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 5.72757 7.01481 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 2 1 36 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) = 4.355 | 4.355 | 4.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -389.08716 -389.08716 3113.0025 1327.4344 1327.4344 6684.1386 -389.08716 0 100 -389.57041 -389.57041 43.927946 111.08626 111.08626 -90.38868 -389.57041 0 200 -389.59619 -389.59619 -79.46071 -125.46371 -100.92943 -11.988994 -389.59619 0 300 -389.5982 -389.5982 -6.2358274 -8.8392095 -9.154089 -0.71418377 -389.5982 0 400 -389.5989 -389.5989 -3.3477883 -1.8416543 -2.7249837 -5.4767269 -389.5989 0 500 -389.59891 -389.59891 0.3539624 0.6951359 0.12643707 0.24031425 -389.59891 0 600 -389.59891 -389.59891 0.31675299 0.37074234 0.43301795 0.14649867 -389.59891 0 700 -389.59891 -389.59891 0.56215916 0.71522135 0.9938622 -0.022606057 -389.59891 0 800 -389.59891 -389.59891 0.64471821 0.33912676 1.1372098 0.45781805 -389.59891 0 900 -389.59891 -389.59891 0.19909258 0.380551 0.090005683 0.12672106 -389.59891 0 1000 -389.59891 -389.59891 0.081336882 0.1190425 0.010138222 0.11482993 -389.59891 0 1100 -389.59891 -389.59891 -0.079055793 -0.073962236 -0.08170305 -0.081502093 -389.59891 0 1200 -389.59891 -389.59891 8.3166676e-05 9.4726175e-05 4.8428752e-05 0.0001063451 -389.59891 0 1300 -389.59891 -389.59891 -2.7305611e-06 -2.7891783e-06 -2.5313424e-06 -2.8711625e-06 -389.59891 0 1346 -389.59891 -389.59891 -2.4782057e-06 2.1646839e-06 -2.7693847e-06 -6.8299162e-06 -389.59891 0 Loop time of 1.07653 on 1 procs for 1346 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.087157409 -389.598907193 -389.598907193 Force two-norm initial, final = 9.01053 9.25429e-09 Force max component initial, final = 8.03708 8.19978e-09 Final line search alpha, max atom move = 1 8.19978e-09 Iterations, force evaluations = 1346 2691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7926 | 0.7926 | 0.7926 | 0.0 | 73.63 Neigh | 0.1261 | 0.1261 | 0.1261 | 0.0 | 11.71 Comm | 0.042697 | 0.042697 | 0.042697 | 0.0 | 3.97 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1149 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14621 ave 14621 max 14621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14621 Ave neighs/atom = 126.043 Neighbor list builds = 303 Dangerous builds = 224 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 : 1346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346 -389.4273 -389.4273 -897.16789 -1030.7539 -1002.8759 -657.87387 -389.4273 0 1400 -389.60999 -389.60999 33.080445 71.216593 49.916058 -21.891316 -389.60999 0 1500 -389.64082 -389.64082 -13.027034 -41.765085 7.7497024 -5.0657186 -389.64082 0 1600 -389.65093 -389.65093 -4.8687313 -13.113365 1.5633352 -3.0561641 -389.65093 0 1700 -389.65096 -389.65096 -0.70198336 -0.16888454 -0.62740474 -1.3096608 -389.65096 0 1800 -389.65096 -389.65096 0.46340549 -1.4026834 -0.30239994 3.0952998 -389.65096 0 1900 -389.65096 -389.65096 0.26636546 -0.6347359 1.5174826 -0.083650298 -389.65096 0 2000 -389.65097 -389.65097 0.92638172 0.99463313 -0.14314394 1.927656 -389.65097 0 2100 -389.65097 -389.65097 -0.67418014 -2.0090527 -1.1286369 1.1151492 -389.65097 0 2200 -389.65097 -389.65097 -2.781284 -2.7821253 -1.3062834 -4.2554433 -389.65097 0 2300 -389.65097 -389.65097 -0.73825334 -0.60205541 -0.65782883 -0.95487577 -389.65097 0 2400 -389.65097 -389.65097 0.079611941 0.24138199 -0.026042256 0.023496088 -389.65097 0 2500 -389.65097 -389.65097 0.0714681 0.19857915 -0.038163388 0.05398854 -389.65097 0 2600 -389.65097 -389.65097 0.033498258 0.12309292 -0.010461458 -0.012136686 -389.65097 0 2700 -389.65097 -389.65097 0.042709343 0.0085058249 0.07951236 0.040109845 -389.65097 0 2800 -389.65097 -389.65097 -0.79264488 -0.64873292 -0.91996048 -0.80924125 -389.65097 0 2891 -389.65097 -389.65097 0.046306041 0.050698219 0.041021495 0.047198409 -389.65097 0 Loop time of 1.14051 on 1 procs for 1545 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.427300549 -389.650968736 -389.650968736 Force two-norm initial, final = 1.9909 0.000114799 Force max component initial, final = 1.24473 6.10414e-05 Final line search alpha, max atom move = 1 6.10414e-05 Iterations, force evaluations = 1545 3089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91745 | 0.91745 | 0.91745 | 0.0 | 80.44 Neigh | 0.052815 | 0.052815 | 0.052815 | 0.0 | 4.63 Comm | 0.041545 | 0.041545 | 0.041545 | 0.0 | 3.64 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1284 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 136 Dangerous builds = 81 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2891 -389.65097 -389.65097 0.046306041 0.050698219 0.041021494 0.047198409 -389.65097 0 2900 -389.65097 -389.65097 0.00034995608 -0.00029747382 0.00047577531 0.00087156675 -389.65097 0 3000 -389.65097 -389.65097 2.90484e-05 4.746109e-05 4.317158e-05 -3.4874695e-06 -389.65097 0 3100 -389.65097 -389.65097 -3.3008482e-09 2.4324854e-07 2.8780032e-08 -2.8193111e-07 -389.65097 0 3167 -389.65097 -389.65097 2.7763119e-09 -3.4684706e-09 1.101453e-08 7.8287687e-10 -389.65097 0 Loop time of 0.199471 on 1 procs for 276 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 = -389.650968736 -389.650968737 -389.650968737 Force two-norm initial, final = 0.000112408 2.29704e-11 Force max component initial, final = 6.10422e-05 1.32618e-11 Final line search alpha, max atom move = 1 1.32618e-11 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16899 | 0.16899 | 0.16899 | 0.0 | 84.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068343 | 0.0068343 | 0.0068343 | 0.0 | 3.43 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.03 Modify | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.15 Other | | 0.02328 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 3167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3167 -389.64254 -389.64254 34.62627 -14.272089 51.571622 66.579277 -389.64254 0 3200 -389.64259 -389.64259 -0.19472735 0.154502 -0.35287957 -0.38580447 -389.64259 0 3300 -389.6426 -389.6426 0.12829038 0.11245236 0.066106685 0.20631209 -389.6426 0 3400 -389.6426 -389.6426 0.038009018 0.0093490671 0.080619623 0.024058364 -389.6426 0 3500 -389.6426 -389.6426 0.16551094 0.17576504 0.12161523 0.19915256 -389.6426 0 3600 -389.6426 -389.6426 -1.1852703e-05 4.4322121e-06 -3.5465485e-05 -4.5248356e-06 -389.6426 0 3670 -389.6426 -389.6426 -6.0619158e-05 -7.4073141e-05 -8.6899066e-05 -2.0885266e-05 -389.6426 0 Loop time of 0.385849 on 1 procs for 503 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 = -389.642535858 -389.642595244 -389.642595244 Force two-norm initial, final = 0.105045 1.40298e-07 Force max component initial, final = 0.0801634 1.04629e-07 Final line search alpha, max atom move = 1 1.04629e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31861 | 0.31861 | 0.31861 | 0.0 | 82.57 Neigh | 0.0075958 | 0.0075958 | 0.0075958 | 0.0 | 1.97 Comm | 0.013529 | 0.013529 | 0.013529 | 0.0 | 3.51 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.14 Other | | 0.04549 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 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 : 3670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3670 -389.62001 -389.62001 101.41899 51.560322 71.092949 181.60371 -389.62001 0 3700 -389.62039 -389.62039 -4.2315992 -15.836841 11.766839 -8.6247951 -389.62039 0 3800 -389.62042 -389.62042 -0.20528179 -0.97496588 -0.12895949 0.48807999 -389.62042 0 3900 -389.62042 -389.62042 -0.030261894 -0.031347074 -0.028047947 -0.031390661 -389.62042 0 4000 -389.62042 -389.62042 0.034854527 0.035518567 0.031033388 0.038011626 -389.62042 0 4100 -389.62042 -389.62042 0.0002178564 0.00034869316 -0.00010013912 0.00040501517 -389.62042 0 4106 -389.62042 -389.62042 8.2237689e-05 6.5592751e-05 6.103824e-05 0.00012008208 -389.62042 0 Loop time of 0.343844 on 1 procs for 436 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.620005225 -389.620421676 -389.620421676 Force two-norm initial, final = 0.249601 2.13981e-07 Force max component initial, final = 0.218666 1.44583e-07 Final line search alpha, max atom move = 1 1.44583e-07 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27102 | 0.27102 | 0.27102 | 0.0 | 78.82 Neigh | 0.022216 | 0.022216 | 0.022216 | 0.0 | 6.46 Comm | 0.012423 | 0.012423 | 0.012423 | 0.0 | 3.61 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.15 Other | | 0.03759 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 58 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4106 -389.58906 -389.58906 171.21922 156.98952 84.540124 272.12801 -389.58906 0 4200 -389.58998 -389.58998 14.23134 10.442272 15.541246 16.710501 -389.58998 0 4300 -389.58998 -389.58998 0.038023842 0.11305228 0.06923588 -0.068216635 -389.58998 0 4400 -389.58998 -389.58998 -0.079365894 -0.01176463 -0.048108848 -0.1782242 -389.58998 0 4451 -389.58998 -389.58998 0.00039998689 0.0025956922 0.0043682168 -0.0057639484 -389.58998 0 Loop time of 0.264734 on 1 procs for 345 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 = -389.589058998 -389.589979785 -389.589979785 Force two-norm initial, final = 0.400681 1.31452e-05 Force max component initial, final = 0.327708 6.94116e-06 Final line search alpha, max atom move = 1 6.94116e-06 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20495 | 0.20495 | 0.20495 | 0.0 | 77.42 Neigh | 0.021581 | 0.021581 | 0.021581 | 0.0 | 8.15 Comm | 0.0098648 | 0.0098648 | 0.0098648 | 0.0 | 3.73 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.02 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.13 Other | | 0.02794 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 4451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4451 -389.55669 -389.55669 256.33989 325.09995 96.072441 347.84729 -389.55669 0 4500 -389.55817 -389.55817 0.30749968 9.9783572 -7.2691012 -1.786757 -389.55817 0 4600 -389.55823 -389.55823 0.31656124 1.0410032 0.017268165 -0.10858765 -389.55823 0 4700 -389.55823 -389.55823 0.13014446 0.17661786 0.1650349 0.048780634 -389.55823 0 4800 -389.55823 -389.55823 0.43027599 0.52438055 1.0464922 -0.28004476 -389.55823 0 4900 -389.55823 -389.55823 -0.032738934 -0.026955691 -0.035192585 -0.036068526 -389.55823 0 5000 -389.55823 -389.55823 -0.0028001243 -0.0011019534 -0.0035404435 -0.003757976 -389.55823 0 5084 -389.55823 -389.55823 -0.00028503185 -0.0002739392 -0.00035486239 -0.00022629395 -389.55823 0 Loop time of 0.429399 on 1 procs for 633 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 = -389.556694761 -389.558230483 -389.558230483 Force two-norm initial, final = 0.594164 6.0708e-07 Force max component initial, final = 0.418988 4.27688e-07 Final line search alpha, max atom move = 1 4.27688e-07 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35142 | 0.35142 | 0.35142 | 0.0 | 81.84 Neigh | 0.015863 | 0.015863 | 0.015863 | 0.0 | 3.69 Comm | 0.014879 | 0.014879 | 0.014879 | 0.0 | 3.47 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.13 Other | | 0.04658 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 5084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5084 -389.53125 -389.53125 354.28946 543.18519 106.26627 413.41691 -389.53125 0 5100 -389.5331 -389.5331 -48.560941 -126.25457 -2.0750303 -17.353221 -389.5331 0 5200 -389.53354 -389.53354 1.715001 4.4766324 0.0039731488 0.6643974 -389.53354 0 5300 -389.53354 -389.53354 -0.44641139 -2.5839878 0.39839741 0.84635617 -389.53354 0 5400 -389.53354 -389.53354 -0.028338562 -0.0094819494 -0.031917426 -0.04361631 -389.53354 0 5500 -389.53354 -389.53354 0.054183086 0.041321357 0.071182797 0.050045103 -389.53354 0 5600 -389.53354 -389.53354 0.0017721063 0.0014580637 0.0018864821 0.001971773 -389.53354 0 5682 -389.53354 -389.53354 3.3895514e-05 -4.7950173e-05 0.00015576512 -6.1284078e-06 -389.53354 0 Loop time of 0.459668 on 1 procs for 598 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.531246509 -389.533542982 -389.533542982 Force two-norm initial, final = 0.840679 2.28084e-07 Force max component initial, final = 0.654512 1.87859e-07 Final line search alpha, max atom move = 1 1.87859e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37385 | 0.37385 | 0.37385 | 0.0 | 81.33 Neigh | 0.016764 | 0.016764 | 0.016764 | 0.0 | 3.65 Comm | 0.016352 | 0.016352 | 0.016352 | 0.0 | 3.56 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.14 Other | | 0.05193 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 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 : 5682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5682 -389.51895 -389.51895 345.6677 534.45369 92.229088 410.32032 -389.51895 0 5700 -389.52058 -389.52058 8.3069816 0.38588266 19.683858 4.8512036 -389.52058 0 5800 -389.52103 -389.52103 -0.97313025 -7.2666527 -5.7573206 10.104583 -389.52103 0 5900 -389.52105 -389.52105 -0.33712264 -0.10513703 -0.90323992 -0.0029909752 -389.52105 0 6000 -389.52105 -389.52105 0.049290454 0.17298309 0.040843848 -0.065955577 -389.52105 0 6085 -389.52105 -389.52105 -0.00055029635 0.00085045055 -5.8849198e-05 -0.0024424904 -389.52105 0 Loop time of 0.362855 on 1 procs for 403 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.51895199 -389.521046664 -389.521046664 Force two-norm initial, final = 0.826439 4.93392e-06 Force max component initial, final = 0.644333 2.94515e-06 Final line search alpha, max atom move = 1 2.94515e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29246 | 0.29246 | 0.29246 | 0.0 | 80.60 Neigh | 0.021308 | 0.021308 | 0.021308 | 0.0 | 5.87 Comm | 0.012031 | 0.012031 | 0.012031 | 0.0 | 3.32 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.13 Other | | 0.0365 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 51 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6085 -389.51046 -389.51046 134.91638 62.615265 40.653025 301.48086 -389.51046 0 6100 -389.51098 -389.51098 -1.2827668 -6.7411998 -8.802735 11.695634 -389.51098 0 6200 -389.51129 -389.51129 9.1919836 7.8696773 13.49324 6.2130341 -389.51129 0 6300 -389.51129 -389.51129 -0.0010120679 0.016919788 -0.0017100021 -0.01824599 -389.51129 0 6400 -389.51129 -389.51129 -0.0090999932 -0.013393601 -0.0043272832 -0.0095790957 -389.51129 0 6500 -389.51129 -389.51129 2.0899266e-05 -0.00020394288 0.00014975299 0.00011688769 -389.51129 0 6530 -389.51129 -389.51129 1.3701911e-07 4.0813381e-05 -1.9639442e-05 -2.0762882e-05 -389.51129 0 Loop time of 0.360919 on 1 procs for 445 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 = -389.510461641 -389.51129223 -389.51129223 Force two-norm initial, final = 0.378176 6.08759e-08 Force max component initial, final = 0.363651 4.9244e-08 Final line search alpha, max atom move = 1 4.9244e-08 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27987 | 0.27987 | 0.27987 | 0.0 | 77.54 Neigh | 0.031761 | 0.031761 | 0.031761 | 0.0 | 8.80 Comm | 0.012913 | 0.012913 | 0.012913 | 0.0 | 3.58 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.14 Other | | 0.03577 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 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 : 6530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6530 -389.49658 -389.49658 119.98449 6.7470188 32.614182 320.59227 -389.49658 0 6600 -389.49752 -389.49752 13.361146 16.556206 10.901195 12.626036 -389.49752 0 6700 -389.49754 -389.49754 0.22067018 0.20613908 0.39162144 0.064250029 -389.49754 0 6800 -389.49754 -389.49754 -6.4497941e-05 0.004508115 -0.0021350116 -0.0025665972 -389.49754 0 6900 -389.49754 -389.49754 -0.0010294392 -0.0012597038 -0.001177317 -0.00065129681 -389.49754 0 6921 -389.49754 -389.49754 1.1703306e-06 -6.2597845e-05 -1.7894986e-05 8.4003822e-05 -389.49754 0 Loop time of 0.300242 on 1 procs for 391 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.4965779 -389.497535212 -389.497535212 Force two-norm initial, final = 0.391319 1.45836e-07 Force max component initial, final = 0.386795 1.01318e-07 Final line search alpha, max atom move = 1 1.01318e-07 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23901 | 0.23901 | 0.23901 | 0.0 | 79.61 Neigh | 0.016677 | 0.016677 | 0.016677 | 0.0 | 5.55 Comm | 0.010636 | 0.010636 | 0.010636 | 0.0 | 3.54 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.13 Other | | 0.03344 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 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 : 6921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6921 -389.47992 -389.47992 147.07802 22.506019 34.442753 384.28527 -389.47992 0 7000 -389.48154 -389.48154 -5.9673541 -8.4341391 -6.626122 -2.8418012 -389.48154 0 7100 -389.48162 -389.48162 -0.75017794 -0.62780345 -0.91229565 -0.71043472 -389.48162 0 7200 -389.48162 -389.48162 0.65126006 0.68159626 0.26010749 1.0120764 -389.48162 0 7300 -389.48162 -389.48162 0.48437306 0.54754426 0.61468945 0.29088546 -389.48162 0 7400 -389.48162 -389.48162 -0.034419921 -0.076994009 -0.052837301 0.026571547 -389.48162 0 7500 -389.48162 -389.48162 0.0090104601 0.049791275 0.034256664 -0.057016559 -389.48162 0 7600 -389.48162 -389.48162 0.069530224 0.074399781 0.05498979 0.079201101 -389.48162 0 7700 -389.48162 -389.48162 -0.00030670015 -0.00031923451 -0.00040110074 -0.0001997652 -389.48162 0 7800 -389.48162 -389.48162 -5.2642147e-05 -7.430061e-05 8.4810178e-06 -9.2106848e-05 -389.48162 0 7892 -389.48162 -389.48162 2.3312853e-07 2.990249e-07 3.5789587e-07 4.2464839e-08 -389.48162 0 Loop time of 0.741105 on 1 procs for 971 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.479917159 -389.481621214 -389.481621214 Force two-norm initial, final = 0.468757 6.04811e-10 Force max component initial, final = 0.463763 4.32233e-10 Final line search alpha, max atom move = 1 4.32233e-10 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59102 | 0.59102 | 0.59102 | 0.0 | 79.75 Neigh | 0.042123 | 0.042123 | 0.042123 | 0.0 | 5.68 Comm | 0.026497 | 0.026497 | 0.026497 | 0.0 | 3.58 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.14 Other | | 0.08029 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14604 ave 14604 max 14604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14604 Ave neighs/atom = 125.897 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 : 7892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7892 -389.4642 -389.4642 191.64343 48.877448 42.096786 483.95605 -389.4642 0 7900 -389.46538 -389.46538 -23.854653 -18.167387 -18.064004 -35.332568 -389.46538 0 8000 -389.46826 -389.46826 -0.60424724 30.159379 -15.36881 -16.603311 -389.46826 0 8100 -389.46849 -389.46849 2.1743938 4.6106866 2.8255391 -0.91304418 -389.46849 0 8200 -389.4685 -389.4685 1.2374791 1.1718357 0.60809744 1.9325042 -389.4685 0 8300 -389.4685 -389.4685 -0.53193663 -1.6405769 1.0679499 -1.0231829 -389.4685 0 8400 -389.4685 -389.4685 -0.2282371 -0.19540607 -0.20416747 -0.28513775 -389.4685 0 8500 -389.4685 -389.4685 -0.1705979 -0.17213259 -0.22255043 -0.11711068 -389.4685 0 8600 -389.4685 -389.4685 -0.013879113 0.0079148961 -0.029188855 -0.020363381 -389.4685 0 8700 -389.4685 -389.4685 -0.00021143654 -0.00073782779 0.0004333126 -0.00032979441 -389.4685 0 8800 -389.4685 -389.4685 -0.00013780564 -0.0001226205 -0.00013749924 -0.00015329719 -389.4685 0 8861 -389.4685 -389.4685 6.8621831e-08 2.0572259e-06 1.1297996e-06 -2.98116e-06 -389.4685 0 Loop time of 0.722275 on 1 procs for 969 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 = -389.464197065 -389.468500127 -389.468500127 Force two-norm initial, final = 0.592161 6.39212e-09 Force max component initial, final = 0.584306 3.59592e-09 Final line search alpha, max atom move = 1 3.59592e-09 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56872 | 0.56872 | 0.56872 | 0.0 | 78.74 Neigh | 0.050213 | 0.050213 | 0.050213 | 0.0 | 6.95 Comm | 0.026135 | 0.026135 | 0.026135 | 0.0 | 3.62 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.13 Other | | 0.07609 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14559 ave 14559 max 14559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14559 Ave neighs/atom = 125.509 Neighbor list builds = 134 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 : 8861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8861 -389.45774 -389.45774 119.77213 -40.168679 30.539668 368.94539 -389.45774 0 8900 -389.45881 -389.45881 -3.8530405 -5.9409747 -2.4123162 -3.2058305 -389.45881 0 9000 -389.4591 -389.4591 4.4233162 12.659114 3.4498033 -2.8389689 -389.4591 0 9100 -389.45913 -389.45913 -0.017835955 -0.13334376 0.062674392 0.0171615 -389.45913 0 9200 -389.45913 -389.45913 0.010631527 -0.00065156341 0.0093247339 0.023221411 -389.45913 0 9292 -389.45913 -389.45913 0.0010166135 0.017404332 -0.015633573 0.0012790816 -389.45913 0 Loop time of 0.321472 on 1 procs for 431 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 = -389.457742513 -389.459132397 -389.459132397 Force two-norm initial, final = 0.451838 3.31104e-05 Force max component initial, final = 0.445864 2.10451e-05 Final line search alpha, max atom move = 1 2.10451e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24415 | 0.24415 | 0.24415 | 0.0 | 75.95 Neigh | 0.032834 | 0.032834 | 0.032834 | 0.0 | 10.21 Comm | 0.012073 | 0.012073 | 0.012073 | 0.0 | 3.76 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.02 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.13 Other | | 0.03193 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 Neighbor list builds = 88 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 : 9292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9292 -389.45159 -389.45159 -201.12001 -468.34377 -30.617204 -104.39906 -389.45159 0 9300 -389.45213 -389.45213 3.3801052 5.8943899 8.9542899 -4.7083642 -389.45213 0 9400 -389.45227 -389.45227 -1.7521104 -1.1075924 -0.83969412 -3.3090448 -389.45227 0 9500 -389.45227 -389.45227 -0.039099601 -0.51764975 0.50735083 -0.10699988 -389.45227 0 9600 -389.45227 -389.45227 0.039576859 0.17632982 -0.36149576 0.30389652 -389.45227 0 9700 -389.45227 -389.45227 -0.014210768 -0.024055541 -0.012454376 -0.0061223888 -389.45227 0 9800 -389.45227 -389.45227 -0.00077003088 -0.013825723 0.0050572013 0.0064584295 -389.45227 0 9900 -389.45227 -389.45227 -7.9514931e-06 0.0003535891 -0.00061724712 0.00023980354 -389.45227 0 10000 -389.45227 -389.45227 8.3953145e-06 -0.00064307658 -0.00050444745 0.00117271 -389.45227 0 10100 -389.45227 -389.45227 -6.3801551e-09 2.2432505e-07 3.1617568e-08 -2.7508308e-07 -389.45227 0 10200 -389.45227 -389.45227 5.2462306e-09 1.0033005e-08 1.4286322e-09 4.2770546e-09 -389.45227 0 10265 -389.45227 -389.45227 -9.9009658e-09 -1.7968281e-08 -3.6528131e-09 -8.0818027e-09 -389.45227 0 Loop time of 0.66399 on 1 procs for 973 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.45158689 -389.452274046 -389.452274046 Force two-norm initial, final = 0.584183 2.703e-11 Force max component initial, final = 0.566189 2.1728e-11 Final line search alpha, max atom move = 1 2.1728e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55425 | 0.55425 | 0.55425 | 0.0 | 83.47 Neigh | 0.014461 | 0.014461 | 0.014461 | 0.0 | 2.18 Comm | 0.022322 | 0.022322 | 0.022322 | 0.0 | 3.36 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.03 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.13 Other | | 0.0719 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 10265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10265 -389.45427 -389.45427 -280.81065 -561.94622 -46.724674 -233.76105 -389.45427 0 10300 -389.45556 -389.45556 -33.405543 -57.812382 -32.150888 -10.253358 -389.45556 0 10400 -389.45563 -389.45563 0.62190883 -0.036939245 0.49995966 1.4027061 -389.45563 0 10500 -389.45563 -389.45563 0.059435859 0.23442619 -0.42769127 0.37157265 -389.45563 0 10600 -389.45563 -389.45563 0.0026254561 0.0049180255 0.002985215 -2.6872178e-05 -389.45563 0 10619 -389.45563 -389.45563 -5.9840544e-05 -9.3000429e-05 5.7698656e-05 -0.00014421986 -389.45563 0 Loop time of 0.261288 on 1 procs for 354 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 = -389.454266068 -389.45563255 -389.45563255 Force two-norm initial, final = 0.742043 6.93443e-07 Force max component initial, final = 0.679125 1.74233e-07 Final line search alpha, max atom move = 1 1.74233e-07 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20984 | 0.20984 | 0.20984 | 0.0 | 80.31 Neigh | 0.013788 | 0.013788 | 0.013788 | 0.0 | 5.28 Comm | 0.0091703 | 0.0091703 | 0.0091703 | 0.0 | 3.51 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.14 Other | | 0.02806 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 10619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10619 -389.46485 -389.46485 -198.98537 -369.36955 -29.194711 -198.39185 -389.46485 0 10700 -389.46567 -389.46567 -0.45781708 -0.22868416 -0.76190549 -0.38286159 -389.46567 0 10800 -389.46567 -389.46567 -0.81907433 -0.90745304 -0.026867959 -1.522902 -389.46567 0 10900 -389.46567 -389.46567 -0.23935479 -0.27687495 -0.40869057 -0.032498863 -389.46567 0 11000 -389.46567 -389.46567 -0.43728762 -0.38336053 -0.52363812 -0.40486421 -389.46567 0 11100 -389.46567 -389.46567 0.0413996 0.034561112 0.036436777 0.053200911 -389.46567 0 11200 -389.46567 -389.46567 -0.00070584718 0.0027474071 0.0057294476 -0.010594396 -389.46567 0 11300 -389.46567 -389.46567 0.0025437586 -0.0097584376 -0.006187828 0.023577541 -389.46567 0 11400 -389.46567 -389.46567 0.0045275701 0.0041683491 -0.0001910668 0.0096054279 -389.46567 0 11452 -389.46567 -389.46567 6.4004325e-07 -7.2366842e-06 -1.8828515e-05 2.7985329e-05 -389.46567 0 Loop time of 0.607879 on 1 procs for 833 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 = -389.464853279 -389.465673846 -389.465673846 Force two-norm initial, final = 0.511799 6.08538e-08 Force max component initial, final = 0.446197 3.38e-08 Final line search alpha, max atom move = 1 3.38e-08 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51324 | 0.51324 | 0.51324 | 0.0 | 84.43 Neigh | 0.010615 | 0.010615 | 0.010615 | 0.0 | 1.75 Comm | 0.019356 | 0.019356 | 0.019356 | 0.0 | 3.18 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.13 Other | | 0.06377 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 11452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11452 -389.4756 -389.4756 -114.97748 -203.31905 -8.0436598 -133.56972 -389.4756 0 11500 -389.47593 -389.47593 -0.58836237 -1.4281671 -1.8994324 1.5625124 -389.47593 0 11600 -389.47595 -389.47595 0.040371893 0.45249586 -0.59672419 0.265344 -389.47595 0 11700 -389.47595 -389.47595 -0.041357163 -0.01846588 -0.047490577 -0.05811503 -389.47595 0 11800 -389.47595 -389.47595 -0.00014956472 -0.00089904475 0.00066313796 -0.00021278739 -389.47595 0 11900 -389.47595 -389.47595 -3.6836568e-07 -2.0942117e-06 -1.8150231e-06 2.8041377e-06 -389.47595 0 11955 -389.47595 -389.47595 4.1217916e-09 -9.4706334e-08 3.0686323e-07 -1.9979152e-07 -389.47595 0 Loop time of 0.353757 on 1 procs for 503 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 = -389.475595246 -389.475945455 -389.475945455 Force two-norm initial, final = 0.297129 4.62697e-10 Force max component initial, final = 0.245535 3.70465e-10 Final line search alpha, max atom move = 1 3.70465e-10 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29384 | 0.29384 | 0.29384 | 0.0 | 83.06 Neigh | 0.0082443 | 0.0082443 | 0.0082443 | 0.0 | 2.33 Comm | 0.01219 | 0.01219 | 0.01219 | 0.0 | 3.45 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.03 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.14 Other | | 0.03888 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14583 ave 14583 max 14583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14583 Ave neighs/atom = 125.716 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 : 11955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11955 -389.4817 -389.4817 -48.671447 -95.457885 13.201717 -63.758173 -389.4817 0 12000 -389.48177 -389.48177 6.4407701 10.154064 3.6745237 5.4937221 -389.48177 0 12100 -389.48178 -389.48178 0.15551385 0.26192173 0.094894443 0.10972537 -389.48178 0 12184 -389.48178 -389.48178 0.034799989 0.048304888 0.034160308 0.02193477 -389.48178 0 Loop time of 0.148473 on 1 procs for 229 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 = -389.481695023 -389.481775526 -389.481775526 Force two-norm initial, final = 0.141067 8.03372e-05 Force max component initial, final = 0.115258 5.83263e-05 Final line search alpha, max atom move = 1 5.83263e-05 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12335 | 0.12335 | 0.12335 | 0.0 | 83.08 Neigh | 0.0040169 | 0.0040169 | 0.0040169 | 0.0 | 2.71 Comm | 0.0050468 | 0.0050468 | 0.0050468 | 0.0 | 3.40 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.02 Modify | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.14 Other | | 0.01582 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14599 ave 14599 max 14599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14599 Ave neighs/atom = 125.853 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 : 12184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12184 -389.48029 -389.48029 10.27647 -21.889365 37.60389 15.114885 -389.48029 0 12200 -389.4803 -389.4803 0.33032069 0.3874923 0.14743594 0.45603384 -389.4803 0 12300 -389.4803 -389.4803 -0.049010409 -0.056420472 -0.050363089 -0.040247665 -389.4803 0 12391 -389.4803 -389.4803 0.0034369725 0.014212598 -0.0086261758 0.0047244951 -389.4803 0 Loop time of 0.135171 on 1 procs for 207 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 = -389.480294389 -389.480300362 -389.480300362 Force two-norm initial, final = 0.0558333 3.00579e-05 Force max component initial, final = 0.0454006 1.71605e-05 Final line search alpha, max atom move = 1 1.71605e-05 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11483 | 0.11483 | 0.11483 | 0.0 | 84.95 Neigh | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.67 Comm | 0.0044246 | 0.0044246 | 0.0044246 | 0.0 | 3.27 Output | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.03 Modify | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.15 Other | | 0.01477 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 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 : 12391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12391 -389.47015 -389.47015 70.991901 38.333972 68.600768 106.04096 -389.47015 0 12400 -389.47031 -389.47031 32.799596 46.154133 1.2077247 51.036929 -389.47031 0 12500 -389.47035 -389.47035 1.6520934 -2.8252525 2.6934714 5.0880613 -389.47035 0 12600 -389.47035 -389.47035 0.75098357 -0.18088035 0.93578811 1.498043 -389.47035 0 12700 -389.47035 -389.47035 0.56662167 0.082437702 0.68903907 0.92838823 -389.47035 0 12800 -389.47035 -389.47035 -0.04947468 -0.19876471 -0.046795437 0.097136113 -389.47035 0 12900 -389.47035 -389.47035 -0.0032839733 0.0052143412 -0.0077681012 -0.0072981599 -389.47035 0 12935 -389.47035 -389.47035 -0.0011552256 -0.0012289362 -0.0011482122 -0.0010885284 -389.47035 0 Loop time of 0.377645 on 1 procs for 544 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 = -389.470148711 -389.470352038 -389.470352038 Force two-norm initial, final = 0.163121 2.73573e-06 Force max component initial, final = 0.128029 1.48397e-06 Final line search alpha, max atom move = 1 1.48397e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3115 | 0.3115 | 0.3115 | 0.0 | 82.48 Neigh | 0.01199 | 0.01199 | 0.01199 | 0.0 | 3.17 Comm | 0.012893 | 0.012893 | 0.012893 | 0.0 | 3.41 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.15 Other | | 0.0406 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14552 ave 14552 max 14552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14552 Ave neighs/atom = 125.448 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 : 12935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12935 -389.45192 -389.45192 139.41448 101.83183 110.02168 206.38994 -389.45192 0 13000 -389.45267 -389.45267 -1.5348244 -1.614461 -1.3266083 -1.6634039 -389.45267 0 13100 -389.45268 -389.45268 -0.023585268 0.10312548 -0.39727388 0.22339259 -389.45268 0 13200 -389.45268 -389.45268 -0.011834983 0.040305029 0.17149374 -0.24730372 -389.45268 0 13300 -389.45268 -389.45268 -0.067484375 -0.05268251 -0.11114181 -0.038628808 -389.45268 0 13400 -389.45268 -389.45268 0.0024685245 -0.028872218 0.016411965 0.019865827 -389.45268 0 13500 -389.45268 -389.45268 -0.0053680345 0.015302122 -0.012773248 -0.018632978 -389.45268 0 13600 -389.45268 -389.45268 -0.0038778976 -0.0060488504 -0.0083379868 0.0027531444 -389.45268 0 13700 -389.45268 -389.45268 1.1378764e-05 1.2780976e-05 1.0717606e-05 1.063771e-05 -389.45268 0 13718 -389.45268 -389.45268 5.8028168e-06 5.6642126e-06 5.3425991e-06 6.4016386e-06 -389.45268 0 Loop time of 0.800565 on 1 procs for 783 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.451924536 -389.452684757 -389.452684757 Force two-norm initial, final = 0.315401 1.38813e-08 Force max component initial, final = 0.249214 7.73017e-09 Final line search alpha, max atom move = 1 7.73017e-09 Iterations, force evaluations = 783 1565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63987 | 0.63987 | 0.63987 | 0.0 | 79.93 Neigh | 0.021521 | 0.021521 | 0.021521 | 0.0 | 2.69 Comm | 0.031193 | 0.031193 | 0.031193 | 0.0 | 3.90 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.10 Other | | 0.1071 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14536 ave 14536 max 14536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14536 Ave neighs/atom = 125.31 Neighbor list builds = 56 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13718 -389.42866 -389.42866 213.10786 181.29519 164.33012 293.69827 -389.42866 0 13800 -389.43032 -389.43032 19.674014 13.056882 25.161878 20.803282 -389.43032 0 13900 -389.43033 -389.43033 -0.2937905 -0.10653813 -0.64479405 -0.13003931 -389.43033 0 14000 -389.43033 -389.43033 -0.77740046 -0.52118084 -0.92897879 -0.88204177 -389.43033 0 14100 -389.43033 -389.43033 0.09077557 -0.028480912 0.036764443 0.26404318 -389.43033 0 14200 -389.43033 -389.43033 0.30378124 0.34343337 0.42484428 0.14306607 -389.43033 0 14300 -389.43033 -389.43033 0.12375512 0.22391553 -0.0097324076 0.15708222 -389.43033 0 14400 -389.43033 -389.43033 0.062111254 0.062680196 0.073406745 0.050246822 -389.43033 0 14500 -389.43033 -389.43033 -0.001381228 0.00091801529 -7.7645847e-05 -0.0049840534 -389.43033 0 14543 -389.43033 -389.43033 7.41609e-05 0.00011131511 0.0014179421 -0.0013067745 -389.43033 0 Loop time of 0.736164 on 1 procs for 825 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.428662718 -389.430333437 -389.430333437 Force two-norm initial, final = 0.472473 2.39902e-06 Force max component initial, final = 0.354716 1.71304e-06 Final line search alpha, max atom move = 1 1.71304e-06 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57023 | 0.57023 | 0.57023 | 0.0 | 77.46 Neigh | 0.049031 | 0.049031 | 0.049031 | 0.0 | 6.66 Comm | 0.027906 | 0.027906 | 0.027906 | 0.0 | 3.79 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.11 Other | | 0.08803 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14536 ave 14536 max 14536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14536 Ave neighs/atom = 125.31 Neighbor list builds = 37 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 : 14543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14543 -389.40595 -389.40595 287.14379 283.69187 229.59959 348.13992 -389.40595 0 14600 -389.40866 -389.40866 21.984149 18.598359 21.616708 25.737381 -389.40866 0 14700 -389.40874 -389.40874 -0.17756718 -0.46861997 0.48262365 -0.54670521 -389.40874 0 14800 -389.40874 -389.40874 -0.028024082 -0.13131806 0.065709609 -0.018463794 -389.40874 0 14900 -389.40874 -389.40874 -0.11272693 -0.09084681 -0.42596318 0.17862921 -389.40874 0 15000 -389.40874 -389.40874 -0.0043927929 -0.0034485597 -0.0051079582 -0.0046218606 -389.40874 0 15028 -389.40874 -389.40874 0.00048409693 -0.001766455 5.2829894e-05 0.0031659159 -389.40874 0 Loop time of 0.444598 on 1 procs for 485 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 = -389.405949451 -389.408737941 -389.408737941 Force two-norm initial, final = 0.622713 4.74357e-06 Force max component initial, final = 0.420617 3.82582e-06 Final line search alpha, max atom move = 1 3.82582e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37706 | 0.37706 | 0.37706 | 0.0 | 84.81 Neigh | 0.024128 | 0.024128 | 0.024128 | 0.0 | 5.43 Comm | 0.011516 | 0.011516 | 0.011516 | 0.0 | 2.59 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.02 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.09 Other | | 0.03144 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14531 ave 14531 max 14531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14531 Ave neighs/atom = 125.267 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 : 15028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15028 -389.39035 -389.39035 333.3131 356.18309 272.12411 371.6321 -389.39035 0 15100 -389.39369 -389.39369 -1.3616021 -1.6582742 -1.8717847 -0.55474752 -389.39369 0 15200 -389.39384 -389.39384 -0.39784895 -0.30740443 0.82133045 -1.7074729 -389.39384 0 15300 -389.39384 -389.39384 -0.88033415 -0.22663569 -1.9992093 -0.41515742 -389.39384 0 15400 -389.39384 -389.39384 0.082261495 0.070593478 0.081570852 0.094620155 -389.39384 0 15500 -389.39384 -389.39384 0.0013496099 0.0046882276 -0.0065129416 0.0058735438 -389.39384 0 15600 -389.39384 -389.39384 0.00033673846 0.0013622548 -0.0010308941 0.00067885469 -389.39384 0 15613 -389.39384 -389.39384 -0.000720179 0.0066199487 -0.011255859 0.002475373 -389.39384 0 Loop time of 0.384828 on 1 procs for 585 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 = -389.390347776 -389.393842459 -389.393842459 Force two-norm initial, final = 0.718095 1.63527e-05 Force max component initial, final = 0.449231 1.36131e-05 Final line search alpha, max atom move = 1 1.36131e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3134 | 0.3134 | 0.3134 | 0.0 | 81.44 Neigh | 0.01886 | 0.01886 | 0.01886 | 0.0 | 4.90 Comm | 0.013071 | 0.013071 | 0.013071 | 0.0 | 3.40 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.13 Other | | 0.03891 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 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 : 15613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15613 -389.38189 -389.38189 217.14344 178.92064 183.6571 288.85257 -389.38189 0 15700 -389.384 -389.384 -5.3341598 -0.73390021 -8.1862263 -7.0823529 -389.384 0 15800 -389.38403 -389.38403 0.29677372 0.25527556 0.30578897 0.32925664 -389.38403 0 15900 -389.38403 -389.38403 0.10611571 -0.16441088 0.30577886 0.17697916 -389.38403 0 16000 -389.38403 -389.38403 -0.012811543 0.40385776 -0.15772951 -0.28456288 -389.38403 0 16065 -389.38403 -389.38403 0.0027688518 -0.0070239725 0.018431516 -0.0031009879 -389.38403 0 Loop time of 0.312376 on 1 procs for 452 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381886299 -389.384030848 -389.384030848 Force two-norm initial, final = 0.481123 2.45884e-05 Force max component initial, final = 0.349381 2.2301e-05 Final line search alpha, max atom move = 1 2.2301e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24329 | 0.24329 | 0.24329 | 0.0 | 77.89 Neigh | 0.026834 | 0.026834 | 0.026834 | 0.0 | 8.59 Comm | 0.011348 | 0.011348 | 0.011348 | 0.0 | 3.63 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.12 Other | | 0.03046 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14486 ave 14486 max 14486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14486 Ave neighs/atom = 124.879 Neighbor list builds = 80 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16065 -389.37007 -389.37007 115.14632 21.872234 122.60091 200.96581 -389.37007 0 16100 -389.37131 -389.37131 -9.1895529 -1.9806525 8.8049861 -34.392992 -389.37131 0 16200 -389.37141 -389.37141 -0.25447249 0.003011971 -0.53775238 -0.22867707 -389.37141 0 16300 -389.37142 -389.37142 -0.11781225 -0.18390619 -0.14715476 -0.022375795 -389.37142 0 16400 -389.37142 -389.37142 -0.15767832 -0.023671017 -0.40263818 -0.046725756 -389.37142 0 16500 -389.37142 -389.37142 0.00071580278 0.0014088946 0.00041386055 0.00032465321 -389.37142 0 16546 -389.37142 -389.37142 0.007463936 0.0082037224 0.0062517215 0.0079363641 -389.37142 0 Loop time of 0.341842 on 1 procs for 481 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 = -389.370067051 -389.371419134 -389.371419134 Force two-norm initial, final = 0.300659 1.58299e-05 Force max component initial, final = 0.243176 9.93107e-06 Final line search alpha, max atom move = 1 9.93107e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26826 | 0.26826 | 0.26826 | 0.0 | 78.48 Neigh | 0.026215 | 0.026215 | 0.026215 | 0.0 | 7.67 Comm | 0.012321 | 0.012321 | 0.012321 | 0.0 | 3.60 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.02 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.13 Other | | 0.03453 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14486 ave 14486 max 14486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14486 Ave neighs/atom = 124.879 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 : 16546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16546 -389.35456 -389.35456 117.92908 30.209716 150.56362 173.0139 -389.35456 0 16600 -389.35585 -389.35585 1.1767299 20.200228 -12.10905 -4.5609885 -389.35585 0 16700 -389.3559 -389.3559 0.046469959 0.17391616 0.068052317 -0.1025586 -389.3559 0 16800 -389.3559 -389.3559 -0.027659101 -0.024534482 -0.029238286 -0.029204535 -389.3559 0 16900 -389.3559 -389.3559 -0.095357183 -0.11182422 -0.0866006 -0.087646726 -389.3559 0 17000 -389.3559 -389.3559 0.0015187035 0.0062087121 0.00084548842 -0.0024980899 -389.3559 0 17100 -389.3559 -389.3559 -1.8675837e-05 -3.2183903e-05 -0.00014196674 0.00011812313 -389.3559 0 17200 -389.3559 -389.3559 9.0696663e-08 1.9172116e-07 5.4106459e-08 2.6262374e-08 -389.3559 0 17214 -389.3559 -389.3559 -9.9494287e-08 -1.8966151e-07 -1.1073162e-07 1.9102718e-09 -389.3559 0 Loop time of 0.44082 on 1 procs for 668 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 = -389.354556888 -389.355902768 -389.355902768 Force two-norm initial, final = 0.294807 5.65972e-10 Force max component initial, final = 0.209411 2.2967e-10 Final line search alpha, max atom move = 1 2.2967e-10 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3547 | 0.3547 | 0.3547 | 0.0 | 80.46 Neigh | 0.024881 | 0.024881 | 0.024881 | 0.0 | 5.64 Comm | 0.015457 | 0.015457 | 0.015457 | 0.0 | 3.51 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.12 Other | | 0.04513 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14468 ave 14468 max 14468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14468 Ave neighs/atom = 124.724 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 : 17214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17214 -389.33813 -389.33813 133.61238 55.002666 183.29866 162.53582 -389.33813 0 17300 -389.33951 -389.33951 -5.5772314 21.015801 -23.31356 -14.433935 -389.33951 0 17400 -389.33954 -389.33954 1.3042789 1.5584737 1.6804727 0.6738903 -389.33954 0 17500 -389.33954 -389.33954 -0.11570185 -0.052565497 -0.16026893 -0.13427113 -389.33954 0 17600 -389.33954 -389.33954 -0.00072608766 -0.00065280931 -0.0010781158 -0.0004473379 -389.33954 0 17669 -389.33954 -389.33954 3.5468042e-08 3.1613487e-06 -3.5096505e-06 4.5470595e-07 -389.33954 0 Loop time of 0.335476 on 1 procs for 455 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 = -389.338128595 -389.339543864 -389.339543864 Force two-norm initial, final = 0.317455 1.01769e-08 Force max component initial, final = 0.22193 4.25027e-09 Final line search alpha, max atom move = 1 4.25027e-09 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26433 | 0.26433 | 0.26433 | 0.0 | 78.79 Neigh | 0.023442 | 0.023442 | 0.023442 | 0.0 | 6.99 Comm | 0.012003 | 0.012003 | 0.012003 | 0.0 | 3.58 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.13 Other | | 0.03515 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 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 : 17669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17669 -389.32314 -389.32314 162.61257 100.33191 209.40029 178.10551 -389.32314 0 17700 -389.32441 -389.32441 -23.137713 -64.430476 42.350586 -47.33325 -389.32441 0 17800 -389.32476 -389.32476 -8.4881128 -14.216888 -1.588183 -9.6592676 -389.32476 0 17900 -389.32477 -389.32477 0.19988401 1.1509644 0.62891682 -1.1802292 -389.32477 0 18000 -389.32477 -389.32477 0.057576494 0.05738441 0.043155991 0.072189081 -389.32477 0 18079 -389.32477 -389.32477 0.0044480513 0.00045916451 -0.0021356762 0.015020666 -389.32477 0 Loop time of 0.279718 on 1 procs for 410 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 = -389.32313746 -389.324769613 -389.324769613 Force two-norm initial, final = 0.365751 1.84893e-05 Force max component initial, final = 0.25363 1.81935e-05 Final line search alpha, max atom move = 1 1.81935e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22183 | 0.22183 | 0.22183 | 0.0 | 79.31 Neigh | 0.019697 | 0.019697 | 0.019697 | 0.0 | 7.04 Comm | 0.0098767 | 0.0098767 | 0.0098767 | 0.0 | 3.53 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.13 Other | | 0.02787 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18079 -389.31238 -389.31238 198.3362 171.77868 198.28836 224.94157 -389.31238 0 18100 -389.31368 -389.31368 -96.069261 -8.1797976 -99.096482 -180.9315 -389.31368 0 18200 -389.31437 -389.31437 -1.7193017 0.81869002 -5.3702306 -0.60636467 -389.31437 0 18300 -389.31439 -389.31439 0.070562808 0.13576107 0.069970108 0.0059572464 -389.31439 0 18400 -389.31439 -389.31439 -0.0084968207 -0.0073891735 -0.013592548 -0.0045087408 -389.31439 0 18500 -389.31439 -389.31439 3.5667889e-05 -0.00016191731 0.0002585175 1.0403476e-05 -389.31439 0 18600 -389.31439 -389.31439 -2.4302977e-06 -3.2855699e-06 -7.434365e-07 -3.2618866e-06 -389.31439 0 18684 -389.31439 -389.31439 2.2103928e-07 -3.1521588e-07 -8.4980137e-08 1.0633139e-06 -389.31439 0 Loop time of 0.582185 on 1 procs for 605 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 = -389.312376672 -389.314391323 -389.314391323 Force two-norm initial, final = 0.427838 1.36715e-09 Force max component initial, final = 0.272586 1.28847e-09 Final line search alpha, max atom move = 1 1.28847e-09 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44934 | 0.44934 | 0.44934 | 0.0 | 77.18 Neigh | 0.072693 | 0.072693 | 0.072693 | 0.0 | 12.49 Comm | 0.015861 | 0.015861 | 0.015861 | 0.0 | 2.72 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.10 Other | | 0.04362 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14384 ave 14384 max 14384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14384 Ave neighs/atom = 124 Neighbor list builds = 106 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 : 18684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18684 -389.30871 -389.30871 223.15698 266.97684 105.91389 296.58022 -389.30871 0 18700 -389.3101 -389.3101 -17.919542 -18.464052 -18.304163 -16.99041 -389.3101 0 18800 -389.31105 -389.31105 -3.9186127 -3.0424956 -0.9364107 -7.7769318 -389.31105 0 18900 -389.3111 -389.3111 -1.9741912 -2.5198162 0.29647124 -3.6992286 -389.3111 0 19000 -389.3111 -389.3111 -1.5261566 -0.84041487 -1.9222691 -1.8157859 -389.3111 0 19100 -389.3111 -389.3111 0.52408747 -0.34150747 1.3544054 0.55936451 -389.3111 0 19200 -389.3111 -389.3111 0.32959527 0.035355543 0.67503333 0.27839694 -389.3111 0 19300 -389.3111 -389.3111 0.064263334 0.21908008 -0.08224342 0.055953345 -389.3111 0 19400 -389.3111 -389.3111 0.17656643 0.24076184 0.12395212 0.16498531 -389.3111 0 19480 -389.3111 -389.3111 0.00031841692 0.00054135173 0.0015440102 -0.0011301111 -389.3111 0 Loop time of 0.536118 on 1 procs for 796 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.308708823 -389.311102673 -389.311102673 Force two-norm initial, final = 0.507173 3.3098e-06 Force max component initial, final = 0.35961 1.87384e-06 Final line search alpha, max atom move = 1 1.87384e-06 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42958 | 0.42958 | 0.42958 | 0.0 | 80.13 Neigh | 0.031833 | 0.031833 | 0.031833 | 0.0 | 5.94 Comm | 0.019194 | 0.019194 | 0.019194 | 0.0 | 3.58 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.14 Other | | 0.05462 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14339 ave 14339 max 14339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14339 Ave neighs/atom = 123.612 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 : 19480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19480 -389.3141 -389.3141 235.91347 333.94148 5.7395441 368.05938 -389.3141 0 19500 -389.31557 -389.31557 23.678086 21.460171 -4.9283322 54.502419 -389.31557 0 19600 -389.3166 -389.3166 -13.041423 -14.833506 -32.229639 7.9388741 -389.3166 0 19700 -389.31661 -389.31661 -0.70421305 -0.30665922 -0.76163848 -1.0443414 -389.31661 0 19800 -389.31661 -389.31661 -0.6905152 -0.58042211 -1.0136223 -0.47750124 -389.31661 0 19900 -389.31661 -389.31661 0.018009228 0.015355816 0.020782893 0.017888977 -389.31661 0 19967 -389.31661 -389.31661 -0.0024309747 0.00058437476 -0.0041478943 -0.0037294046 -389.31661 0 Loop time of 0.417841 on 1 procs for 487 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.314096745 -389.316607714 -389.316607714 Force two-norm initial, final = 0.607521 6.85903e-06 Force max component initial, final = 0.44656 5.03789e-06 Final line search alpha, max atom move = 1 5.03789e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31578 | 0.31578 | 0.31578 | 0.0 | 75.57 Neigh | 0.056745 | 0.056745 | 0.056745 | 0.0 | 13.58 Comm | 0.012597 | 0.012597 | 0.012597 | 0.0 | 3.01 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.10 Other | | 0.03224 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 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 : 19967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19967 -389.32569 -389.32569 140.80526 136.06352 -0.8668667 287.21914 -389.32569 0 20000 -389.32638 -389.32638 5.1674748 10.453486 7.7808452 -2.7319074 -389.32638 0 20100 -389.32656 -389.32656 0.078000989 0.749578 -0.7229831 0.20740806 -389.32656 0 20200 -389.32656 -389.32656 0.13727207 0.20627585 -0.083920566 0.28946093 -389.32656 0 20300 -389.32656 -389.32656 0.025873903 0.018636999 0.043287333 0.015697377 -389.32656 0 20400 -389.32656 -389.32656 -0.00013400627 -9.7772366e-05 -0.004459349 0.0041551026 -389.32656 0 20500 -389.32656 -389.32656 -0.0054332209 -0.0040260757 -0.0069972302 -0.0052763567 -389.32656 0 20600 -389.32656 -389.32656 -1.2651942e-05 -0.00015289024 0.00027939847 -0.00016446405 -389.32656 0 20646 -389.32656 -389.32656 2.5298183e-06 -1.0810162e-08 5.0275116e-06 2.5727535e-06 -389.32656 0 Loop time of 0.490222 on 1 procs for 679 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 = -389.325690484 -389.326563118 -389.326563118 Force two-norm initial, final = 0.388287 1.69813e-08 Force max component initial, final = 0.348684 6.10647e-09 Final line search alpha, max atom move = 1 6.10647e-09 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39967 | 0.39967 | 0.39967 | 0.0 | 81.53 Neigh | 0.023691 | 0.023691 | 0.023691 | 0.0 | 4.83 Comm | 0.016623 | 0.016623 | 0.016623 | 0.0 | 3.39 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.13 Other | | 0.04947 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 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 : 20646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20646 -389.33269 -389.33269 47.473812 15.977807 -0.65321503 127.09684 -389.33269 0 20700 -389.33281 -389.33281 4.8721169 -0.90050813 11.12459 4.3922684 -389.33281 0 20800 -389.33281 -389.33281 0.33329032 0.052480015 0.078166571 0.86922437 -389.33281 0 20900 -389.33281 -389.33281 0.35857941 0.17173661 0.082691834 0.82130978 -389.33281 0 21000 -389.33281 -389.33281 -0.60666085 -0.48482859 -1.2330832 -0.1020708 -389.33281 0 21100 -389.33281 -389.33281 0.011187917 -0.014515785 0.037708636 0.010370899 -389.33281 0 21200 -389.33281 -389.33281 0.03308394 0.016242132 0.093566274 -0.010556587 -389.33281 0 21285 -389.33281 -389.33281 -0.0019070138 -0.0068804624 0.0037205888 -0.0025611679 -389.33281 0 Loop time of 0.463206 on 1 procs for 639 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 = -389.332693834 -389.332812834 -389.332812834 Force two-norm initial, final = 0.156429 1.19275e-05 Force max component initial, final = 0.154339 8.35619e-06 Final line search alpha, max atom move = 1 8.35619e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37273 | 0.37273 | 0.37273 | 0.0 | 80.47 Neigh | 0.01119 | 0.01119 | 0.01119 | 0.0 | 2.42 Comm | 0.014081 | 0.014081 | 0.014081 | 0.0 | 3.04 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.13 Other | | 0.06452 | | | 13.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 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 : 21285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21285 -389.33351 -389.33351 4.6688411 3.1878601 -1.5534515 12.372115 -389.33351 0 21300 -389.33351 -389.33351 1.8848821 3.0195653 3.3110749 -0.67599405 -389.33351 0 21400 -389.33351 -389.33351 0.35921103 0.32407426 0.32225359 0.43130525 -389.33351 0 21500 -389.33351 -389.33351 0.30129244 -0.048354397 0.58315502 0.36907671 -389.33351 0 21600 -389.33351 -389.33351 0.09285005 0.11024091 0.082545502 0.085763737 -389.33351 0 21700 -389.33351 -389.33351 -0.00057131549 0.00095885667 -0.0013345553 -0.0013382479 -389.33351 0 21800 -389.33351 -389.33351 -2.3812679e-05 -2.4450418e-05 -2.1737642e-05 -2.5249977e-05 -389.33351 0 21843 -389.33351 -389.33351 6.5782795e-07 -9.8011946e-07 7.0453284e-07 2.2490705e-06 -389.33351 0 Loop time of 0.425762 on 1 procs for 558 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.333512455 -389.333513538 -389.333513538 Force two-norm initial, final = 0.0157137 4.29802e-09 Force max component initial, final = 0.0150252 2.73134e-09 Final line search alpha, max atom move = 1 2.73134e-09 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35669 | 0.35669 | 0.35669 | 0.0 | 83.78 Neigh | 0.001354 | 0.001354 | 0.001354 | 0.0 | 0.32 Comm | 0.011927 | 0.011927 | 0.011927 | 0.0 | 2.80 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.12 Other | | 0.05518 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 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 : 21843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21843 -389.32828 -389.32828 -21.236047 -6.0396067 -3.2786206 -54.389915 -389.32828 0 21900 -389.3283 -389.3283 2.3350711 1.4656996 5.181079 0.35843483 -389.3283 0 22000 -389.3283 -389.3283 0.59110162 0.96280427 -0.20354876 1.0140493 -389.3283 0 22100 -389.3283 -389.3283 0.75510769 1.1424921 1.2772634 -0.1544324 -389.3283 0 22200 -389.32831 -389.32831 1.9584438 3.3023036 1.3730612 1.1999664 -389.32831 0 22300 -389.32831 -389.32831 0.1688336 0.21986186 0.11655786 0.17008108 -389.32831 0 22400 -389.32831 -389.32831 0.16968302 0.27241947 -0.0076969707 0.24432657 -389.32831 0 22500 -389.32831 -389.32831 0.062593016 0.21124405 -0.017055937 -0.0064090685 -389.32831 0 22600 -389.32831 -389.32831 -0.0017215293 -0.04083142 0.033003724 0.002663108 -389.32831 0 22700 -389.32831 -389.32831 -0.00063495183 -0.00061843676 -0.00064884187 -0.00063757687 -389.32831 0 22749 -389.32831 -389.32831 -4.1254637e-06 -1.684299e-05 3.5049478e-05 -3.0582879e-05 -389.32831 0 Loop time of 0.797799 on 1 procs for 906 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 = -389.328280317 -389.328305205 -389.328305205 Force two-norm initial, final = 0.0670336 6.07176e-08 Force max component initial, final = 0.0660539 4.25633e-08 Final line search alpha, max atom move = 1 4.25633e-08 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6682 | 0.6682 | 0.6682 | 0.0 | 83.76 Neigh | 0.0052538 | 0.0052538 | 0.0052538 | 0.0 | 0.66 Comm | 0.050771 | 0.050771 | 0.050771 | 0.0 | 6.36 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.11 Other | | 0.07258 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 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 : 22749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22749 -389.31736 -389.31736 -57.002569 -51.11146 -5.5207061 -114.37554 -389.31736 0 22800 -389.3175 -389.3175 3.6795916 1.8849114 4.7106537 4.4432096 -389.3175 0 22900 -389.31752 -389.31752 -0.55975631 -0.57758936 -1.2386697 0.1369901 -389.31752 0 23000 -389.31752 -389.31752 -1.439533 -1.3605545 -1.0677923 -1.8902523 -389.31752 0 23100 -389.31752 -389.31752 -0.45463008 -0.49648782 -0.42813326 -0.43926915 -389.31752 0 23200 -389.31752 -389.31752 -0.013704517 -0.005977039 -0.031960722 -0.0031757904 -389.31752 0 23300 -389.31752 -389.31752 -0.0038548101 -0.011126294 0.0070109828 -0.0074491196 -389.31752 0 23400 -389.31752 -389.31752 -0.0051078979 0.01749905 -0.017590583 -0.015232161 -389.31752 0 23500 -389.31752 -389.31752 -5.976056e-05 0.0001935247 -8.3822059e-05 -0.00028898432 -389.31752 0 23555 -389.31752 -389.31752 -1.1425947e-05 2.1122321e-05 -2.5085556e-05 -3.0314605e-05 -389.31752 0 Loop time of 0.754642 on 1 procs for 806 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.317358165 -389.317516122 -389.317516122 Force two-norm initial, final = 0.153447 9.47333e-08 Force max component initial, final = 0.138898 3.68172e-08 Final line search alpha, max atom move = 1 3.68172e-08 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63149 | 0.63149 | 0.63149 | 0.0 | 83.68 Neigh | 0.0127 | 0.0127 | 0.0127 | 0.0 | 1.68 Comm | 0.030038 | 0.030038 | 0.030038 | 0.0 | 3.98 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.10 Other | | 0.07951 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 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 : 23555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23555 -389.30503 -389.30503 -178.22915 -278.8086 -7.8770536 -248.0018 -389.30503 0 23600 -389.30628 -389.30628 16.653589 41.910646 49.077069 -41.026947 -389.30628 0 23700 -389.30662 -389.30662 -2.2547193 -6.7018395 -7.9322795 7.8699611 -389.30662 0 23800 -389.30663 -389.30663 -1.9141818 -1.8332823 -1.2640048 -2.6452583 -389.30663 0 23900 -389.30663 -389.30663 -0.028095276 -0.026128378 -0.014176287 -0.043981163 -389.30663 0 23982 -389.30663 -389.30663 -4.8783284e-06 0.00032421941 -0.00060251604 0.00026366165 -389.30663 0 Loop time of 0.289406 on 1 procs for 427 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 = -389.305027704 -389.306634498 -389.306634498 Force two-norm initial, final = 0.456126 1.22143e-06 Force max component initial, final = 0.338542 7.30816e-07 Final line search alpha, max atom move = 1 7.30816e-07 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21688 | 0.21688 | 0.21688 | 0.0 | 74.94 Neigh | 0.034492 | 0.034492 | 0.034492 | 0.0 | 11.92 Comm | 0.010905 | 0.010905 | 0.010905 | 0.0 | 3.77 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.12 Other | | 0.02671 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14283 ave 14283 max 14283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14283 Ave neighs/atom = 123.129 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 : 23982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23982 -389.30087 -389.30087 -239.88734 -306.44058 -55.65375 -357.56769 -389.30087 0 24000 -389.30319 -389.30319 17.122531 -0.81753997 27.41054 24.774591 -389.30319 0 24100 -389.30672 -389.30672 -21.66714 -11.912216 -34.702274 -18.386929 -389.30672 0 24200 -389.3071 -389.3071 -5.484911 -4.61236 -2.1572917 -9.6850812 -389.3071 0 24300 -389.30712 -389.30712 -1.4914718 -0.43353236 0.8809929 -4.9218759 -389.30712 0 24400 -389.30713 -389.30713 0.074423717 -0.41286263 0.34769715 0.28843662 -389.30713 0 24500 -389.30713 -389.30713 -6.0800163e-05 -0.030949891 0.022563658 0.0082038318 -389.30713 0 24535 -389.30713 -389.30713 -0.00033115589 0.0020617682 -0.001526643 -0.0015285929 -389.30713 0 Loop time of 0.372442 on 1 procs for 553 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 = -389.30087329 -389.307125637 -389.307125637 Force two-norm initial, final = 0.580348 3.71199e-06 Force max component initial, final = 0.433892 2.49772e-06 Final line search alpha, max atom move = 1 2.49772e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28068 | 0.28068 | 0.28068 | 0.0 | 75.36 Neigh | 0.042344 | 0.042344 | 0.042344 | 0.0 | 11.37 Comm | 0.014102 | 0.014102 | 0.014102 | 0.0 | 3.79 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.11 Other | | 0.03481 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 130 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 : 24535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24535 -389.31425 -389.31425 -271.89456 -205.24732 -213.1009 -397.33547 -389.31425 0 24600 -389.31771 -389.31771 38.541298 38.341365 40.808274 36.474255 -389.31771 0 24700 -389.31799 -389.31799 0.017246544 -0.98939603 1.1569636 -0.11582794 -389.31799 0 24800 -389.318 -389.318 -0.61792868 -0.65586165 -0.40915148 -0.78877292 -389.318 0 24900 -389.318 -389.318 -0.064966686 0.82292177 0.49803039 -1.5158522 -389.318 0 25000 -389.318 -389.318 -0.21773097 -0.33478323 0.09074389 -0.40915357 -389.318 0 25100 -389.318 -389.318 -0.36661534 -0.77420702 -0.16873179 -0.1569072 -389.318 0 25200 -389.318 -389.318 -0.10584746 -0.21606442 -0.1199684 0.018490435 -389.318 0 25300 -389.318 -389.318 0.011682434 0.0075020469 -0.0065167072 0.034061961 -389.318 0 25400 -389.318 -389.318 -0.00034488841 -0.00034810711 -0.00050516678 -0.00018139133 -389.318 0 25422 -389.318 -389.318 3.9637508e-05 3.8985447e-05 4.0108459e-05 3.9818617e-05 -389.318 0 Loop time of 0.65352 on 1 procs for 887 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 = -389.314251804 -389.317996857 -389.317996857 Force two-norm initial, final = 0.608836 9.2813e-08 Force max component initial, final = 0.481507 4.85678e-08 Final line search alpha, max atom move = 1 4.85678e-08 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53624 | 0.53624 | 0.53624 | 0.0 | 82.05 Neigh | 0.033697 | 0.033697 | 0.033697 | 0.0 | 5.16 Comm | 0.021057 | 0.021057 | 0.021057 | 0.0 | 3.22 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.12 Other | | 0.06161 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 25422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25422 -389.33115 -389.33115 -249.74606 -129.38433 -238.49982 -381.35402 -389.33115 0 25500 -389.33388 -389.33388 28.589075 -3.1536264 64.62988 24.290971 -389.33388 0 25600 -389.33399 -389.33399 -0.081318782 5.3375118 -8.1226758 2.5412077 -389.33399 0 25700 -389.33399 -389.33399 -0.27227869 0.16386892 -1.2895496 0.30884465 -389.33399 0 25800 -389.334 -389.334 -0.0027215447 -0.079911871 0.083750037 -0.0120028 -389.334 0 25900 -389.334 -389.334 0.079050389 0.13967243 0.048950897 0.048527839 -389.334 0 26000 -389.334 -389.334 0.052740812 0.038912116 0.060592631 0.058717688 -389.334 0 26100 -389.334 -389.334 -0.0057862654 -0.0016698824 -0.0027907182 -0.012898196 -389.334 0 26200 -389.334 -389.334 -0.00020504303 -0.0002755722 -0.00015282485 -0.00018673205 -389.334 0 26208 -389.334 -389.334 -2.6233665e-06 1.0503008e-05 -1.2618952e-05 -5.7541556e-06 -389.334 0 Loop time of 0.487039 on 1 procs for 786 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 = -389.331151722 -389.333995403 -389.333995403 Force two-norm initial, final = 0.577488 1.80717e-07 Force max component initial, final = 0.461774 3.42934e-08 Final line search alpha, max atom move = 1 3.42934e-08 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40456 | 0.40456 | 0.40456 | 0.0 | 83.07 Neigh | 0.013968 | 0.013968 | 0.013968 | 0.0 | 2.87 Comm | 0.016658 | 0.016658 | 0.016658 | 0.0 | 3.42 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.13 Other | | 0.05109 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 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 : 26208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26208 -389.34902 -389.34902 -225.85204 -86.703454 -209.81564 -381.03702 -389.34902 0 26300 -389.35151 -389.35151 -33.471201 -30.067461 -40.75891 -29.587233 -389.35151 0 26400 -389.35163 -389.35163 -0.30737799 -0.57402143 -0.016761916 -0.33135061 -389.35163 0 26500 -389.35163 -389.35163 -0.50449455 -0.42783164 -0.6459527 -0.43969931 -389.35163 0 26600 -389.35163 -389.35163 -0.13651341 -0.11963582 -0.088429733 -0.20147469 -389.35163 0 26700 -389.35163 -389.35163 0.012493781 0.031974614 0.02066937 -0.015162641 -389.35163 0 26800 -389.35163 -389.35163 0.053058614 0.048862626 0.074120883 0.036192333 -389.35163 0 26900 -389.35163 -389.35163 0.0031341607 -0.00075679257 -0.00066773327 0.010827008 -389.35163 0 26906 -389.35163 -389.35163 0.042767696 0.019291056 0.058336412 0.050675622 -389.35163 0 Loop time of 0.455904 on 1 procs for 698 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.349023448 -389.351629171 -389.351629171 Force two-norm initial, final = 0.549339 9.80458e-05 Force max component initial, final = 0.461126 7.05762e-05 Final line search alpha, max atom move = 1 7.05762e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36782 | 0.36782 | 0.36782 | 0.0 | 80.68 Neigh | 0.024322 | 0.024322 | 0.024322 | 0.0 | 5.33 Comm | 0.016174 | 0.016174 | 0.016174 | 0.0 | 3.55 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.14 Other | | 0.04686 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 69 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 : 26906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26906 -389.36556 -389.36556 -205.91803 -65.86419 -170.99454 -380.89536 -389.36556 0 27000 -389.36808 -389.36808 1.0196137 0.33816475 2.2923663 0.42831008 -389.36808 0 27100 -389.3681 -389.3681 -0.7072597 -0.48322835 -0.71038153 -0.92816922 -389.3681 0 27200 -389.3681 -389.3681 0.25094001 0.57009657 -0.0016542179 0.18437769 -389.3681 0 27236 -389.3681 -389.3681 0.0009615423 -0.0025966944 -0.00038589609 0.0058672174 -389.3681 0 Loop time of 0.216455 on 1 procs for 330 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 = -389.365560301 -389.368104089 -389.368104089 Force two-norm initial, final = 0.525294 1.95893e-05 Force max component initial, final = 0.46074 7.09787e-06 Final line search alpha, max atom move = 1 7.09787e-06 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16703 | 0.16703 | 0.16703 | 0.0 | 77.17 Neigh | 0.018853 | 0.018853 | 0.018853 | 0.0 | 8.71 Comm | 0.0081453 | 0.0081453 | 0.0081453 | 0.0 | 3.76 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.03 Modify | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.13 Other | | 0.02208 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27236 -389.37906 -389.37906 -225.79581 -78.832528 -135.81183 -462.74306 -389.37906 0 27300 -389.38257 -389.38257 -51.063012 -7.1229956 -91.38649 -54.679552 -389.38257 0 27400 -389.38303 -389.38303 -1.1253085 0.87566703 -3.0692106 -1.182382 -389.38303 0 27500 -389.38303 -389.38303 0.81673314 2.1733447 -0.30266804 0.57952276 -389.38303 0 27600 -389.38303 -389.38303 -0.019372324 0.0023302232 -0.071673044 0.011225849 -389.38303 0 27700 -389.38303 -389.38303 0.017157231 0.024249376 0.011977367 0.015244948 -389.38303 0 27800 -389.38303 -389.38303 1.8456723e-06 6.2391063e-05 -3.8742321e-05 -1.8111725e-05 -389.38303 0 27807 -389.38303 -389.38303 -1.3996771e-05 -1.3826616e-05 -1.5903933e-05 -1.2259765e-05 -389.38303 0 Loop time of 0.382693 on 1 procs for 571 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 = -389.379062091 -389.383032673 -389.383032673 Force two-norm initial, final = 0.604885 3.04719e-08 Force max component initial, final = 0.559519 1.92178e-08 Final line search alpha, max atom move = 1 1.92178e-08 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30311 | 0.30311 | 0.30311 | 0.0 | 79.20 Neigh | 0.025996 | 0.025996 | 0.025996 | 0.0 | 6.79 Comm | 0.013883 | 0.013883 | 0.013883 | 0.0 | 3.63 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.03 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.13 Other | | 0.0391 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14541 Ave neighs/atom = 125.353 Neighbor list builds = 82 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27807 -389.39769 -389.39769 -419.7452 -285.8773 -191.19998 -782.15832 -389.39769 0 27900 -389.4082 -389.4082 -7.667554 -6.4256313 -14.91466 -1.6623702 -389.4082 0 28000 -389.40848 -389.40848 -0.30830494 -0.77393306 -0.9013279 0.75034614 -389.40848 0 28100 -389.40848 -389.40848 -0.74857965 -1.339376 -0.55510474 -0.35125816 -389.40848 0 28200 -389.40848 -389.40848 -0.41447975 -0.65658501 -0.28438734 -0.30246689 -389.40848 0 28300 -389.40848 -389.40848 -0.3047699 -0.17180606 -0.56865335 -0.1738503 -389.40848 0 28400 -389.40848 -389.40848 -0.38976901 -0.53574277 -0.048251737 -0.58531253 -389.40848 0 28500 -389.40848 -389.40848 -0.45897313 -0.59495785 -0.13986407 -0.64209746 -389.40848 0 28600 -389.40848 -389.40848 -0.0054188601 -0.0053416228 -0.0067851327 -0.0041298247 -389.40848 0 28700 -389.40848 -389.40848 -0.00096990235 -0.0032987188 0.00021281282 0.00017619895 -389.40848 0 28800 -389.40848 -389.40848 -0.00066939764 -0.0010418149 -0.00020071635 -0.00076566162 -389.40848 0 28868 -389.40848 -389.40848 -3.0373955e-06 6.268485e-05 7.9507074e-05 -0.00015130411 -389.40848 0 Loop time of 0.715467 on 1 procs for 1061 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.397693259 -389.408482651 -389.408482651 Force two-norm initial, final = 1.04821 8.20158e-07 Force max component initial, final = 0.945188 1.82915e-07 Final line search alpha, max atom move = 1 1.82915e-07 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56991 | 0.56991 | 0.56991 | 0.0 | 79.66 Neigh | 0.044358 | 0.044358 | 0.044358 | 0.0 | 6.20 Comm | 0.02574 | 0.02574 | 0.02574 | 0.0 | 3.60 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.13 Other | | 0.07435 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 Neighbor list builds = 126 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 : 28868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28868 -389.44545 -389.44545 -529.01364 -449.42912 -277.65007 -859.96172 -389.44545 0 28900 -389.45413 -389.45413 -79.115603 -72.280645 -138.14721 -26.918953 -389.45413 0 29000 -389.456 -389.456 -0.88185348 -6.554242 8.3547019 -4.4460203 -389.456 0 29100 -389.45601 -389.45601 0.18704481 0.19036865 0.18456327 0.18620253 -389.45601 0 29200 -389.45601 -389.45601 -0.029289206 0.0307096 -0.024317375 -0.094259843 -389.45601 0 29300 -389.45601 -389.45601 0.00077944679 -0.015748902 0.0033684321 0.01471881 -389.45601 0 29400 -389.45601 -389.45601 2.2359661e-05 0.00024892979 6.0621186e-06 -0.00018791293 -389.45601 0 29500 -389.45601 -389.45601 -2.0548218e-06 -2.9482476e-06 -2.0438562e-06 -1.1723617e-06 -389.45601 0 29519 -389.45601 -389.45601 -1.3629111e-07 -1.5749311e-07 -1.6253377e-07 -8.8846471e-08 -389.45601 0 Loop time of 0.464183 on 1 procs for 651 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 = -389.445454048 -389.456008972 -389.456008972 Force two-norm initial, final = 1.23838 5.01216e-10 Force max component initial, final = 1.03805 1.95969e-10 Final line search alpha, max atom move = 1 1.95969e-10 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35695 | 0.35695 | 0.35695 | 0.0 | 76.90 Neigh | 0.041928 | 0.041928 | 0.041928 | 0.0 | 9.03 Comm | 0.017453 | 0.017453 | 0.017453 | 0.0 | 3.76 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.13 Other | | 0.04712 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 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 : 29519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29519 -389.50802 -389.50802 -413.43051 -319.8133 -209.69179 -710.78645 -389.50802 0 29600 -389.51458 -389.51458 -81.968427 -61.934534 -87.198262 -96.772484 -389.51458 0 29700 -389.51474 -389.51474 1.4451193 9.1970111 -0.084616848 -4.7770362 -389.51474 0 29800 -389.51475 -389.51475 -0.014925226 -0.024862822 -0.16717186 0.14725901 -389.51475 0 29900 -389.51475 -389.51475 -1.3199988 -2.2131579 -0.94655804 -0.80028039 -389.51475 0 30000 -389.51475 -389.51475 0.011545308 -0.0049101614 0.020082596 0.019463489 -389.51475 0 30100 -389.51475 -389.51475 0.089683273 0.13271416 0.085984839 0.050350821 -389.51475 0 30126 -389.51475 -389.51475 0.0021241309 0.016095226 -0.004110771 -0.0056120628 -389.51475 0 Loop time of 0.40718 on 1 procs for 607 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 = -389.508024029 -389.514746355 -389.514746355 Force two-norm initial, final = 0.994429 2.6147e-05 Force max component initial, final = 0.857123 1.9396e-05 Final line search alpha, max atom move = 1 1.9396e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32316 | 0.32316 | 0.32316 | 0.0 | 79.37 Neigh | 0.026841 | 0.026841 | 0.026841 | 0.0 | 6.59 Comm | 0.014611 | 0.014611 | 0.014611 | 0.0 | 3.59 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.14 Other | | 0.04189 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14592 ave 14592 max 14592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14592 Ave neighs/atom = 125.793 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 : 30126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30126 -389.56715 -389.56715 -295.04216 -204.51656 -128.72391 -551.88602 -389.56715 0 30200 -389.57114 -389.57114 6.3812096 -9.8118466 19.033305 9.9221706 -389.57114 0 30300 -389.57118 -389.57118 0.70834133 0.61668931 0.80472758 0.70360711 -389.57118 0 30400 -389.57118 -389.57118 -0.064844124 -0.032601508 -0.6894809 0.52755004 -389.57118 0 30500 -389.57118 -389.57118 -0.0032424603 -0.0060318714 0.00028606564 -0.0039815752 -389.57118 0 30600 -389.57118 -389.57118 -6.5678585e-07 -6.7668984e-07 -5.5037089e-07 -7.4329683e-07 -389.57118 0 30700 -389.57118 -389.57118 6.6576544e-10 2.3318352e-11 1.3582133e-09 6.1576463e-10 -389.57118 0 30713 -389.57118 -389.57118 -3.3102353e-10 -3.7831405e-10 -8.13216e-10 1.9845945e-10 -389.57118 0 Loop time of 0.389501 on 1 procs for 587 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 = -389.567154121 -389.571178888 -389.571178888 Force two-norm initial, final = 0.745123 1.30173e-12 Force max component initial, final = 0.665071 9.79499e-13 Final line search alpha, max atom move = 1 9.79499e-13 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30141 | 0.30141 | 0.30141 | 0.0 | 77.38 Neigh | 0.035144 | 0.035144 | 0.035144 | 0.0 | 9.02 Comm | 0.014377 | 0.014377 | 0.014377 | 0.0 | 3.69 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.13 Other | | 0.03798 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 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 : 30713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30713 -389.61372 -389.61372 -196.11394 -135.79745 -64.008323 -388.53605 -389.61372 0 30800 -389.61572 -389.61572 -2.0801993 -0.21961653 -1.944975 -4.0760064 -389.61572 0 30900 -389.61574 -389.61574 0.011865066 0.043215799 0.021526691 -0.02914729 -389.61574 0 31000 -389.61574 -389.61574 -0.0036258573 -0.0060614906 -0.016840606 0.012024525 -389.61574 0 31100 -389.61574 -389.61574 -0.022964239 -0.035391685 -0.012479932 -0.0210211 -389.61574 0 31176 -389.61574 -389.61574 -5.0005848e-06 -1.4313645e-06 -6.4117354e-06 -7.1586544e-06 -389.61574 0 Loop time of 0.288463 on 1 procs for 463 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 = -389.613722138 -389.615736234 -389.615736234 Force two-norm initial, final = 0.516423 8.16043e-08 Force max component initial, final = 0.46802 1.62505e-08 Final line search alpha, max atom move = 1 1.62505e-08 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23054 | 0.23054 | 0.23054 | 0.0 | 79.92 Neigh | 0.018125 | 0.018125 | 0.018125 | 0.0 | 6.28 Comm | 0.010557 | 0.010557 | 0.010557 | 0.0 | 3.66 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.13 Other | | 0.0288 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 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 : 31176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31176 -389.64222 -389.64222 -109.66893 -92.737899 -13.550578 -222.71832 -389.64222 0 31200 -389.64282 -389.64282 -2.0423148 -3.5912783 0.71921796 -3.2548841 -389.64282 0 31300 -389.64289 -389.64289 1.4555129 1.0126562 2.0002643 1.3536182 -389.64289 0 31400 -389.64289 -389.64289 -0.52384302 -0.83087424 -0.49817736 -0.24247747 -389.64289 0 31500 -389.64289 -389.64289 0.065466982 -0.10593985 0.07416281 0.22817799 -389.64289 0 31600 -389.64289 -389.64289 -0.031720515 -0.047378771 -0.021390774 -0.026392001 -389.64289 0 31700 -389.64289 -389.64289 -7.7555232e-05 -8.5094487e-05 -7.7906107e-05 -6.9665101e-05 -389.64289 0 31800 -389.64289 -389.64289 8.0721148e-08 5.1210021e-06 -8.7712229e-06 3.8923842e-06 -389.64289 0 31900 -389.64289 -389.64289 5.5760329e-09 1.9028917e-08 4.77986e-08 -5.0099419e-08 -389.64289 0 31973 -389.64289 -389.64289 9.328667e-10 -1.2310463e-08 7.8702423e-09 7.2388212e-09 -389.64289 0 Loop time of 0.498828 on 1 procs for 797 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 = -389.642219577 -389.642886016 -389.642886016 Force two-norm initial, final = 0.299652 2.03895e-11 Force max component initial, final = 0.268209 1.4823e-11 Final line search alpha, max atom move = 1 1.4823e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41498 | 0.41498 | 0.41498 | 0.0 | 83.19 Neigh | 0.012126 | 0.012126 | 0.012126 | 0.0 | 2.43 Comm | 0.017105 | 0.017105 | 0.017105 | 0.0 | 3.43 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.14 Other | | 0.0538 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 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 : 31973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31973 -389.65087 -389.65087 -31.682516 -55.981887 25.134024 -64.199686 -389.65087 0 32000 -389.65092 -389.65092 -0.62094599 -0.21428093 -1.0421287 -0.6064283 -389.65092 0 32100 -389.65093 -389.65093 0.38755423 0.49593698 0.40626982 0.26045587 -389.65093 0 32200 -389.65093 -389.65093 0.097690182 0.010145646 0.081903654 0.20102125 -389.65093 0 32300 -389.65093 -389.65093 0.067591455 -0.021348566 0.049394494 0.17472844 -389.65093 0 32400 -389.65093 -389.65093 0.002453078 0.025689503 -0.032665128 0.014334859 -389.65093 0 32500 -389.65093 -389.65093 0.00025434962 -2.9594413e-05 0.0023076199 -0.0015149766 -389.65093 0 32600 -389.65093 -389.65093 -4.4256071e-05 -7.4665658e-05 -2.5497722e-05 -3.2604834e-05 -389.65093 0 32683 -389.65093 -389.65093 -1.3309425e-05 -2.5222768e-05 1.0720848e-05 -2.5426354e-05 -389.65093 0 Loop time of 0.465409 on 1 procs for 710 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 = -389.650869623 -389.650927692 -389.650927692 Force two-norm initial, final = 0.108935 5.62445e-08 Force max component initial, final = 0.0773015 3.06161e-08 Final line search alpha, max atom move = 1 3.06161e-08 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38799 | 0.38799 | 0.38799 | 0.0 | 83.37 Neigh | 0.009836 | 0.009836 | 0.009836 | 0.0 | 2.11 Comm | 0.016154 | 0.016154 | 0.016154 | 0.0 | 3.47 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.14 Other | | 0.05064 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 32683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32683 -389.64792 -389.64792 11.973378 4.4089556 7.5727361 23.938441 -389.64792 0 32700 -389.64792 -389.64792 -11.258332 -8.6815865 -11.7911 -13.302309 -389.64792 0 32800 -389.64792 -389.64792 0.017945855 -0.045919787 -0.10155177 0.20130912 -389.64792 0 32900 -389.64792 -389.64792 0.0059760716 0.029078766 -0.08521802 0.074067469 -389.64792 0 32998 -389.64792 -389.64792 0.003227909 -0.0061678525 0.013585592 0.0022659877 -389.64792 0 Loop time of 0.192779 on 1 procs for 315 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 = -389.647915689 -389.647923231 -389.647923231 Force two-norm initial, final = 0.0316561 2.12841e-05 Force max component initial, final = 0.0288226 1.63577e-05 Final line search alpha, max atom move = 1 1.63577e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16155 | 0.16155 | 0.16155 | 0.0 | 83.80 Neigh | 0.0036545 | 0.0036545 | 0.0036545 | 0.0 | 1.90 Comm | 0.0066307 | 0.0066307 | 0.0066307 | 0.0 | 3.44 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.03 Modify | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.13 Other | | 0.02064 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 32998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32998 -389.63799 -389.63799 40.496348 -9.6718238 51.770394 79.390473 -389.63799 0 33000 -389.638 -389.638 -5.7025831 0.7483202 -6.0623351 -11.793734 -389.638 0 33100 -389.63807 -389.63807 -0.042287752 -0.019051952 -0.7273233 0.619512 -389.63807 0 33200 -389.63807 -389.63807 -0.12610439 -0.097347219 -0.12669261 -0.15427335 -389.63807 0 33300 -389.63807 -389.63807 -0.058451286 -0.12736972 -0.0146996 -0.03328454 -389.63807 0 33400 -389.63807 -389.63807 0.0027404471 0.010152535 -0.011921587 0.0099903936 -389.63807 0 33500 -389.63807 -389.63807 0.00041632265 0.00026111492 0.00034534582 0.0006425072 -389.63807 0 33600 -389.63807 -389.63807 3.8346577e-07 -2.1630965e-06 -3.416979e-07 3.6551917e-06 -389.63807 0 33627 -389.63807 -389.63807 -3.0860616e-06 -3.6162431e-06 -2.1276146e-06 -3.5143271e-06 -389.63807 0 Loop time of 0.409075 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 = -389.637991045 -389.638074592 -389.638074592 Force two-norm initial, final = 0.117531 6.60844e-09 Force max component initial, final = 0.09559 4.35462e-09 Final line search alpha, max atom move = 1 4.35462e-09 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3395 | 0.3395 | 0.3395 | 0.0 | 82.99 Neigh | 0.0095856 | 0.0095856 | 0.0095856 | 0.0 | 2.34 Comm | 0.014191 | 0.014191 | 0.014191 | 0.0 | 3.47 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.14 Other | | 0.04512 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 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 : 33627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33627 -389.61445 -389.61445 107.34344 58.859938 70.975032 192.19535 -389.61445 0 33700 -389.61491 -389.61491 -8.1991777 -2.6415882 -12.098215 -9.8577302 -389.61491 0 33800 -389.61492 -389.61492 -0.062949053 -0.1376021 0.073226529 -0.12447158 -389.61492 0 33900 -389.61492 -389.61492 -0.34531923 -0.50275363 -0.32173308 -0.21147099 -389.61492 0 34000 -389.61492 -389.61492 0.043388797 0.16379458 0.082574708 -0.11620289 -389.61492 0 34100 -389.61492 -389.61492 0.090829385 0.12659953 0.086706173 0.059182449 -389.61492 0 34200 -389.61492 -389.61492 0.004673851 0.0045887696 -0.011199184 0.020631967 -389.61492 0 34300 -389.61492 -389.61492 0.0063250036 -0.050032336 0.034493799 0.034513548 -389.61492 0 34330 -389.61492 -389.61492 -0.0017464388 -0.020936455 0.025317342 -0.0096202032 -389.61492 0 Loop time of 0.447903 on 1 procs for 703 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.614454619 -389.614920398 -389.614920398 Force two-norm initial, final = 0.263777 4.72037e-05 Force max component initial, final = 0.231424 3.049e-05 Final line search alpha, max atom move = 1 3.049e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36835 | 0.36835 | 0.36835 | 0.0 | 82.24 Neigh | 0.015467 | 0.015467 | 0.015467 | 0.0 | 3.45 Comm | 0.015665 | 0.015665 | 0.015665 | 0.0 | 3.50 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.03 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.14 Other | | 0.04765 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 34330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34330 -389.58312 -389.58312 178.0471 168.63184 84.492622 281.01683 -389.58312 0 34400 -389.58408 -389.58408 -2.0230731 1.9512861 -7.4204175 -0.60008786 -389.58408 0 34500 -389.5841 -389.5841 0.31290015 0.43149885 0.45133855 0.055863051 -389.5841 0 34600 -389.58411 -389.58411 0.35106657 0.50206322 0.94636886 -0.39523236 -389.58411 0 34700 -389.58411 -389.58411 -0.10796877 -0.13464516 -0.042355596 -0.14690555 -389.58411 0 34800 -389.58411 -389.58411 -0.011713811 -0.003441484 -0.0088705958 -0.022829353 -389.58411 0 34900 -389.58411 -389.58411 -0.055820647 -0.063639305 -0.042792244 -0.061030392 -389.58411 0 34959 -389.58411 -389.58411 0.010177305 0.0088556867 0.011472695 0.010203532 -389.58411 0 Loop time of 0.403809 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 = -389.583124296 -389.584105953 -389.584105953 Force two-norm initial, final = 0.416656 2.15789e-05 Force max component initial, final = 0.338422 1.38212e-05 Final line search alpha, max atom move = 1 1.38212e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33163 | 0.33163 | 0.33163 | 0.0 | 82.13 Neigh | 0.013768 | 0.013768 | 0.013768 | 0.0 | 3.41 Comm | 0.015119 | 0.015119 | 0.015119 | 0.0 | 3.74 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.14 Other | | 0.04264 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 34959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34959 -389.5511 -389.5511 264.8042 342.13929 96.341884 355.93143 -389.5511 0 35000 -389.5526 -389.5526 -14.600244 -41.973118 28.987269 -30.814882 -389.5526 0 35100 -389.55271 -389.55271 -0.081390538 2.3942226 0.61093231 -3.2493265 -389.55271 0 35200 -389.55271 -389.55271 -0.021696898 -0.040566296 0.002790581 -0.02731498 -389.55271 0 35292 -389.55271 -389.55271 -0.0097123854 0.026113433 -0.024530431 -0.030720158 -389.55271 0 Loop time of 0.241947 on 1 procs for 333 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 = -389.551099209 -389.552710811 -389.552710811 Force two-norm initial, final = 0.615064 5.76293e-05 Force max component initial, final = 0.428743 3.70085e-05 Final line search alpha, max atom move = 1 3.70085e-05 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1851 | 0.1851 | 0.1851 | 0.0 | 76.51 Neigh | 0.02283 | 0.02283 | 0.02283 | 0.0 | 9.44 Comm | 0.0090344 | 0.0090344 | 0.0090344 | 0.0 | 3.73 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.14 Other | | 0.02461 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 35292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35292 -389.52673 -389.52673 359.98742 555.20245 105.89158 418.86824 -389.52673 0 35300 -389.52822 -389.52822 49.673222 67.438575 30.304254 51.276835 -389.52822 0 35400 -389.52908 -389.52908 4.0336217 -6.4892141 13.413495 5.176584 -389.52908 0 35500 -389.52909 -389.52909 -0.089836711 -0.68578497 0.25160888 0.16466595 -389.52909 0 35600 -389.52909 -389.52909 -0.19057934 -0.11059186 -0.19266462 -0.26848154 -389.52909 0 35700 -389.52909 -389.52909 0.80342849 0.32805954 1.1753457 0.90688027 -389.52909 0 35759 -389.52909 -389.52909 -0.028384898 -0.022116423 -0.026851372 -0.0361869 -389.52909 0 Loop time of 0.284217 on 1 procs for 467 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 = -389.52673263 -389.529088784 -389.529088784 Force two-norm initial, final = 0.855938 8.49567e-05 Force max component initial, final = 0.66903 4.36168e-05 Final line search alpha, max atom move = 1 4.36168e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23547 | 0.23547 | 0.23547 | 0.0 | 82.85 Neigh | 0.0088067 | 0.0088067 | 0.0088067 | 0.0 | 3.10 Comm | 0.0096836 | 0.0096836 | 0.0096836 | 0.0 | 3.41 Output | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.02 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.13 Other | | 0.02982 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 27 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35759 -389.51538 -389.51538 329.0117 496.7195 87.004749 403.31086 -389.51538 0 35800 -389.51712 -389.51712 -103.78192 -154.3146 -130.25675 -26.774425 -389.51712 0 35900 -389.51734 -389.51734 -4.5134451 1.3205541 -6.8258135 -8.0350758 -389.51734 0 36000 -389.51735 -389.51735 -0.92106757 -0.57922025 -1.479201 -0.70478142 -389.51735 0 36100 -389.51735 -389.51735 -0.55537682 -0.23347184 -0.63944763 -0.79321097 -389.51735 0 36200 -389.51735 -389.51735 -0.10498451 -0.39929012 0.22068269 -0.13634609 -389.51735 0 36300 -389.51735 -389.51735 -0.014855968 -0.01536032 -0.014724088 -0.014483495 -389.51735 0 36382 -389.51735 -389.51735 -0.027389751 -0.0011518552 -0.060349375 -0.020668022 -389.51735 0 Loop time of 0.407832 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 = -389.515379014 -389.517348723 -389.517348723 Force two-norm initial, final = 0.784892 7.89366e-05 Force max component initial, final = 0.598881 7.28234e-05 Final line search alpha, max atom move = 1 7.28234e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32301 | 0.32301 | 0.32301 | 0.0 | 79.20 Neigh | 0.02735 | 0.02735 | 0.02735 | 0.0 | 6.71 Comm | 0.01485 | 0.01485 | 0.01485 | 0.0 | 3.64 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.13 Other | | 0.04199 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14627 ave 14627 max 14627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14627 Ave neighs/atom = 126.095 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 : 36382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36382 -389.50665 -389.50665 131.81732 52.664028 39.092882 303.69506 -389.50665 0 36400 -389.50722 -389.50722 -83.347558 -40.866892 -33.801115 -175.37467 -389.50722 0 36500 -389.50749 -389.50749 -3.068631 -7.2359853 0.50944831 -2.4793561 -389.50749 0 36600 -389.50749 -389.50749 -0.39941757 -0.52609344 -0.40753519 -0.26462409 -389.50749 0 36666 -389.50749 -389.50749 -0.0013836301 -0.0030032794 -0.0028513171 0.0017037062 -389.50749 0 Loop time of 0.196885 on 1 procs for 284 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 = -389.506651992 -389.507494565 -389.507494565 Force two-norm initial, final = 0.378204 9.84048e-06 Force max component initial, final = 0.366339 3.62387e-06 Final line search alpha, max atom move = 1 3.62387e-06 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14704 | 0.14704 | 0.14704 | 0.0 | 74.68 Neigh | 0.022856 | 0.022856 | 0.022856 | 0.0 | 11.61 Comm | 0.0075352 | 0.0075352 | 0.0075352 | 0.0 | 3.83 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.13 Other | | 0.01915 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 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 : 36666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36666 -389.49281 -389.49281 123.22296 8.5070953 33.00301 328.15876 -389.49281 0 36700 -389.49361 -389.49361 11.361689 -33.934282 -3.6778889 71.697236 -389.49361 0 36800 -389.49383 -389.49383 0.056015638 1.676743 -1.1797346 -0.32896148 -389.49383 0 36900 -389.49383 -389.49383 -0.039574872 0.057658694 0.05926406 -0.23564737 -389.49383 0 37000 -389.49383 -389.49383 0.00026298522 0.0016421524 0.035336083 -0.03618928 -389.49383 0 37030 -389.49383 -389.49383 -0.00084944468 -0.0011134734 -0.00082117965 -0.00061368102 -389.49383 0 Loop time of 0.241085 on 1 procs for 364 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 = -389.492811012 -389.493833437 -389.493833437 Force two-norm initial, final = 0.400515 1.21558e-05 Force max component initial, final = 0.395942 2.73939e-06 Final line search alpha, max atom move = 1 2.73939e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19174 | 0.19174 | 0.19174 | 0.0 | 79.53 Neigh | 0.01538 | 0.01538 | 0.01538 | 0.0 | 6.38 Comm | 0.008719 | 0.008719 | 0.008719 | 0.0 | 3.62 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.03 Modify | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.14 Other | | 0.02485 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 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 : 37030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37030 -389.47655 -389.47655 152.05852 25.304108 35.575281 395.29617 -389.47655 0 37100 -389.47829 -389.47829 -29.613558 -63.863937 -37.098955 12.122219 -389.47829 0 37200 -389.47843 -389.47843 -0.77778639 -16.023141 14.384766 -0.69498492 -389.47843 0 37300 -389.47843 -389.47843 -0.09192829 -0.31835606 -0.12030595 0.16287714 -389.47843 0 37390 -389.47843 -389.47843 -0.031852739 -0.032144089 -0.039561783 -0.023852347 -389.47843 0 Loop time of 0.261015 on 1 procs for 360 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 = -389.476547454 -389.478432965 -389.478432965 Force two-norm initial, final = 0.482367 9.55871e-05 Force max component initial, final = 0.477081 4.7785e-05 Final line search alpha, max atom move = 1 4.7785e-05 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19361 | 0.19361 | 0.19361 | 0.0 | 74.18 Neigh | 0.03136 | 0.03136 | 0.03136 | 0.0 | 12.01 Comm | 0.010536 | 0.010536 | 0.010536 | 0.0 | 4.04 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.11 Other | | 0.02517 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14577 ave 14577 max 14577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14577 Ave neighs/atom = 125.664 Neighbor list builds = 97 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 : 37390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37390 -389.46195 -389.46195 195.12224 49.797898 43.317147 492.25169 -389.46195 0 37400 -389.46322 -389.46322 -95.465846 -72.229244 -75.818343 -138.34995 -389.46322 0 37500 -389.46634 -389.46634 3.7222852 10.801909 9.1929659 -8.8280192 -389.46634 0 37600 -389.4664 -389.4664 -6.0151809 -5.9328674 -6.0825551 -6.0301202 -389.4664 0 37700 -389.46641 -389.46641 -1.5144005 -1.5156819 -2.1098513 -0.91766832 -389.46641 0 37800 -389.46641 -389.46641 -0.24499323 -0.24879592 -0.24259299 -0.24359078 -389.46641 0 37900 -389.46641 -389.46641 0.0001502487 0.00027224887 -0.00020181572 0.00038031295 -389.46641 0 38000 -389.46641 -389.46641 1.7540595e-06 -8.0146617e-06 1.1945708e-05 1.3311324e-06 -389.46641 0 38100 -389.46641 -389.46641 -5.8026455e-09 -9.3035216e-08 9.1494938e-08 -1.5867658e-08 -389.46641 0 38192 -389.46641 -389.46641 9.9819488e-08 1.2041165e-07 8.6281485e-08 9.2765329e-08 -389.46641 0 Loop time of 0.546557 on 1 procs for 802 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.461952465 -389.466408816 -389.466408816 Force two-norm initial, final = 0.60242 2.17689e-10 Force max component initial, final = 0.594382 1.4558e-10 Final line search alpha, max atom move = 1 1.4558e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42693 | 0.42693 | 0.42693 | 0.0 | 78.11 Neigh | 0.043011 | 0.043011 | 0.043011 | 0.0 | 7.87 Comm | 0.02002 | 0.02002 | 0.02002 | 0.0 | 3.66 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.03 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.13 Other | | 0.05573 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 Neighbor list builds = 121 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 : 38192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38192 -389.45623 -389.45623 90.084004 -66.593089 25.272054 311.57305 -389.45623 0 38200 -389.45655 -389.45655 -27.598744 -18.811982 -22.858051 -41.1262 -389.45655 0 38300 -389.45708 -389.45708 3.375709 7.5486553 0.46694027 2.1115314 -389.45708 0 38400 -389.45711 -389.45711 -0.52667667 -2.6278271 0.98198908 0.065808054 -389.45711 0 38500 -389.45711 -389.45711 -0.25079276 -0.27869285 -0.10430451 -0.36938091 -389.45711 0 38600 -389.45711 -389.45711 0.18602903 0.1094623 0.11202766 0.33659712 -389.45711 0 38679 -389.45711 -389.45711 9.101822e-05 0.00050211751 0.00022564718 -0.00045471003 -389.45711 0 Loop time of 0.342246 on 1 procs for 487 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 = -389.456226894 -389.457110001 -389.457110001 Force two-norm initial, final = 0.387812 2.92909e-06 Force max component initial, final = 0.376564 6.0715e-07 Final line search alpha, max atom move = 1 6.0715e-07 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26162 | 0.26162 | 0.26162 | 0.0 | 76.44 Neigh | 0.033208 | 0.033208 | 0.033208 | 0.0 | 9.70 Comm | 0.012917 | 0.012917 | 0.012917 | 0.0 | 3.77 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.13 Other | | 0.03398 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14553 ave 14553 max 14553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14553 Ave neighs/atom = 125.457 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 : 38679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38679 -389.45004 -389.45004 -208.29092 -481.46489 -31.569524 -111.83835 -389.45004 0 38700 -389.45073 -389.45073 -2.6316534 -11.215557 0.75127599 2.569321 -389.45073 0 38800 -389.45078 -389.45078 -0.58635564 -1.4746657 -0.50252299 0.21812173 -389.45078 0 38900 -389.45078 -389.45078 -0.18825904 -0.20336394 -0.25380452 -0.10760867 -389.45078 0 39000 -389.45078 -389.45078 -0.21765169 -0.35632779 -0.47909271 0.18246543 -389.45078 0 39100 -389.45078 -389.45078 0.030823531 0.032108908 0.028060755 0.032300929 -389.45078 0 39146 -389.45078 -389.45078 0.011758899 0.010990482 0.016624062 0.0076621546 -389.45078 0 Loop time of 0.311251 on 1 procs for 467 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 = -389.450037022 -389.450777969 -389.450777969 Force two-norm initial, final = 0.601798 3.39599e-05 Force max component initial, final = 0.582047 2.00851e-05 Final line search alpha, max atom move = 1 2.00851e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2547 | 0.2547 | 0.2547 | 0.0 | 81.83 Neigh | 0.012348 | 0.012348 | 0.012348 | 0.0 | 3.97 Comm | 0.010863 | 0.010863 | 0.010863 | 0.0 | 3.49 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.03 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.14 Other | | 0.03284 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14553 ave 14553 max 14553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14553 Ave neighs/atom = 125.457 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 : 39146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39146 -389.45332 -389.45332 -272.55196 -548.345 -44.748463 -224.56243 -389.45332 0 39200 -389.45457 -389.45457 -3.8020818 -23.194624 -0.60212458 12.390503 -389.45457 0 39300 -389.45462 -389.45462 1.186573 1.6029972 1.0555559 0.90116601 -389.45462 0 39400 -389.45462 -389.45462 0.20882413 0.5819144 0.060261861 -0.015703862 -389.45462 0 39500 -389.45462 -389.45462 -0.40079848 -0.40861934 0.1525132 -0.94628932 -389.45462 0 39600 -389.45462 -389.45462 0.077072316 0.049408215 0.066181779 0.11562695 -389.45462 0 39700 -389.45462 -389.45462 0.010952797 0.0069887159 0.012222809 0.013646866 -389.45462 0 39800 -389.45462 -389.45462 -0.00038117244 -0.022330939 0.0024548124 0.018732609 -389.45462 0 39900 -389.45462 -389.45462 0.00082461439 0.00081370737 0.00086976035 0.00079037545 -389.45462 0 40000 -389.45462 -389.45462 -1.0191958e-06 -9.696689e-07 -1.0736059e-06 -1.0143126e-06 -389.45462 0 40090 -389.45462 -389.45462 5.0001344e-09 1.0250153e-08 6.2181171e-09 -1.4678669e-09 -389.45462 0 Loop time of 0.587171 on 1 procs for 944 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 = -389.453316835 -389.454620374 -389.454620374 Force two-norm initial, final = 0.722447 1.50529e-11 Force max component initial, final = 0.662674 1.239e-11 Final line search alpha, max atom move = 1 1.239e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48402 | 0.48402 | 0.48402 | 0.0 | 82.43 Neigh | 0.020464 | 0.020464 | 0.020464 | 0.0 | 3.49 Comm | 0.020448 | 0.020448 | 0.020448 | 0.0 | 3.48 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.14 Other | | 0.06131 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14553 ave 14553 max 14553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14553 Ave neighs/atom = 125.457 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 : 40090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40090 -389.46402 -389.46402 -192.38989 -357.42156 -27.058631 -192.68949 -389.46402 0 40100 -389.46459 -389.46459 -25.348732 11.654654 -54.069471 -33.63138 -389.46459 0 40200 -389.4648 -389.4648 -4.0477788 -3.222402 -5.794101 -3.1268335 -389.4648 0 40300 -389.4648 -389.4648 -0.046077238 -0.03653777 -0.036182812 -0.065511133 -389.4648 0 40400 -389.4648 -389.4648 -0.14820535 -0.038912981 -0.38715646 -0.018546596 -389.4648 0 40500 -389.4648 -389.4648 -0.0026310982 0.006537548 -0.031376764 0.016945921 -389.4648 0 40600 -389.4648 -389.4648 -0.00023983785 -0.0013627148 -8.6523126e-05 0.00072972434 -389.4648 0 40698 -389.4648 -389.4648 -1.8839707e-05 4.1199084e-05 -1.219222e-06 -9.6498981e-05 -389.4648 0 Loop time of 0.395589 on 1 procs for 608 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.464018245 -389.464800362 -389.464800362 Force two-norm initial, final = 0.495664 5.11264e-07 Force max component initial, final = 0.431761 1.265e-07 Final line search alpha, max atom move = 1 1.265e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32956 | 0.32956 | 0.32956 | 0.0 | 83.31 Neigh | 0.0086682 | 0.0086682 | 0.0086682 | 0.0 | 2.19 Comm | 0.013784 | 0.013784 | 0.013784 | 0.0 | 3.48 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.15 Other | | 0.04289 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14545 ave 14545 max 14545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14545 Ave neighs/atom = 125.388 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 : 40698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40698 -389.47463 -389.47463 -110.82482 -195.94424 -5.8187239 -130.7115 -389.47463 0 40700 -389.47466 -389.47466 -13.11101 -3.8297023 -26.449898 -9.0534288 -389.47466 0 40800 -389.47496 -389.47496 0.84744702 -4.2208246 6.6481055 0.1150602 -389.47496 0 40900 -389.47496 -389.47496 -0.14751727 0.11613943 -1.0130655 0.45437423 -389.47496 0 41000 -389.47496 -389.47496 0.014990838 0.39410453 -0.3507633 0.0016312841 -389.47496 0 41100 -389.47496 -389.47496 -0.11911123 -0.090527428 -0.13151792 -0.13528834 -389.47496 0 41200 -389.47496 -389.47496 0.0051454534 0.1133639 -0.03436164 -0.063565898 -389.47496 0 41300 -389.47496 -389.47496 -0.012574343 -0.013533759 0.0054838876 -0.029673156 -389.47496 0 41400 -389.47496 -389.47496 0.0039851072 -0.0027969392 0.0014223266 0.013329934 -389.47496 0 41481 -389.47496 -389.47496 -1.2732437e-05 -1.1897597e-06 -4.5129555e-05 8.1220021e-06 -389.47496 0 Loop time of 0.504481 on 1 procs for 783 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 = -389.474626905 -389.474961638 -389.474961638 Force two-norm initial, final = 0.287693 4.88186e-07 Force max component initial, final = 0.23663 1.03489e-07 Final line search alpha, max atom move = 1 1.03489e-07 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4144 | 0.4144 | 0.4144 | 0.0 | 82.14 Neigh | 0.017978 | 0.017978 | 0.017978 | 0.0 | 3.56 Comm | 0.01758 | 0.01758 | 0.01758 | 0.0 | 3.48 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.15 Other | | 0.05366 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14577 ave 14577 max 14577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14577 Ave neighs/atom = 125.664 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 : 41481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41481 -389.48047 -389.48047 -45.026384 -90.365688 15.923237 -60.6367 -389.48047 0 41500 -389.48054 -389.48054 -16.453772 -11.810701 -10.387971 -27.162644 -389.48054 0 41600 -389.48054 -389.48054 -1.5541751 -1.4679191 -0.70894037 -2.4856657 -389.48054 0 41700 -389.48054 -389.48054 -0.058264751 -0.06462055 -0.060800651 -0.049373052 -389.48054 0 41791 -389.48054 -389.48054 -1.2380692e-05 -0.00010450727 7.4950776e-05 -7.5855835e-06 -389.48054 0 Loop time of 0.190103 on 1 procs for 310 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 = -389.480469565 -389.480542625 -389.480542625 Force two-norm initial, final = 0.134272 5.79249e-07 Force max component initial, final = 0.109111 1.3967e-07 Final line search alpha, max atom move = 1 1.3967e-07 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15792 | 0.15792 | 0.15792 | 0.0 | 83.07 Neigh | 0.0054977 | 0.0054977 | 0.0054977 | 0.0 | 2.89 Comm | 0.0065131 | 0.0065131 | 0.0065131 | 0.0 | 3.43 Output | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.03 Modify | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.14 Other | | 0.01986 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14585 ave 14585 max 14585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14585 Ave neighs/atom = 125.733 Neighbor list builds = 17 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41791 -389.47877 -389.47877 14.151359 -17.578548 41.08112 18.951505 -389.47877 0 41800 -389.47878 -389.47878 -0.66993602 0.06551661 -1.4077085 -0.6676162 -389.47878 0 41900 -389.47878 -389.47878 -0.0026821731 -0.00228406 -0.00068039415 -0.0050820653 -389.47878 0 42000 -389.47878 -389.47878 3.0571443e-05 -0.00010192543 -0.00034201783 0.00053565758 -389.47878 0 42044 -389.47878 -389.47878 0.001182987 0.001487087 0.00075266808 0.0013092059 -389.47878 0 Loop time of 0.150443 on 1 procs for 253 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 = -389.478772411 -389.47878071 -389.47878071 Force two-norm initial, final = 0.0589296 2.56141e-06 Force max component initial, final = 0.0495995 1.79556e-06 Final line search alpha, max atom move = 1 1.79556e-06 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12827 | 0.12827 | 0.12827 | 0.0 | 85.26 Neigh | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.63 Comm | 0.0050895 | 0.0050895 | 0.0050895 | 0.0 | 3.38 Output | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.03 Modify | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.14 Other | | 0.01589 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14583 ave 14583 max 14583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14583 Ave neighs/atom = 125.716 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 : 42044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42044 -389.4684 -389.4684 75.716347 43.153662 73.25272 110.74266 -389.4684 0 42100 -389.46861 -389.46861 17.66608 25.358357 11.926387 15.713496 -389.46861 0 42200 -389.46862 -389.46862 -0.025419532 -0.0724082 0.017098258 -0.020948653 -389.46862 0 42300 -389.46862 -389.46862 -0.039066518 -0.040959735 -0.035423325 -0.040816493 -389.46862 0 42400 -389.46862 -389.46862 -8.9940958e-05 0.0014851402 -0.00031544412 -0.0014395189 -389.46862 0 42500 -389.46862 -389.46862 -6.5583198e-05 -0.0035643021 0.0014475085 0.001920044 -389.46862 0 42600 -389.46862 -389.46862 -6.8011581e-05 -8.3819321e-05 -6.0188911e-05 -6.0026512e-05 -389.46862 0 42601 -389.46862 -389.46862 1.2108058e-05 -8.8524282e-05 5.7058568e-05 6.7789887e-05 -389.46862 0 Loop time of 0.34747 on 1 procs for 557 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 = -389.468400329 -389.468621926 -389.468621926 Force two-norm initial, final = 0.172446 1.51528e-07 Force max component initial, final = 0.133709 1.06898e-07 Final line search alpha, max atom move = 1 1.06898e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28696 | 0.28696 | 0.28696 | 0.0 | 82.59 Neigh | 0.011544 | 0.011544 | 0.011544 | 0.0 | 3.32 Comm | 0.012083 | 0.012083 | 0.012083 | 0.0 | 3.48 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.03 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.14 Other | | 0.0363 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14559 ave 14559 max 14559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14559 Ave neighs/atom = 125.509 Neighbor list builds = 37 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42601 -389.45017 -389.45017 144.1328 107.63459 115.93751 208.82631 -389.45017 0 42700 -389.45096 -389.45096 2.131417 15.641514 0.67555084 -9.9228144 -389.45096 0 42800 -389.45097 -389.45097 -0.006270859 -0.002714142 0.010415475 -0.02651391 -389.45097 0 42900 -389.45097 -389.45097 0.014291879 0.0058234548 0.01717372 0.019878461 -389.45097 0 42954 -389.45097 -389.45097 -9.3352393e-06 0.00069734367 4.119757e-05 -0.00076654696 -389.45097 0 Loop time of 0.245901 on 1 procs for 353 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 = -389.450171406 -389.450966879 -389.450966879 Force two-norm initial, final = 0.32385 1.28785e-06 Force max component initial, final = 0.252162 9.2566e-07 Final line search alpha, max atom move = 1 9.2566e-07 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18618 | 0.18618 | 0.18618 | 0.0 | 75.71 Neigh | 0.026411 | 0.026411 | 0.026411 | 0.0 | 10.74 Comm | 0.0090859 | 0.0090859 | 0.0090859 | 0.0 | 3.69 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.12 Other | | 0.02387 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 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 : 42954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42954 -389.42734 -389.42734 214.98069 187.37381 170.98566 286.5826 -389.42734 0 43000 -389.42894 -389.42894 35.660382 41.502532 24.702113 40.7765 -389.42894 0 43100 -389.42903 -389.42903 0.027540368 0.048786096 -0.090494099 0.12432911 -389.42903 0 43200 -389.42903 -389.42903 -0.017314287 0.022149445 -0.017610452 -0.056481853 -389.42903 0 43300 -389.42903 -389.42903 -0.060348461 -0.060623909 -0.06067059 -0.059750883 -389.42903 0 43400 -389.42903 -389.42903 -0.0026785063 -0.03430953 0.016167259 0.010106752 -389.42903 0 43477 -389.42903 -389.42903 -4.8617615e-05 -7.8173867e-05 6.2887173e-05 -0.00013056615 -389.42903 0 Loop time of 0.346569 on 1 procs for 523 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 = -389.427335094 -389.429026247 -389.429026247 Force two-norm initial, final = 0.473151 2.14869e-07 Force max component initial, final = 0.346134 1.57715e-07 Final line search alpha, max atom move = 1 1.57715e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27852 | 0.27852 | 0.27852 | 0.0 | 80.36 Neigh | 0.019693 | 0.019693 | 0.019693 | 0.0 | 5.68 Comm | 0.012382 | 0.012382 | 0.012382 | 0.0 | 3.57 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.14 Other | | 0.03541 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 Neighbor list builds = 58 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43477 -389.40552 -389.40552 285.88673 286.87823 234.39345 336.38852 -389.40552 0 43500 -389.40793 -389.40793 46.251931 45.833624 63.066159 29.85601 -389.40793 0 43600 -389.40826 -389.40826 -1.0044652 6.9997536 -9.446069 -0.56708024 -389.40826 0 43700 -389.40828 -389.40828 0.1353855 -0.046892139 0.33408597 0.11896269 -389.40828 0 43800 -389.40828 -389.40828 0.20516163 0.11525109 -0.017592087 0.51782587 -389.40828 0 43900 -389.40828 -389.40828 -0.035497227 0.12345526 0.035447185 -0.26539412 -389.40828 0 43919 -389.40828 -389.40828 0.0010363154 0.00077434867 -0.00039905231 0.0027336499 -389.40828 0 Loop time of 0.31004 on 1 procs for 442 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 = -389.405515872 -389.408277748 -389.408277748 Force two-norm initial, final = 0.617938 1.80773e-05 Force max component initial, final = 0.406437 3.8164e-06 Final line search alpha, max atom move = 1 3.8164e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23874 | 0.23874 | 0.23874 | 0.0 | 77.00 Neigh | 0.028506 | 0.028506 | 0.028506 | 0.0 | 9.19 Comm | 0.011464 | 0.011464 | 0.011464 | 0.0 | 3.70 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.13 Other | | 0.03084 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14528 ave 14528 max 14528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14528 Ave neighs/atom = 125.241 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 : 43919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43919 -389.39071 -389.39071 316.4801 335.67277 262.87836 350.88918 -389.39071 0 44000 -389.39392 -389.39392 -3.9412817 -5.9803473 -0.32650213 -5.5169956 -389.39392 0 44100 -389.39396 -389.39396 -2.0435074 -3.514149 -3.3838568 0.76748354 -389.39396 0 44200 -389.39396 -389.39396 -1.6188843 -1.4527714 -0.53448989 -2.8693916 -389.39396 0 44300 -389.39396 -389.39396 -0.56287694 -0.88613206 -0.51557334 -0.28692544 -389.39396 0 44400 -389.39396 -389.39396 -0.48113642 -0.33063637 -0.62239317 -0.49037974 -389.39396 0 44500 -389.39396 -389.39396 -0.68036077 -0.6387026 -0.99927836 -0.40310136 -389.39396 0 44600 -389.39396 -389.39396 -0.078207122 -0.20121889 0.044703373 -0.078105846 -389.39396 0 44700 -389.39396 -389.39396 -0.11674331 -0.23638419 -0.047285063 -0.066560694 -389.39396 0 44800 -389.39396 -389.39396 -0.060332858 -0.045879581 -0.083971117 -0.051147876 -389.39396 0 44900 -389.39396 -389.39396 -0.029836348 -0.10023028 0.034688832 -0.023967594 -389.39396 0 44943 -389.39396 -389.39396 0.0034893945 0.0047556306 0.0027570878 0.002955465 -389.39396 0 Loop time of 0.675797 on 1 procs for 1024 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.390705205 -389.393959335 -389.393959335 Force two-norm initial, final = 0.681676 1.32665e-05 Force max component initial, final = 0.424178 5.75138e-06 Final line search alpha, max atom move = 1 5.75138e-06 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55464 | 0.55464 | 0.55464 | 0.0 | 82.07 Neigh | 0.024226 | 0.024226 | 0.024226 | 0.0 | 3.58 Comm | 0.023431 | 0.023431 | 0.023431 | 0.0 | 3.47 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.14 Other | | 0.07241 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 44943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44943 -389.38173 -389.38173 205.66312 166.73588 178.90176 271.35173 -389.38173 0 45000 -389.38362 -389.38362 7.0288036 22.926572 -7.5940504 5.7538889 -389.38362 0 45100 -389.38377 -389.38377 -0.50143753 -0.18853693 -1.3083501 -0.0074255491 -389.38377 0 45200 -389.38377 -389.38377 -0.036053721 0.060411699 0.03942511 -0.20799797 -389.38377 0 45300 -389.38377 -389.38377 -0.044739845 -0.02793128 -0.041631473 -0.064656782 -389.38377 0 45342 -389.38377 -389.38377 -0.056844797 -0.03766699 -0.10599053 -0.02687687 -389.38377 0 Loop time of 0.295966 on 1 procs for 399 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381727255 -389.383773047 -389.383773047 Force two-norm initial, final = 0.455973 0.000142544 Force max component initial, final = 0.328221 0.000128243 Final line search alpha, max atom move = 1 0.000128243 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22114 | 0.22114 | 0.22114 | 0.0 | 74.72 Neigh | 0.034302 | 0.034302 | 0.034302 | 0.0 | 11.59 Comm | 0.011307 | 0.011307 | 0.011307 | 0.0 | 3.82 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.13 Other | | 0.02878 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 45342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45342 -389.36991 -389.36991 116.54573 27.639687 128.83192 193.16558 -389.36991 0 45400 -389.3712 -389.3712 -0.86552897 -0.52038289 -3.4378431 1.3616391 -389.3712 0 45500 -389.37125 -389.37125 1.6114041 0.57263617 2.7519094 1.5096668 -389.37125 0 45600 -389.37125 -389.37125 1.0335572 0.80050609 2.1765951 0.12357037 -389.37125 0 45700 -389.37125 -389.37125 0.22582837 0.38709959 0.034657341 0.25572818 -389.37125 0 45800 -389.37125 -389.37125 -0.047065378 -0.031132813 -0.04924091 -0.06082241 -389.37125 0 45900 -389.37125 -389.37125 0.00019099261 0.00027304131 5.8820261e-05 0.00024111626 -389.37125 0 45961 -389.37125 -389.37125 5.1995862e-07 5.5024421e-07 2.207929e-06 -1.1982974e-06 -389.37125 0 Loop time of 0.407219 on 1 procs for 619 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 = -389.369910508 -389.371252581 -389.371252581 Force two-norm initial, final = 0.297742 3.4731e-09 Force max component initial, final = 0.233741 2.67219e-09 Final line search alpha, max atom move = 1 2.67219e-09 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.332 | 0.332 | 0.332 | 0.0 | 81.53 Neigh | 0.01738 | 0.01738 | 0.01738 | 0.0 | 4.27 Comm | 0.01447 | 0.01447 | 0.01447 | 0.0 | 3.55 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.13 Other | | 0.04276 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 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 : 45961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45961 -389.35467 -389.35467 116.97404 31.431118 152.74937 166.74162 -389.35467 0 46000 -389.35586 -389.35586 6.2277648 5.901025 8.7435336 4.0387358 -389.35586 0 46100 -389.35599 -389.35599 -2.2814017 -2.429608 -2.6026914 -1.8119059 -389.35599 0 46200 -389.35599 -389.35599 -0.030821223 -0.1244967 0.19499415 -0.16296112 -389.35599 0 46300 -389.35599 -389.35599 0.48967403 0.68419542 0.32117998 0.4636467 -389.35599 0 46400 -389.35599 -389.35599 0.082788837 -0.021524987 0.051287265 0.21860423 -389.35599 0 46500 -389.35599 -389.35599 0.10456039 0.093018387 0.11955474 0.10110802 -389.35599 0 46600 -389.35599 -389.35599 0.020576933 0.01256752 -0.010114104 0.059277382 -389.35599 0 46654 -389.35599 -389.35599 -0.016254346 -0.022611986 -0.032015906 0.0058648544 -389.35599 0 Loop time of 0.461046 on 1 procs for 693 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 = -389.354673888 -389.355990706 -389.355990706 Force two-norm initial, final = 0.291149 5.16685e-05 Force max component initial, final = 0.201824 3.87588e-05 Final line search alpha, max atom move = 1 3.87588e-05 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37597 | 0.37597 | 0.37597 | 0.0 | 81.55 Neigh | 0.018506 | 0.018506 | 0.018506 | 0.0 | 4.01 Comm | 0.016097 | 0.016097 | 0.016097 | 0.0 | 3.49 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.14 Other | | 0.04973 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 46654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46654 -389.33857 -389.33857 131.15088 56.524217 179.76511 157.16331 -389.33857 0 46700 -389.3398 -389.3398 -1.518269 -10.691016 9.5385209 -3.4023118 -389.3398 0 46800 -389.33991 -389.33991 -2.6377325 -2.0411253 0.45100041 -6.3230726 -389.33991 0 46900 -389.33992 -389.33992 -4.6118269 -0.16187131 -7.0572995 -6.61631 -389.33992 0 47000 -389.33993 -389.33993 -1.4441325 -0.47721331 -0.90335461 -2.9518297 -389.33993 0 47100 -389.33993 -389.33993 0.35463344 0.75649534 0.7014105 -0.39400552 -389.33993 0 47200 -389.33993 -389.33993 0.44563692 0.82197505 0.17835961 0.33657608 -389.33993 0 47300 -389.33993 -389.33993 0.040543511 0.0083182942 0.013645037 0.099667202 -389.33993 0 47400 -389.33993 -389.33993 0.0033241927 0.0071390031 0.0018821976 0.00095137735 -389.33993 0 47474 -389.33993 -389.33993 0.0016914813 0.0016026292 0.00079812934 0.0026736853 -389.33993 0 Loop time of 0.54647 on 1 procs for 820 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 = -389.338567416 -389.339932983 -389.339932983 Force two-norm initial, final = 0.31054 3.90528e-06 Force max component initial, final = 0.217656 3.23727e-06 Final line search alpha, max atom move = 1 3.23727e-06 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43918 | 0.43918 | 0.43918 | 0.0 | 80.37 Neigh | 0.029754 | 0.029754 | 0.029754 | 0.0 | 5.44 Comm | 0.019605 | 0.019605 | 0.019605 | 0.0 | 3.59 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.14 Other | | 0.05706 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 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 : 47474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47474 -389.32377 -389.32377 153.88569 100.60345 192.51906 168.53455 -389.32377 0 47500 -389.3249 -389.3249 -59.044972 -131.3933 -19.256207 -26.485405 -389.3249 0 47600 -389.32527 -389.32527 -0.83430196 3.9694123 -5.6703849 -0.80193329 -389.32527 0 47700 -389.32528 -389.32528 -0.30896338 -0.59387726 -0.029370556 -0.30364231 -389.32528 0 47800 -389.32528 -389.32528 -0.74969805 -0.72131073 -1.1998242 -0.32795925 -389.32528 0 47900 -389.32528 -389.32528 -0.00037225254 -0.0061592816 -0.0083128178 0.013355342 -389.32528 0 47943 -389.32528 -389.32528 0.00035798757 0.0093291945 -0.0038830865 -0.0043721453 -389.32528 0 Loop time of 0.311747 on 1 procs for 469 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.323774744 -389.32527837 -389.32527837 Force two-norm initial, final = 0.344372 1.33764e-05 Force max component initial, final = 0.233186 1.13064e-05 Final line search alpha, max atom move = 1 1.13064e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25257 | 0.25257 | 0.25257 | 0.0 | 81.02 Neigh | 0.015163 | 0.015163 | 0.015163 | 0.0 | 4.86 Comm | 0.010957 | 0.010957 | 0.010957 | 0.0 | 3.51 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.02 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.15 Other | | 0.03252 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14438 Ave neighs/atom = 124.466 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 : 47943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47943 -389.31268 -389.31268 180.27638 169.56664 165.66708 205.5954 -389.31268 0 48000 -389.31428 -389.31428 -1.5497005 -6.7646861 0.57819548 1.5373891 -389.31428 0 48100 -389.31444 -389.31444 -3.6103713 -4.3649447 -5.3282254 -1.1379438 -389.31444 0 48200 -389.31445 -389.31445 -2.0769313 -3.0312894 -3.0964743 -0.10303007 -389.31445 0 48300 -389.31445 -389.31445 -1.8895109 -5.1213434 -0.84829361 0.30110443 -389.31445 0 48400 -389.31446 -389.31446 0.83436013 1.664416 0.47324665 0.36541778 -389.31446 0 48500 -389.31446 -389.31446 0.87783367 0.04820756 1.5348045 1.0504889 -389.31446 0 48600 -389.31446 -389.31446 0.52824623 0.27111184 0.72984002 0.58378681 -389.31446 0 48700 -389.31446 -389.31446 -0.011157383 -0.014747229 -0.031511843 0.012786923 -389.31446 0 48800 -389.31446 -389.31446 -0.0006316611 -0.00077279575 -0.00052353725 -0.0005986503 -389.31446 0 48844 -389.31446 -389.31446 -4.3833234e-06 -3.3373885e-05 9.6294329e-05 -7.6070414e-05 -389.31446 0 Loop time of 0.57945 on 1 procs for 901 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.312683602 -389.314462907 -389.314462907 Force two-norm initial, final = 0.389279 1.55565e-07 Force max component initial, final = 0.249139 1.16758e-07 Final line search alpha, max atom move = 1 1.16758e-07 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46108 | 0.46108 | 0.46108 | 0.0 | 79.57 Neigh | 0.038973 | 0.038973 | 0.038973 | 0.0 | 6.73 Comm | 0.020599 | 0.020599 | 0.020599 | 0.0 | 3.55 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.14 Other | | 0.05785 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 108 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48844 -389.30808 -389.30808 217.49189 270.68015 100.96737 280.82814 -389.30808 0 48900 -389.30994 -389.30994 77.326814 77.880485 63.35586 90.744097 -389.30994 0 49000 -389.31049 -389.31049 3.9341699 1.9468302 3.5954 6.2602796 -389.31049 0 49100 -389.31049 -389.31049 0.35784587 -0.0026386815 0.80608162 0.27009467 -389.31049 0 49200 -389.31049 -389.31049 0.44201421 0.32661124 0.61157619 0.3878552 -389.31049 0 49300 -389.3105 -389.3105 0.0076885265 0.039968032 0.025217443 -0.042119896 -389.3105 0 49400 -389.3105 -389.3105 0.0015137652 0.0018796671 0.0013285282 0.0013331003 -389.3105 0 49500 -389.3105 -389.3105 1.1821327e-05 1.1782117e-05 9.9338429e-06 1.374802e-05 -389.3105 0 49600 -389.3105 -389.3105 -7.1244776e-08 -2.2552119e-08 -1.5451467e-07 -3.6667544e-08 -389.3105 0 49697 -389.3105 -389.3105 -3.0161227e-09 -1.853397e-09 -5.1907086e-09 -2.0042626e-09 -389.3105 0 Loop time of 0.595565 on 1 procs for 853 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 = -389.308078701 -389.310495319 -389.310495319 Force two-norm initial, final = 0.495059 9.21419e-12 Force max component initial, final = 0.340494 6.29948e-12 Final line search alpha, max atom move = 1 6.29948e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46931 | 0.46931 | 0.46931 | 0.0 | 78.80 Neigh | 0.050016 | 0.050016 | 0.050016 | 0.0 | 8.40 Comm | 0.019839 | 0.019839 | 0.019839 | 0.0 | 3.33 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.12 Other | | 0.05554 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 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 : 49697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49697 -389.31353 -389.31353 248.80184 340.32451 36.970254 369.11076 -389.31353 0 49700 -389.31367 -389.31367 62.04083 63.379649 64.007176 58.735665 -389.31367 0 49800 -389.31619 -389.31619 -7.9065304 -27.592 -11.175351 15.04776 -389.31619 0 49900 -389.31623 -389.31623 1.1847145 2.5195716 0.17633498 0.85823685 -389.31623 0 50000 -389.31623 -389.31623 -0.059635561 -0.084340801 -0.051185704 -0.043380179 -389.31623 0 50100 -389.31623 -389.31623 8.0777084e-05 0.00010153432 3.9751091e-05 0.00010104584 -389.31623 0 50200 -389.31623 -389.31623 -2.3662123e-08 -5.0553236e-08 6.0961313e-08 -8.1394447e-08 -389.31623 0 50235 -389.31623 -389.31623 3.0166111e-08 2.2801525e-07 -3.8935846e-07 2.5184154e-07 -389.31623 0 Loop time of 0.363345 on 1 procs for 538 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 = -389.313531219 -389.316230718 -389.316230718 Force two-norm initial, final = 0.615542 6.90797e-10 Force max component initial, final = 0.447828 4.72901e-10 Final line search alpha, max atom move = 1 4.72901e-10 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28647 | 0.28647 | 0.28647 | 0.0 | 78.84 Neigh | 0.026442 | 0.026442 | 0.026442 | 0.0 | 7.28 Comm | 0.013083 | 0.013083 | 0.013083 | 0.0 | 3.60 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.03 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.13 Other | | 0.03679 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 50235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50235 -389.32537 -389.32537 128.12103 117.3688 0.12840076 266.86589 -389.32537 0 50300 -389.32606 -389.32606 29.981498 26.916811 35.274167 27.753517 -389.32606 0 50400 -389.32613 -389.32613 -0.39285364 -1.1887824 -0.53112652 0.54134804 -389.32613 0 50500 -389.32613 -389.32613 -0.80503068 -1.4639399 -0.91831166 -0.032840483 -389.32613 0 50600 -389.32613 -389.32613 -0.020355289 0.060841568 -0.045379039 -0.076528396 -389.32613 0 50700 -389.32613 -389.32613 0.00082819989 0.0033823547 -0.0087003538 0.0078025987 -389.32613 0 50800 -389.32613 -389.32613 -0.00038128237 -0.000368848 -0.00040989854 -0.00036510057 -389.32613 0 50860 -389.32613 -389.32613 6.7710195e-06 2.4682392e-05 1.1538332e-05 -1.5907666e-05 -389.32613 0 Loop time of 0.415983 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 = -389.325374775 -389.326129836 -389.326129836 Force two-norm initial, final = 0.356192 3.85127e-08 Force max component initial, final = 0.323984 2.99726e-08 Final line search alpha, max atom move = 1 2.99726e-08 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3324 | 0.3324 | 0.3324 | 0.0 | 79.91 Neigh | 0.024814 | 0.024814 | 0.024814 | 0.0 | 5.97 Comm | 0.01484 | 0.01484 | 0.01484 | 0.0 | 3.57 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.14 Other | | 0.04326 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 50860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50860 -389.33195 -389.33195 41.64003 14.868518 -1.0917926 111.14336 -389.33195 0 50900 -389.33204 -389.33204 -0.31740963 2.1609712 -2.5167612 -0.59643891 -389.33204 0 51000 -389.33205 -389.33205 0.56008054 0.81419463 0.27255204 0.59349497 -389.33205 0 51100 -389.33205 -389.33205 0.2516902 0.57991284 -0.016780735 0.1919385 -389.33205 0 51200 -389.33205 -389.33205 0.096188064 0.27462789 -0.10837532 0.12231162 -389.33205 0 51300 -389.33205 -389.33205 -0.0059467812 -0.036642041 0.0039596539 0.014842044 -389.33205 0 51355 -389.33205 -389.33205 -0.0010700687 -0.0010178683 -0.001333092 -0.00085924585 -389.33205 0 Loop time of 0.312843 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 = -389.331954167 -389.332047459 -389.332047459 Force two-norm initial, final = 0.136952 2.40579e-06 Force max component initial, final = 0.134967 1.61905e-06 Final line search alpha, max atom move = 1 1.61905e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25831 | 0.25831 | 0.25831 | 0.0 | 82.57 Neigh | 0.010673 | 0.010673 | 0.010673 | 0.0 | 3.41 Comm | 0.010852 | 0.010852 | 0.010852 | 0.0 | 3.47 Output | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.02 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.13 Other | | 0.03252 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 51355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51355 -389.3324 -389.3324 -0.1133096 2.3682513 -2.0499352 -0.65824495 -389.3324 0 51400 -389.3324 -389.3324 0.00047440899 -0.0015588182 0.0013552622 0.001626783 -389.3324 0 51422 -389.3324 -389.3324 0.00084231001 0.0023236062 -0.0019118553 0.0021151791 -389.3324 0 Loop time of 0.04456 on 1 procs for 67 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 = -389.332395319 -389.332395333 -389.332395333 Force two-norm initial, final = 0.0038902 4.78154e-06 Force max component initial, final = 0.00287609 2.82186e-06 Final line search alpha, max atom move = 1 2.82186e-06 Iterations, force evaluations = 67 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037892 | 0.037892 | 0.037892 | 0.0 | 85.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015149 | 0.0015149 | 0.0015149 | 0.0 | 3.40 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.04 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.15 Other | | 0.005064 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 51422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51422 -389.32683 -389.32683 -24.820794 -6.5443305 -3.7229464 -64.195106 -389.32683 0 51500 -389.32686 -389.32686 -0.73610676 -1.2181768 0.14286537 -1.1330088 -389.32686 0 51600 -389.32686 -389.32686 0.50109725 0.59057053 0.18410446 0.72861677 -389.32686 0 51700 -389.32686 -389.32686 0.050863575 0.00015256536 -0.25742215 0.40986031 -389.32686 0 51800 -389.32686 -389.32686 -0.085683104 -0.10497331 -0.053907815 -0.098168191 -389.32686 0 51900 -389.32686 -389.32686 -0.00083268421 -0.00093881081 -0.00090161411 -0.00065762772 -389.32686 0 52000 -389.32686 -389.32686 -1.92588e-05 -2.3233645e-05 3.9185397e-06 -3.8461296e-05 -389.32686 0 52100 -389.32686 -389.32686 -3.3286924e-06 -2.2248589e-06 -3.8792087e-06 -3.8820095e-06 -389.32686 0 52200 -389.32686 -389.32686 -2.6142707e-09 -4.1233512e-09 2.5736826e-08 -2.9456287e-08 -389.32686 0 52256 -389.32686 -389.32686 -2.3978125e-09 -3.4295678e-09 -3.3288324e-09 -4.3503721e-10 -389.32686 0 Loop time of 0.557453 on 1 procs for 834 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 = -389.326826846 -389.326862253 -389.326862253 Force two-norm initial, final = 0.0790109 7.80088e-12 Force max component initial, final = 0.0779609 4.16469e-12 Final line search alpha, max atom move = 1 4.16469e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46296 | 0.46296 | 0.46296 | 0.0 | 83.05 Neigh | 0.012041 | 0.012041 | 0.012041 | 0.0 | 2.16 Comm | 0.01923 | 0.01923 | 0.01923 | 0.0 | 3.45 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.14 Other | | 0.06231 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 52256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52256 -389.3157 -389.3157 -64.907775 -62.425338 -6.062295 -126.23569 -389.3157 0 52300 -389.31584 -389.31584 11.587712 22.570292 -2.1823618 14.375206 -389.31584 0 52400 -389.3159 -389.3159 -0.08410266 0.13861239 -0.11511238 -0.27580799 -389.3159 0 52500 -389.3159 -389.3159 0.024810888 0.22644896 0.21818599 -0.37020229 -389.3159 0 52600 -389.3159 -389.3159 0.065729466 0.056158252 0.19330532 -0.052275171 -389.3159 0 52700 -389.3159 -389.3159 0.033250045 0.059662898 -0.011886998 0.051974233 -389.3159 0 52770 -389.3159 -389.3159 -0.011480147 -0.03417896 -0.0069373642 0.0066758825 -389.3159 0 Loop time of 0.35967 on 1 procs for 514 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 = -389.315699333 -389.315902833 -389.315902833 Force two-norm initial, final = 0.172465 4.33704e-05 Force max component initial, final = 0.153298 4.15001e-05 Final line search alpha, max atom move = 1 4.15001e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28343 | 0.28343 | 0.28343 | 0.0 | 78.80 Neigh | 0.025039 | 0.025039 | 0.025039 | 0.0 | 6.96 Comm | 0.013122 | 0.013122 | 0.013122 | 0.0 | 3.65 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.15 Other | | 0.03747 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 52770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52770 -389.30385 -389.30385 -194.53999 -294.73283 -22.598727 -266.2884 -389.30385 0 52800 -389.30528 -389.30528 -6.9612181 -4.6696439 -8.5115742 -7.7024362 -389.30528 0 52900 -389.30592 -389.30592 6.8077756 7.4763634 7.5756679 5.3712956 -389.30592 0 53000 -389.30592 -389.30592 1.3081861 2.6726123 1.1290132 0.12293286 -389.30592 0 53100 -389.30593 -389.30593 -0.036979265 -0.034770985 -0.074468572 -0.0016982385 -389.30593 0 53200 -389.30593 -389.30593 0.00077618167 0.0022020894 -0.0011411144 0.00126757 -389.30593 0 53300 -389.30593 -389.30593 4.7464522e-05 5.9188351e-05 3.7670392e-05 4.5534823e-05 -389.30593 0 53400 -389.30593 -389.30593 -2.6548236e-09 -2.1283581e-08 -4.8318252e-09 1.8150936e-08 -389.30593 0 53467 -389.30593 -389.30593 1.0916004e-08 5.4513984e-08 -3.4072794e-08 1.2306823e-08 -389.30593 0 Loop time of 0.502991 on 1 procs for 697 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 = -389.303851124 -389.305925258 -389.305925258 Force two-norm initial, final = 0.486315 8.23481e-11 Force max component initial, final = 0.357863 6.61394e-11 Final line search alpha, max atom move = 1 6.61394e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39111 | 0.39111 | 0.39111 | 0.0 | 77.76 Neigh | 0.039895 | 0.039895 | 0.039895 | 0.0 | 7.93 Comm | 0.018536 | 0.018536 | 0.018536 | 0.0 | 3.69 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.03 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.15 Other | | 0.05258 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 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 : 53467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53467 -389.30255 -389.30255 -260.72729 -304.06609 -96.556831 -381.55894 -389.30255 0 53500 -389.30591 -389.30591 12.941538 -4.969587 174.02172 -130.22752 -389.30591 0 53600 -389.30872 -389.30872 -0.94381054 -0.67086181 -3.7644344 1.6038646 -389.30872 0 53700 -389.30877 -389.30877 -1.8306044 -0.30432301 -2.4368659 -2.7506244 -389.30877 0 53800 -389.30878 -389.30878 -0.86341916 -0.59921194 -1.0875655 -0.90348003 -389.30878 0 53900 -389.30878 -389.30878 -0.12957354 -0.016857068 -0.23548251 -0.13638104 -389.30878 0 54000 -389.30878 -389.30878 -0.070356035 -0.033493792 -0.10224131 -0.075332999 -389.30878 0 54100 -389.30878 -389.30878 -0.14027662 -0.22206941 -0.084964673 -0.11379577 -389.30878 0 54200 -389.30878 -389.30878 -0.13453533 -0.12362797 -0.1425127 -0.13746531 -389.30878 0 54300 -389.30878 -389.30878 0.00035147597 0.0034512766 0.0034830166 -0.0058798653 -389.30878 0 54326 -389.30878 -389.30878 5.9142928e-06 6.1428885e-07 -1.7375236e-07 1.7302342e-05 -389.30878 0 Loop time of 0.633054 on 1 procs for 859 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 = -389.302545406 -389.308784028 -389.308784028 Force two-norm initial, final = 0.609035 1.68752e-07 Force max component initial, final = 0.462916 3.48321e-08 Final line search alpha, max atom move = 1 3.48321e-08 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48476 | 0.48476 | 0.48476 | 0.0 | 76.57 Neigh | 0.059497 | 0.059497 | 0.059497 | 0.0 | 9.40 Comm | 0.023656 | 0.023656 | 0.023656 | 0.0 | 3.74 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.13 Other | | 0.0642 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14434 ave 14434 max 14434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14434 Ave neighs/atom = 124.431 Neighbor list builds = 159 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 : 54326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54326 -389.31734 -389.31734 -254.26034 -190.83067 -189.56934 -382.38099 -389.31734 0 54400 -389.32052 -389.32052 -4.6225094 -3.4510772 -10.455707 0.039255983 -389.32052 0 54500 -389.32063 -389.32063 -1.2326019 -1.2186987 -1.1926507 -1.2864562 -389.32063 0 54600 -389.32064 -389.32064 1.5499795 0.8874515 1.2553973 2.5070896 -389.32064 0 54700 -389.32064 -389.32064 0.0010057538 0.0014738298 0.0013926495 0.00015078216 -389.32064 0 54715 -389.32064 -389.32064 0.016078365 0.023455744 0.0078670686 0.016912283 -389.32064 0 Loop time of 0.298052 on 1 procs for 389 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 = -389.317342791 -389.320635572 -389.320635572 Force two-norm initial, final = 0.575075 3.63991e-05 Force max component initial, final = 0.463328 2.83954e-05 Final line search alpha, max atom move = 1 2.83954e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21904 | 0.21904 | 0.21904 | 0.0 | 73.49 Neigh | 0.037688 | 0.037688 | 0.037688 | 0.0 | 12.64 Comm | 0.011487 | 0.011487 | 0.011487 | 0.0 | 3.85 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.13 Other | | 0.02937 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14434 ave 14434 max 14434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14434 Ave neighs/atom = 124.431 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 : 54715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54715 -389.33398 -389.33398 -238.95162 -122.43972 -220.39382 -374.02131 -389.33398 0 54800 -389.33657 -389.33657 2.6554543 4.7301093 1.6574838 1.5787698 -389.33657 0 54900 -389.33668 -389.33668 -0.60281923 -2.0731337 -0.68741249 0.95208855 -389.33668 0 55000 -389.33668 -389.33668 0.1091798 0.12996997 0.046329366 0.15124006 -389.33668 0 55100 -389.33668 -389.33668 -8.6717519e-05 0.0015639717 -0.00084447723 -0.00097964705 -389.33668 0 55135 -389.33668 -389.33668 0.0010239999 0.00083935677 0.00094598202 0.0012866608 -389.33668 0 Loop time of 0.321581 on 1 procs for 420 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 = -389.333980979 -389.336684471 -389.336684471 Force two-norm initial, final = 0.556955 2.18696e-06 Force max component initial, final = 0.452876 1.55804e-06 Final line search alpha, max atom move = 1 1.55804e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24053 | 0.24053 | 0.24053 | 0.0 | 74.80 Neigh | 0.035105 | 0.035105 | 0.035105 | 0.0 | 10.92 Comm | 0.012571 | 0.012571 | 0.012571 | 0.0 | 3.91 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.12 Other | | 0.0329 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14442 ave 14442 max 14442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14442 Ave neighs/atom = 124.5 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 : 55135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55135 -389.35138 -389.35138 -221.92516 -84.515147 -202.68183 -378.57849 -389.35138 0 55200 -389.3538 -389.3538 -7.138987 -9.3665404 -18.40156 6.3511389 -389.3538 0 55300 -389.35395 -389.35395 -0.33416079 -0.3956667 -0.45038571 -0.15642995 -389.35395 0 55400 -389.35395 -389.35395 -0.037635194 -0.098441664 -0.1200524 0.10558848 -389.35395 0 55500 -389.35395 -389.35395 0.0030453783 -0.034357619 0.0074308148 0.036062939 -389.35395 0 55600 -389.35395 -389.35395 0.0011584258 0.0014004681 0.00086507136 0.001209738 -389.35395 0 55700 -389.35395 -389.35395 6.2478686e-06 5.1848752e-05 -6.1254926e-06 -2.6979654e-05 -389.35395 0 55800 -389.35395 -389.35395 4.2373171e-10 -4.6656652e-08 -7.5919088e-09 5.5519756e-08 -389.35395 0 55900 -389.35395 -389.35395 -2.3597096e-09 -2.5337239e-09 -1.1193426e-09 -3.4260622e-09 -389.35395 0 55953 -389.35395 -389.35395 -7.7729417e-10 9.9828912e-10 2.3015912e-09 -5.6317628e-09 -389.35395 0 Loop time of 0.530513 on 1 procs for 818 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 = -389.351375758 -389.353947311 -389.353947311 Force two-norm initial, final = 0.542208 8.43479e-12 Force max component initial, final = 0.458143 6.81587e-12 Final line search alpha, max atom move = 1 6.81587e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42379 | 0.42379 | 0.42379 | 0.0 | 79.88 Neigh | 0.03275 | 0.03275 | 0.03275 | 0.0 | 6.17 Comm | 0.019078 | 0.019078 | 0.019078 | 0.0 | 3.60 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.13 Other | | 0.05407 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 55953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55953 -389.36732 -389.36732 -204.65018 -65.557403 -169.28396 -379.10919 -389.36732 0 56000 -389.36955 -389.36955 19.306215 9.3174939 3.8027024 44.79845 -389.36955 0 56100 -389.36984 -389.36984 -5.3929882 -6.4079936 -3.281484 -6.489487 -389.36984 0 56200 -389.36985 -389.36985 -2.1170996 -3.2954186 -0.72097645 -2.3349036 -389.36985 0 56300 -389.36985 -389.36985 -3.116095 -1.2650265 -5.4401111 -2.6431473 -389.36985 0 56400 -389.36986 -389.36986 1.6790836 0.90495415 3.2051624 0.92713418 -389.36986 0 56500 -389.36986 -389.36986 0.8723581 1.6704595 0.2836537 0.66296115 -389.36986 0 56600 -389.36986 -389.36986 1.2430058 0.086734478 1.4067253 2.2355575 -389.36986 0 56700 -389.36986 -389.36986 0.068704035 0.025018437 0.065657851 0.11543582 -389.36986 0 56800 -389.36986 -389.36986 0.0031041022 0.00044314319 -0.018465754 0.027334917 -389.36986 0 56900 -389.36986 -389.36986 0.0014428642 0.0011385591 0.0025894255 0.00060060804 -389.36986 0 56916 -389.36986 -389.36986 0.0060100011 0.005509383 0.0065194173 0.0060012032 -389.36986 0 Loop time of 0.600086 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 = -389.367320249 -389.369861748 -389.369861748 Force two-norm initial, final = 0.522417 1.27719e-05 Force max component initial, final = 0.458576 7.88365e-06 Final line search alpha, max atom move = 1 7.88365e-06 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4824 | 0.4824 | 0.4824 | 0.0 | 80.39 Neigh | 0.031782 | 0.031782 | 0.031782 | 0.0 | 5.30 Comm | 0.021513 | 0.021513 | 0.021513 | 0.0 | 3.59 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.03 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.13 Other | | 0.06342 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 56916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56916 -389.38033 -389.38033 -237.12151 -92.022597 -140.89527 -478.44665 -389.38033 0 57000 -389.3845 -389.3845 5.2313011 13.86109 15.557064 -13.724251 -389.3845 0 57100 -389.38465 -389.38465 -1.1202473 -1.3949591 -0.88211154 -1.0836712 -389.38465 0 57200 -389.38465 -389.38465 0.012396688 0.37082617 0.047480043 -0.38111615 -389.38465 0 57300 -389.38465 -389.38465 -0.066946061 -0.058477778 -0.09961723 -0.042743173 -389.38465 0 57400 -389.38465 -389.38465 -0.00090955148 -0.0012754478 -0.00081180846 -0.0006413982 -389.38465 0 57408 -389.38465 -389.38465 -2.5659234e-05 4.9018494e-06 -6.1987457e-05 -1.9892095e-05 -389.38465 0 Loop time of 0.347556 on 1 procs for 492 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 = -389.380329274 -389.384648653 -389.384648653 Force two-norm initial, final = 0.627212 2.22075e-07 Force max component initial, final = 0.578501 7.48981e-08 Final line search alpha, max atom move = 1 7.48981e-08 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25856 | 0.25856 | 0.25856 | 0.0 | 74.39 Neigh | 0.040912 | 0.040912 | 0.040912 | 0.0 | 11.77 Comm | 0.013781 | 0.013781 | 0.013781 | 0.0 | 3.97 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.12 Other | | 0.03379 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 114 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 : 57408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57408 -389.40075 -389.40075 -436.99156 -308.66452 -201.96739 -800.34278 -389.40075 0 57500 -389.41173 -389.41173 7.1873511 7.5649857 7.0045826 6.992485 -389.41173 0 57600 -389.41187 -389.41187 -0.95791293 -1.9916191 -1.8627984 0.98067871 -389.41187 0 57700 -389.41187 -389.41187 -2.2275942 -3.4958839 -1.1552921 -2.0316066 -389.41187 0 57800 -389.41188 -389.41188 -0.89080424 0.18772757 -2.2990276 -0.56111269 -389.41188 0 57900 -389.41188 -389.41188 -0.66002469 -0.74248553 -0.78378 -0.45380855 -389.41188 0 58000 -389.41188 -389.41188 0.073947217 0.065033498 0.063158642 0.093649511 -389.41188 0 58100 -389.41188 -389.41188 -0.0040097392 0.00082017334 -0.013801723 0.00095233197 -389.41188 0 58200 -389.41188 -389.41188 9.6497371e-05 0.00086947815 -0.0012456862 0.00066570021 -389.41188 0 58300 -389.41188 -389.41188 0.00020392627 0.00017352713 0.00021612945 0.00022212222 -389.41188 0 58354 -389.41188 -389.41188 4.4686551e-08 2.0429047e-07 9.4307303e-07 -1.0133038e-06 -389.41188 0 Loop time of 0.586476 on 1 procs for 946 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 = -389.40075316 -389.41187702 -389.41187702 Force two-norm initial, final = 1.08087 5.74866e-09 Force max component initial, final = 0.967105 1.22491e-09 Final line search alpha, max atom move = 1 1.22491e-09 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47295 | 0.47295 | 0.47295 | 0.0 | 80.64 Neigh | 0.032369 | 0.032369 | 0.032369 | 0.0 | 5.52 Comm | 0.020604 | 0.020604 | 0.020604 | 0.0 | 3.51 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.03 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.14 Other | | 0.05955 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14571 ave 14571 max 14571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14571 Ave neighs/atom = 125.612 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 : 58354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58354 -389.45 -389.45 -515.72574 -431.50358 -270.59253 -845.08109 -389.45 0 58400 -389.45928 -389.45928 5.9720965 47.743195 -42.84389 13.016985 -389.45928 0 58500 -389.46009 -389.46009 6.3076734 10.833132 -4.537727 12.627615 -389.46009 0 58600 -389.4601 -389.4601 -0.062694113 0.15027963 -0.44765072 0.10928876 -389.4601 0 58700 -389.46011 -389.46011 -0.0041379784 -0.063520252 0.060870592 -0.009764275 -389.46011 0 58800 -389.46011 -389.46011 -0.00025746393 -0.000282595 -0.00026880719 -0.00022098961 -389.46011 0 58900 -389.46011 -389.46011 8.0736522e-07 7.7871041e-07 9.0594573e-07 7.3743951e-07 -389.46011 0 58913 -389.46011 -389.46011 -1.7270741e-08 1.6751912e-07 1.4326111e-06 -1.6519425e-06 -389.46011 0 Loop time of 0.347722 on 1 procs for 559 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 = -389.450001811 -389.4601056 -389.4601056 Force two-norm initial, final = 1.21105 2.68005e-09 Force max component initial, final = 1.02001 1.99404e-09 Final line search alpha, max atom move = 1 1.99404e-09 Iterations, force evaluations = 559 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2693 | 0.2693 | 0.2693 | 0.0 | 77.45 Neigh | 0.031543 | 0.031543 | 0.031543 | 0.0 | 9.07 Comm | 0.012927 | 0.012927 | 0.012927 | 0.0 | 3.72 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.03 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.12 Other | | 0.03341 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 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 : 58913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58913 -389.51184 -389.51184 -404.78284 -310.77174 -206.25876 -697.31801 -389.51184 0 59000 -389.51825 -389.51825 3.1304255 -1.0943319 12.336158 -1.85055 -389.51825 0 59100 -389.51831 -389.51831 -2.3076862 -1.9090504 -3.5590255 -1.4549827 -389.51831 0 59200 -389.51831 -389.51831 -0.15958644 -0.15839 1.0520682 -1.3724375 -389.51831 0 59300 -389.51831 -389.51831 -0.03843367 -0.0059334429 -0.044419214 -0.064948353 -389.51831 0 59380 -389.51831 -389.51831 0.00017085731 0.0001658188 0.0001410739 0.00020567923 -389.51831 0 Loop time of 0.31202 on 1 procs for 467 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 = -389.511843217 -389.518312015 -389.518312015 Force two-norm initial, final = 0.974458 5.31312e-07 Force max component initial, final = 0.840851 2.48036e-07 Final line search alpha, max atom move = 1 2.48036e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23485 | 0.23485 | 0.23485 | 0.0 | 75.27 Neigh | 0.034682 | 0.034682 | 0.034682 | 0.0 | 11.12 Comm | 0.011863 | 0.011863 | 0.011863 | 0.0 | 3.80 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.13 Other | | 0.03017 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 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 : 59380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59380 -389.56963 -389.56963 -288.46167 -200.44263 -126.86603 -538.07635 -389.56963 0 59400 -389.573 -389.573 74.832605 -15.260986 172.94283 66.815974 -389.573 0 59500 -389.57346 -389.57346 1.6828688 1.2639433 2.1111272 1.6735358 -389.57346 0 59600 -389.57346 -389.57346 0.46091104 0.60089658 0.25952738 0.52230915 -389.57346 0 59700 -389.57346 -389.57346 0.065169704 0.0093342722 0.11347452 0.07270032 -389.57346 0 59800 -389.57346 -389.57346 -0.030942027 0.41471411 0.012663576 -0.52020377 -389.57346 0 59900 -389.57346 -389.57346 0.0005815861 0.00049630365 0.00065483429 0.00059362037 -389.57346 0 60000 -389.57346 -389.57346 6.8701885e-07 3.2236488e-05 -2.0904174e-05 -9.2712584e-06 -389.57346 0 60100 -389.57346 -389.57346 -2.4469247e-09 -3.4481413e-08 1.9726304e-08 7.4143345e-09 -389.57346 0 60159 -389.57346 -389.57346 6.5353223e-10 -1.6675248e-09 -2.462758e-09 6.0908794e-09 -389.57346 0 Loop time of 0.484493 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 = -389.569633818 -389.573462342 -389.573462342 Force two-norm initial, final = 0.727278 1.62282e-11 Force max component initial, final = 0.648416 7.34085e-12 Final line search alpha, max atom move = 1 7.34085e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39214 | 0.39214 | 0.39214 | 0.0 | 80.94 Neigh | 0.023995 | 0.023995 | 0.023995 | 0.0 | 4.95 Comm | 0.017174 | 0.017174 | 0.017174 | 0.0 | 3.54 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.13 Other | | 0.05044 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 60159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60159 -389.61442 -389.61442 -189.82029 -133.35221 -62.62281 -373.48585 -389.61442 0 60200 -389.61619 -389.61619 40.141822 47.01415 -32.15423 105.56555 -389.61619 0 60300 -389.61628 -389.61628 -1.1275815 -4.6003275 1.3963501 -0.17876728 -389.61628 0 60400 -389.61628 -389.61628 0.057655323 0.054238218 0.067104746 0.051623007 -389.61628 0 60500 -389.61628 -389.61628 0.0022417121 0.0018791557 0.0022519204 0.0025940602 -389.61628 0 60600 -389.61628 -389.61628 1.5732788e-06 1.2955523e-05 7.9477196e-06 -1.6183407e-05 -389.61628 0 60645 -389.61628 -389.61628 -8.866197e-07 -3.8852863e-06 2.7625519e-06 -1.5371247e-06 -389.61628 0 Loop time of 0.288747 on 1 procs for 486 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 = -389.614422343 -389.616281971 -389.616281971 Force two-norm initial, final = 0.497699 6.06137e-09 Force max component initial, final = 0.449887 4.67871e-09 Final line search alpha, max atom move = 1 4.67871e-09 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23169 | 0.23169 | 0.23169 | 0.0 | 80.24 Neigh | 0.017072 | 0.017072 | 0.017072 | 0.0 | 5.91 Comm | 0.010245 | 0.010245 | 0.010245 | 0.0 | 3.55 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.14 Other | | 0.02925 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 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 : 60645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60645 -389.64095 -389.64095 -103.41171 -90.452783 -12.492732 -207.28961 -389.64095 0 60700 -389.64151 -389.64151 1.2782054 1.8714515 2.521855 -0.55869042 -389.64151 0 60800 -389.64152 -389.64152 0.49897534 1.6313736 -0.29596985 0.16152231 -389.64152 0 60900 -389.64152 -389.64152 -0.19871324 -0.20943573 -0.16665007 -0.22005391 -389.64152 0 60986 -389.64152 -389.64152 0.00055781946 0.00070702874 0.00060144612 0.00036498352 -389.64152 0 Loop time of 0.209406 on 1 procs for 341 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 = -389.640947389 -389.64152275 -389.64152275 Force two-norm initial, final = 0.280751 2.09636e-06 Force max component initial, final = 0.249629 8.51341e-07 Final line search alpha, max atom move = 1 8.51341e-07 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16506 | 0.16506 | 0.16506 | 0.0 | 78.82 Neigh | 0.015262 | 0.015262 | 0.015262 | 0.0 | 7.29 Comm | 0.0076597 | 0.0076597 | 0.0076597 | 0.0 | 3.66 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.02 Modify | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.13 Other | | 0.02112 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 60986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60986 -389.64773 -389.64773 -25.582027 -52.88424 25.758121 -49.619961 -389.64773 0 61000 -389.64776 -389.64776 -3.37578 0.74404245 -4.7234542 -6.1479281 -389.64776 0 61100 -389.64777 -389.64777 1.9280293 1.229834 3.1596743 1.3945796 -389.64777 0 61200 -389.64777 -389.64777 0.65412407 1.0882912 0.19401187 0.68006909 -389.64777 0 61300 -389.64777 -389.64777 0.3156975 0.50357205 0.44566981 -0.0021493537 -389.64777 0 61400 -389.64777 -389.64777 -0.038951069 -0.011234404 -0.050103426 -0.055515377 -389.64777 0 61500 -389.64777 -389.64777 0.00024931372 0.00032613571 0.00038547336 3.6332103e-05 -389.64777 0 61537 -389.64777 -389.64777 7.9789275e-05 0.00010966099 7.1897017e-05 5.7809821e-05 -389.64777 0 Loop time of 0.313073 on 1 procs for 551 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 = -389.647734177 -389.647769563 -389.647769563 Force two-norm initial, final = 0.09402 1.73621e-07 Force max component initial, final = 0.0636773 1.32045e-07 Final line search alpha, max atom move = 1 1.32045e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26341 | 0.26341 | 0.26341 | 0.0 | 84.14 Neigh | 0.0055039 | 0.0055039 | 0.0055039 | 0.0 | 1.76 Comm | 0.010736 | 0.010736 | 0.010736 | 0.0 | 3.43 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.03 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.14 Other | | 0.03291 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 61537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61537 -389.63873 -389.63873 36.342255 13.327331 23.187274 72.512161 -389.63873 0 61600 -389.6388 -389.6388 -2.0310855 8.4906896 -7.8519572 -6.7319891 -389.6388 0 61700 -389.6388 -389.6388 -0.091687122 -0.11655151 -0.11691728 -0.041592569 -389.6388 0 61800 -389.6388 -389.6388 -0.021969202 -0.0037974918 -0.086582467 0.024472354 -389.6388 0 61900 -389.6388 -389.6388 0.0090738682 0.0098884898 0.010237689 0.0070954258 -389.6388 0 61998 -389.6388 -389.6388 -0.0011045901 -0.0010452796 -0.0010430125 -0.0012254783 -389.6388 0 Loop time of 0.27192 on 1 procs for 461 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.638734294 -389.638803105 -389.638803105 Force two-norm initial, final = 0.0959682 2.79048e-06 Force max component initial, final = 0.0873082 1.4755e-06 Final line search alpha, max atom move = 1 1.4755e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.224 | 0.224 | 0.224 | 0.0 | 82.38 Neigh | 0.010038 | 0.010038 | 0.010038 | 0.0 | 3.69 Comm | 0.0094793 | 0.0094793 | 0.0094793 | 0.0 | 3.49 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.15 Other | | 0.02795 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 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 : 61998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61998 -389.62665 -389.62665 48.76227 -2.8570559 49.123607 100.02026 -389.62665 0 62000 -389.62666 -389.62666 -6.0185045 2.2822303 -4.8987483 -15.438995 -389.62666 0 62100 -389.62678 -389.62678 -0.15291908 -0.19263108 -0.15088706 -0.11523909 -389.62678 0 62200 -389.62678 -389.62678 -0.12560533 -0.11539385 -0.068606629 -0.19281551 -389.62678 0 62300 -389.62678 -389.62678 -0.11146418 -0.10936555 -0.16164873 -0.063378263 -389.62678 0 62381 -389.62678 -389.62678 0.020949337 0.011964063 0.0096086184 0.04127533 -389.62678 0 Loop time of 0.230094 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 = -389.626647278 -389.62677942 -389.62677942 Force two-norm initial, final = 0.13809 9.07654e-05 Force max component initial, final = 0.120435 4.9698e-05 Final line search alpha, max atom move = 1 4.9698e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18848 | 0.18848 | 0.18848 | 0.0 | 81.91 Neigh | 0.0094707 | 0.0094707 | 0.0094707 | 0.0 | 4.12 Comm | 0.0081189 | 0.0081189 | 0.0081189 | 0.0 | 3.53 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.13 Other | | 0.02368 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 62381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62381 -389.60173 -389.60173 116.1024 69.849232 68.572433 209.88554 -389.60173 0 62400 -389.6022 -389.6022 -5.3833863 -5.8876956 -5.6736259 -4.5888373 -389.6022 0 62500 -389.60229 -389.60229 4.1013458 3.4987962 -0.24057714 9.0458183 -389.60229 0 62600 -389.60229 -389.60229 0.13813009 0.13509217 0.21155353 0.067744572 -389.60229 0 62700 -389.60229 -389.60229 0.13032799 0.20398899 -0.023725426 0.21072041 -389.60229 0 62800 -389.60229 -389.60229 0.00052828526 -0.0014522931 -0.0005600802 0.0035972291 -389.60229 0 62900 -389.60229 -389.60229 -0.0021222742 -0.0025089323 -0.0018153966 -0.0020424938 -389.60229 0 63000 -389.60229 -389.60229 -2.648569e-06 -4.9185123e-05 -1.167476e-05 5.2914176e-05 -389.60229 0 63090 -389.60229 -389.60229 3.7811362e-07 -5.8324598e-07 1.2484279e-06 4.6915891e-07 -389.60229 0 Loop time of 0.429623 on 1 procs for 709 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 = -389.60173343 -389.602288512 -389.602288512 Force two-norm initial, final = 0.286649 1.25947e-08 Force max component initial, final = 0.25274 3.10692e-09 Final line search alpha, max atom move = 1 3.10692e-09 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35222 | 0.35222 | 0.35222 | 0.0 | 81.98 Neigh | 0.017386 | 0.017386 | 0.017386 | 0.0 | 4.05 Comm | 0.015044 | 0.015044 | 0.015044 | 0.0 | 3.50 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.13 Other | | 0.04429 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 52 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 : 63090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63090 -389.57003 -389.57003 188.37445 185.86188 82.784775 296.47669 -389.57003 0 63100 -389.57086 -389.57086 40.353469 -66.933015 174.02223 13.971195 -389.57086 0 63200 -389.57112 -389.57112 -1.2559191 -1.7050577 -1.0550031 -1.0076965 -389.57112 0 63300 -389.57112 -389.57112 0.051629614 0.027192012 0.11745253 0.010244303 -389.57112 0 63400 -389.57112 -389.57112 0.01248461 0.01359126 0.02539465 -0.0015320801 -389.57112 0 63500 -389.57112 -389.57112 0.00022797211 0.0058883925 -0.0041702115 -0.0010342647 -389.57112 0 63600 -389.57112 -389.57112 -5.2089275e-05 -5.3736777e-05 -5.9425102e-05 -4.3105946e-05 -389.57112 0 63613 -389.57112 -389.57112 6.6010226e-05 6.6635048e-05 6.2026565e-05 6.9369065e-05 -389.57112 0 Loop time of 0.317936 on 1 procs for 523 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 = -389.570030941 -389.571122175 -389.571122175 Force two-norm initial, final = 0.442494 1.37959e-07 Force max component initial, final = 0.357066 8.35461e-08 Final line search alpha, max atom move = 1 8.35461e-08 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25708 | 0.25708 | 0.25708 | 0.0 | 80.86 Neigh | 0.017147 | 0.017147 | 0.017147 | 0.0 | 5.39 Comm | 0.011168 | 0.011168 | 0.011168 | 0.0 | 3.51 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.03 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.15 Other | | 0.03198 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 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 : 63613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63613 -389.53876 -389.53876 276.94818 365.15103 95.618936 370.07457 -389.53876 0 63700 -389.5405 -389.5405 -13.298854 -9.5905836 -17.177842 -13.128138 -389.5405 0 63800 -389.5405 -389.5405 -0.75368712 -0.6587603 -0.67782938 -0.92447169 -389.5405 0 63900 -389.5405 -389.5405 -0.074910589 0.073690381 -0.21102952 -0.087392629 -389.5405 0 64000 -389.5405 -389.5405 -0.015235211 -0.059687258 0.0039237186 0.010057905 -389.5405 0 64100 -389.5405 -389.5405 -0.0010756952 -0.020724539 0.011594922 0.0059025315 -389.5405 0 64200 -389.5405 -389.5405 0.0042260894 -0.012241855 0.033007667 -0.0080875442 -389.5405 0 64300 -389.5405 -389.5405 0.029075743 0.064297205 -0.046331302 0.069261326 -389.5405 0 64358 -389.5405 -389.5405 -1.317602e-05 -0.0014139601 0.0016259597 -0.00025152771 -389.5405 0 Loop time of 0.44015 on 1 procs for 745 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.538756174 -389.540500083 -389.540500083 Force two-norm initial, final = 0.646089 3.31418e-06 Force max component initial, final = 0.445819 1.96003e-06 Final line search alpha, max atom move = 1 1.96003e-06 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36947 | 0.36947 | 0.36947 | 0.0 | 83.94 Neigh | 0.0080357 | 0.0080357 | 0.0080357 | 0.0 | 1.83 Comm | 0.014899 | 0.014899 | 0.014899 | 0.0 | 3.39 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.14 Other | | 0.04702 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64358 -389.51613 -389.51613 363.71371 560.34934 103.6358 427.15598 -389.51613 0 64400 -389.51833 -389.51833 -12.830806 -11.629988 -8.6246573 -18.237773 -389.51833 0 64500 -389.51855 -389.51855 -0.59915275 -1.9222529 0.73467042 -0.60987579 -389.51855 0 64600 -389.51856 -389.51856 0.025758446 0.13182299 -0.016938202 -0.037609454 -389.51856 0 64700 -389.51856 -389.51856 0.0065107022 -0.024657665 0.10885793 -0.064668158 -389.51856 0 64800 -389.51856 -389.51856 -5.5775315e-05 -0.00021437699 -3.7179907e-05 8.4230949e-05 -389.51856 0 64848 -389.51856 -389.51856 -9.8535768e-05 -3.8588803e-05 -0.00018360389 -7.3414608e-05 -389.51856 0 Loop time of 0.303855 on 1 procs for 490 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.516130831 -389.518556395 -389.518556395 Force two-norm initial, final = 0.866481 2.43167e-07 Force max component initial, final = 0.675307 2.21478e-07 Final line search alpha, max atom move = 1 2.21478e-07 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24226 | 0.24226 | 0.24226 | 0.0 | 79.73 Neigh | 0.019962 | 0.019962 | 0.019962 | 0.0 | 6.57 Comm | 0.010818 | 0.010818 | 0.010818 | 0.0 | 3.56 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.14 Other | | 0.0303 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 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 : 64848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64848 -389.50583 -389.50583 302.42874 434.19924 77.715378 395.37161 -389.50583 0 64900 -389.5075 -389.5075 6.4213534 -22.139972 15.866574 25.537458 -389.5075 0 65000 -389.50765 -389.50765 -0.18085825 -2.0004824 -1.0612287 2.5191364 -389.50765 0 65100 -389.50765 -389.50765 0.32814068 -0.096573588 -0.057963375 1.138959 -389.50765 0 65200 -389.50765 -389.50765 0.15069504 0.23347414 -0.71593526 0.93454623 -389.50765 0 65300 -389.50765 -389.50765 -0.014546135 -0.013373018 -0.014640273 -0.015625114 -389.50765 0 65400 -389.50765 -389.50765 -0.0035960009 -0.0035491517 -0.0039082983 -0.0033305527 -389.50765 0 65500 -389.50765 -389.50765 -0.00019433462 -0.00072776098 -0.00067828157 0.00082303868 -389.50765 0 65600 -389.50765 -389.50765 5.1718176e-05 4.4106734e-05 5.9806082e-05 5.1241711e-05 -389.50765 0 65664 -389.50765 -389.50765 -1.7827544e-09 1.9169546e-10 -9.1414943e-10 -4.6258094e-09 -389.50765 0 Loop time of 0.498195 on 1 procs for 816 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 = -389.505830853 -389.507652367 -389.507652367 Force two-norm initial, final = 0.72044 2.61619e-11 Force max component initial, final = 0.523566 6.45774e-12 Final line search alpha, max atom move = 1 6.45774e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40331 | 0.40331 | 0.40331 | 0.0 | 80.95 Neigh | 0.025331 | 0.025331 | 0.025331 | 0.0 | 5.08 Comm | 0.017528 | 0.017528 | 0.017528 | 0.0 | 3.52 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.14 Other | | 0.05123 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14619 ave 14619 max 14619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14619 Ave neighs/atom = 126.026 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 : 65664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65664 -389.49714 -389.49714 137.31379 56.976391 38.769198 316.19577 -389.49714 0 65700 -389.49788 -389.49788 1.9485811 8.9807328 10.567593 -13.702582 -389.49788 0 65800 -389.49807 -389.49807 -0.30534249 -0.27457407 -0.34287527 -0.29857812 -389.49807 0 65900 -389.49807 -389.49807 -1.3631682 -1.5195554 -1.407279 -1.1626703 -389.49807 0 66000 -389.49807 -389.49807 -0.0021844323 0.031795649 -0.012080582 -0.026268364 -389.49807 0 66100 -389.49807 -389.49807 -1.0823383e-06 1.6983398e-05 1.843566e-06 -2.2073979e-05 -389.49807 0 66200 -389.49807 -389.49807 1.1872059e-07 1.0434764e-07 1.3749061e-07 1.1432353e-07 -389.49807 0 66205 -389.49807 -389.49807 -6.6594753e-09 1.6024304e-08 2.0047768e-08 -5.6050498e-08 -389.49807 0 Loop time of 0.350638 on 1 procs for 541 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 = -389.497141099 -389.498069734 -389.498069734 Force two-norm initial, final = 0.393824 8.39205e-11 Force max component initial, final = 0.381452 6.76021e-11 Final line search alpha, max atom move = 1 6.76021e-11 Iterations, force evaluations = 541 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27515 | 0.27515 | 0.27515 | 0.0 | 78.47 Neigh | 0.026967 | 0.026967 | 0.026967 | 0.0 | 7.69 Comm | 0.012911 | 0.012911 | 0.012911 | 0.0 | 3.68 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.03 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.13 Other | | 0.03507 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14627 ave 14627 max 14627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14627 Ave neighs/atom = 126.095 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 : 66205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66205 -389.48406 -389.48406 130.51737 12.382943 34.375775 344.7934 -389.48406 0 66300 -389.48513 -389.48513 -4.5499076 6.3056835 -8.5112345 -11.444172 -389.48513 0 66400 -389.48524 -389.48524 1.0793959 2.253646 2.7477152 -1.7631736 -389.48524 0 66500 -389.48524 -389.48524 -0.054895104 0.078879027 -0.098511572 -0.14505277 -389.48524 0 66600 -389.48524 -389.48524 -0.19414166 -0.18984966 -0.1862303 -0.206345 -389.48524 0 66700 -389.48524 -389.48524 -0.020441527 0.024463758 -0.017655267 -0.068133071 -389.48524 0 66800 -389.48524 -389.48524 -0.014097689 -0.035317036 -0.048900256 0.041924226 -389.48524 0 66848 -389.48524 -389.48524 -0.029640673 -0.02382681 -0.036893612 -0.028201598 -389.48524 0 Loop time of 0.424412 on 1 procs for 643 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.484060474 -389.485242349 -389.485242349 Force two-norm initial, final = 0.420885 7.0276e-05 Force max component initial, final = 0.416059 4.45423e-05 Final line search alpha, max atom move = 1 4.45423e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32087 | 0.32087 | 0.32087 | 0.0 | 75.60 Neigh | 0.046142 | 0.046142 | 0.046142 | 0.0 | 10.87 Comm | 0.016203 | 0.016203 | 0.016203 | 0.0 | 3.82 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.12 Other | | 0.04059 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14620 ave 14620 max 14620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14620 Ave neighs/atom = 126.034 Neighbor list builds = 128 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 : 66848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66848 -389.46929 -389.46929 161.83849 30.914662 38.300245 416.30055 -389.46929 0 66900 -389.47085 -389.47085 2.1250183 19.815224 18.423075 -31.863244 -389.47085 0 67000 -389.47157 -389.47157 0.63108457 0.65311722 1.9030903 -0.66295376 -389.47157 0 67100 -389.47157 -389.47157 -0.55361639 0.039086232 0.013606853 -1.7135423 -389.47157 0 67200 -389.47157 -389.47157 -0.050979971 0.45011197 0.15991439 -0.76296627 -389.47157 0 67300 -389.47157 -389.47157 -0.0064768744 0.0028701992 -0.012271956 -0.010028866 -389.47157 0 67400 -389.47157 -389.47157 -2.3674579e-05 -0.00010101634 -2.3788479e-05 5.3781085e-05 -389.47157 0 67500 -389.47157 -389.47157 -1.2016182e-07 1.8222365e-06 -1.0050823e-06 -1.1776397e-06 -389.47157 0 67560 -389.47157 -389.47157 1.4645248e-06 1.8344435e-06 1.2059819e-06 1.353149e-06 -389.47157 0 Loop time of 0.464452 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.469291616 -389.471572267 -389.471572267 Force two-norm initial, final = 0.50849 3.36754e-09 Force max component initial, final = 0.502505 2.2161e-09 Final line search alpha, max atom move = 1 2.2161e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34718 | 0.34718 | 0.34718 | 0.0 | 74.75 Neigh | 0.055308 | 0.055308 | 0.055308 | 0.0 | 11.91 Comm | 0.017738 | 0.017738 | 0.017738 | 0.0 | 3.82 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.12 Other | | 0.04357 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14569 ave 14569 max 14569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14569 Ave neighs/atom = 125.595 Neighbor list builds = 168 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67560 -389.45759 -389.45759 194.14062 47.78294 44.50841 490.13052 -389.45759 0 67600 -389.45998 -389.45998 67.306714 109.54368 124.04529 -31.668827 -389.45998 0 67700 -389.46153 -389.46153 0.015729563 -2.229866 4.6704326 -2.3933779 -389.46153 0 67800 -389.46156 -389.46156 -1.0080652 -1.4936942 -1.3210858 -0.20941563 -389.46156 0 67900 -389.46156 -389.46156 -0.63189701 -1.3294033 0.31118291 -0.87747059 -389.46156 0 68000 -389.46156 -389.46156 0.24524482 0.56420253 -0.040055328 0.21158725 -389.46156 0 68100 -389.46157 -389.46157 0.27690876 0.40956114 0.14913011 0.27203504 -389.46157 0 68200 -389.46157 -389.46157 0.10546889 0.11492413 -0.063027094 0.26450963 -389.46157 0 68300 -389.46157 -389.46157 0.018884396 0.10621251 -0.14213654 0.092577223 -389.46157 0 68312 -389.46157 -389.46157 0.021633266 0.017871052 0.021423977 0.025604769 -389.46157 0 Loop time of 0.491416 on 1 procs for 752 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.45758766 -389.461565184 -389.461565184 Force two-norm initial, final = 0.59986 6.18485e-05 Force max component initial, final = 0.591958 3.08999e-05 Final line search alpha, max atom move = 1 3.08999e-05 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37766 | 0.37766 | 0.37766 | 0.0 | 76.85 Neigh | 0.046686 | 0.046686 | 0.046686 | 0.0 | 9.50 Comm | 0.018361 | 0.018361 | 0.018361 | 0.0 | 3.74 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.03 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.13 Other | | 0.04795 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 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 : 68312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68312 -389.45201 -389.45201 47.121722 -106.18389 17.885281 229.66377 -389.45201 0 68400 -389.45243 -389.45243 -0.064685793 -0.88907568 0.56974276 0.12527554 -389.45243 0 68500 -389.45244 -389.45244 0.11346024 0.1070524 0.11906942 0.11425889 -389.45244 0 68600 -389.45244 -389.45244 0.0043124971 0.011308608 0.0016368873 -8.0041392e-06 -389.45244 0 68688 -389.45244 -389.45244 0.0011318644 -0.00017552618 0.0018529098 0.0017182096 -389.45244 0 Loop time of 0.231738 on 1 procs for 376 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.452007511 -389.452439142 -389.452439142 Force two-norm initial, final = 0.307831 3.97437e-06 Force max component initial, final = 0.2776 2.24013e-06 Final line search alpha, max atom move = 1 2.24013e-06 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18219 | 0.18219 | 0.18219 | 0.0 | 78.62 Neigh | 0.01844 | 0.01844 | 0.01844 | 0.0 | 7.96 Comm | 0.0083787 | 0.0083787 | 0.0083787 | 0.0 | 3.62 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.02 Modify | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.13 Other | | 0.0224 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14521 ave 14521 max 14521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14521 Ave neighs/atom = 125.181 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 : 68688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68688 -389.44592 -389.44592 -197.60687 -469.89865 -27.981217 -94.940726 -389.44592 0 68700 -389.44654 -389.44654 -0.023828191 4.0055485 10.151127 -14.22816 -389.44654 0 68800 -389.44661 -389.44661 -0.58637466 -0.049317078 0.17718957 -1.8869965 -389.44661 0 68900 -389.44661 -389.44661 -0.02252125 -0.024455317 -0.022785026 -0.020323407 -389.44661 0 69000 -389.44661 -389.44661 0.0003404297 0.0023557116 0.00045168561 -0.0017861081 -389.44661 0 69073 -389.44661 -389.44661 -4.7989829e-07 -8.2337477e-07 -2.0622531e-07 -4.1009478e-07 -389.44661 0 Loop time of 0.223227 on 1 procs for 385 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 = -389.445923313 -389.446614306 -389.446614306 Force two-norm initial, final = 0.583547 1.37498e-08 Force max component initial, final = 0.568061 2.67529e-09 Final line search alpha, max atom move = 1 2.67529e-09 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18418 | 0.18418 | 0.18418 | 0.0 | 82.51 Neigh | 0.0084767 | 0.0084767 | 0.0084767 | 0.0 | 3.80 Comm | 0.0077543 | 0.0077543 | 0.0077543 | 0.0 | 3.47 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.13 Other | | 0.02246 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 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 : 69073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69073 -389.44942 -389.44942 -257.73296 -528.89174 -40.644401 -203.66274 -389.44942 0 69100 -389.45054 -389.45054 -4.2068928 -5.5381795 -2.573996 -4.508503 -389.45054 0 69200 -389.45061 -389.45061 -0.4329417 -5.0499019 2.3465063 1.4045705 -389.45061 0 69300 -389.45061 -389.45061 0.21921797 0.35997423 0.10129877 0.1963809 -389.45061 0 69400 -389.45061 -389.45061 0.04838385 0.05736998 0.030437366 0.057344204 -389.45061 0 69500 -389.45061 -389.45061 -0.11296526 -0.12382686 -0.10951888 -0.10555006 -389.45061 0 69600 -389.45061 -389.45061 -1.5299298e-05 -6.5066666e-05 -0.00027532824 0.00029449702 -389.45061 0 69642 -389.45061 -389.45061 -0.00017630112 -0.00029767578 -0.00066432679 0.0004330992 -389.45061 0 Loop time of 0.345817 on 1 procs for 569 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 = -389.449417864 -389.450610472 -389.450610472 Force two-norm initial, final = 0.69094 1.0304e-06 Force max component initial, final = 0.639171 8.0229e-07 Final line search alpha, max atom move = 1 8.0229e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28755 | 0.28755 | 0.28755 | 0.0 | 83.15 Neigh | 0.0098712 | 0.0098712 | 0.0098712 | 0.0 | 2.85 Comm | 0.011847 | 0.011847 | 0.011847 | 0.0 | 3.43 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.14 Other | | 0.03598 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69642 -389.46004 -389.46004 -186.1686 -348.70353 -23.599005 -186.20326 -389.46004 0 69700 -389.46077 -389.46077 32.49175 12.346502 21.035928 64.09282 -389.46077 0 69800 -389.4608 -389.4608 0.513371 0.71255486 0.40914091 0.41841722 -389.4608 0 69900 -389.4608 -389.4608 0.20353221 0.32149531 0.20291734 0.08618397 -389.4608 0 70000 -389.4608 -389.4608 -0.0061805365 0.012238548 -0.0031055484 -0.027674609 -389.4608 0 70100 -389.4608 -389.4608 -0.022548687 -0.05973228 -0.025816235 0.017902453 -389.4608 0 70200 -389.4608 -389.4608 0.020351809 0.040830146 0.0066579714 0.013567308 -389.4608 0 Loop time of 0.325075 on 1 procs for 558 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 = -389.460044068 -389.460798326 -389.460798326 Force two-norm initial, final = 0.482493 7.19453e-05 Force max component initial, final = 0.421242 4.93286e-05 Final line search alpha, max atom move = 1 4.93286e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26893 | 0.26893 | 0.26893 | 0.0 | 82.73 Neigh | 0.011076 | 0.011076 | 0.011076 | 0.0 | 3.41 Comm | 0.011313 | 0.011313 | 0.011313 | 0.0 | 3.48 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.15 Other | | 0.0332 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14545 ave 14545 max 14545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14545 Ave neighs/atom = 125.388 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 : 70200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70200 -389.47064 -389.47064 -108.0743 -191.51325 -1.7642229 -130.94542 -389.47064 0 70300 -389.47098 -389.47098 0.13340036 -0.082405051 0.41002613 0.072579984 -389.47098 0 70400 -389.47098 -389.47098 -0.18986099 -0.29524738 -0.18984707 -0.084488513 -389.47098 0 70500 -389.47098 -389.47098 -0.22553343 -0.4303689 -0.44123118 0.1949998 -389.47098 0 70600 -389.47098 -389.47098 -0.33632915 -0.26618371 -0.31236904 -0.43043469 -389.47098 0 70700 -389.47098 -389.47098 0.014047792 0.01101715 0.016776039 0.014350187 -389.47098 0 70800 -389.47098 -389.47098 -0.00017597799 -0.00017168806 -0.00020187286 -0.00015437305 -389.47098 0 70900 -389.47098 -389.47098 2.9056281e-06 -2.0148329e-06 1.2517874e-05 -1.7861569e-06 -389.47098 0 70918 -389.47098 -389.47098 1.314108e-05 2.886085e-05 2.4741995e-05 -1.4179606e-05 -389.47098 0 Loop time of 0.412859 on 1 procs for 718 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 = -389.470642114 -389.470977763 -389.470977763 Force two-norm initial, final = 0.283419 4.96031e-08 Force max component initial, final = 0.231287 3.48559e-08 Final line search alpha, max atom move = 1 3.48559e-08 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3465 | 0.3465 | 0.3465 | 0.0 | 83.93 Neigh | 0.0081868 | 0.0081868 | 0.0081868 | 0.0 | 1.98 Comm | 0.014031 | 0.014031 | 0.014031 | 0.0 | 3.40 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.14 Other | | 0.04344 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14561 ave 14561 max 14561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14561 Ave neighs/atom = 125.526 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 : 70918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70918 -389.47659 -389.47659 -42.066391 -86.515513 21.310116 -60.993777 -389.47659 0 71000 -389.47666 -389.47666 -0.85798867 -0.1828489 -1.0537884 -1.3373287 -389.47666 0 71100 -389.47666 -389.47666 -1.461459 -1.1516419 -1.7184391 -1.5142959 -389.47666 0 71200 -389.47666 -389.47666 -0.69614383 -0.86430866 -0.58980304 -0.6343198 -389.47666 0 71300 -389.47666 -389.47666 -0.13376593 -0.10735658 -0.1506223 -0.14331892 -389.47666 0 71400 -389.47666 -389.47666 0.0021447807 0.00012865658 0.0015584672 0.0047472184 -389.47666 0 71500 -389.47666 -389.47666 -0.00021390934 -0.00019920882 -0.00024243585 -0.00020008334 -389.47666 0 71600 -389.47666 -389.47666 -2.4186779e-09 1.6993154e-07 -2.9713049e-07 1.1994292e-07 -389.47666 0 71652 -389.47666 -389.47666 -5.60839e-09 1.3641887e-09 -8.7821783e-09 -9.4071805e-09 -389.47666 0 Loop time of 0.448878 on 1 procs for 734 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.476586245 -389.476660189 -389.476660189 Force two-norm initial, final = 0.131901 1.04661e-10 Force max component initial, final = 0.104466 2.71965e-11 Final line search alpha, max atom move = 1 2.71965e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37771 | 0.37771 | 0.37771 | 0.0 | 84.14 Neigh | 0.0061431 | 0.0061431 | 0.0061431 | 0.0 | 1.37 Comm | 0.015353 | 0.015353 | 0.015353 | 0.0 | 3.42 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.15 Other | | 0.04892 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14570 ave 14570 max 14570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14570 Ave neighs/atom = 125.603 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 : 71652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71652 -389.47515 -389.47515 18.221381 -12.852808 48.225252 19.2917 -389.47515 0 71700 -389.47516 -389.47516 -0.004921117 0.19417329 0.25129257 -0.46022921 -389.47516 0 71800 -389.47516 -389.47516 -0.0047375885 -0.0050528029 -0.0046249869 -0.0045349757 -389.47516 0 71833 -389.47516 -389.47516 0.00049071884 -0.0018611781 0.0021059696 0.001227365 -389.47516 0 Loop time of 0.104445 on 1 procs for 181 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 = -389.475153143 -389.475161861 -389.475161861 Force two-norm initial, final = 0.06491 3.71172e-06 Force max component initial, final = 0.0582275 2.54268e-06 Final line search alpha, max atom move = 1 2.54268e-06 Iterations, force evaluations = 181 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089242 | 0.089242 | 0.089242 | 0.0 | 85.44 Neigh | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.59 Comm | 0.003438 | 0.003438 | 0.003438 | 0.0 | 3.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.03 Modify | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.13 Other | | 0.01099 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14583 ave 14583 max 14583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14583 Ave neighs/atom = 125.716 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 : 71833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71833 -389.46531 -389.46531 81.455682 49.871304 82.673721 111.82202 -389.46531 0 71900 -389.46553 -389.46553 -0.7732213 2.6146238 2.0820844 -7.016372 -389.46553 0 72000 -389.46554 -389.46554 0.079535841 0.10630974 -0.097329111 0.22962689 -389.46554 0 72100 -389.46554 -389.46554 0.042500487 0.048255872 0.074778668 0.0044669194 -389.46554 0 72190 -389.46554 -389.46554 0.0010668266 0.00095385123 0.0009215131 0.0013251155 -389.46554 0 Loop time of 0.219782 on 1 procs for 357 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.465308847 -389.465536183 -389.465536183 Force two-norm initial, final = 0.182119 3.75223e-06 Force max component initial, final = 0.135018 1.60004e-06 Final line search alpha, max atom move = 1 1.60004e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17876 | 0.17876 | 0.17876 | 0.0 | 81.34 Neigh | 0.01058 | 0.01058 | 0.01058 | 0.0 | 4.81 Comm | 0.007653 | 0.007653 | 0.007653 | 0.0 | 3.48 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.13 Other | | 0.02245 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14559 ave 14559 max 14559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14559 Ave neighs/atom = 125.509 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 : 72190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72190 -389.44805 -389.44805 147.94186 115.4045 127.40039 201.02068 -389.44805 0 72200 -389.44869 -389.44869 -46.010452 10.307237 -30.973765 -117.36483 -389.44869 0 72300 -389.44884 -389.44884 8.0341912 8.6016272 9.6298588 5.8710875 -389.44884 0 72400 -389.44885 -389.44885 -0.017566698 -0.13409195 0.13135728 -0.049965426 -389.44885 0 72500 -389.44885 -389.44885 0.069864572 0.046494497 0.090340099 0.07275912 -389.44885 0 72600 -389.44885 -389.44885 -0.018328241 -0.010133085 -0.0098100085 -0.03504163 -389.44885 0 72700 -389.44885 -389.44885 0.0032494617 0.0033784326 0.0012212626 0.0051486899 -389.44885 0 72800 -389.44885 -389.44885 -0.00055666728 -0.00073027726 -0.00072032085 -0.00021940371 -389.44885 0 72823 -389.44885 -389.44885 0.00048749207 0.00075874755 0.0010620146 -0.00035828591 -389.44885 0 Loop time of 0.383312 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 = -389.448051252 -389.448845249 -389.448845249 Force two-norm initial, final = 0.32678 2.00397e-06 Force max component initial, final = 0.242751 1.28271e-06 Final line search alpha, max atom move = 1 1.28271e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31398 | 0.31398 | 0.31398 | 0.0 | 81.91 Neigh | 0.016936 | 0.016936 | 0.016936 | 0.0 | 4.42 Comm | 0.013163 | 0.013163 | 0.013163 | 0.0 | 3.43 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.03 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.14 Other | | 0.0386 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 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 : 72823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72823 -389.42685 -389.42685 211.74377 193.16803 182.58458 259.4787 -389.42685 0 72900 -389.42844 -389.42844 31.215841 32.426492 29.11038 32.110649 -389.42844 0 73000 -389.42847 -389.42847 -0.12555205 -0.18018924 -0.0059140123 -0.19055292 -389.42847 0 73100 -389.42847 -389.42847 0.043325707 0.049077097 0.032973593 0.047926431 -389.42847 0 73160 -389.42847 -389.42847 0.00059385669 0.00066921798 -8.6927302e-05 0.0011992794 -389.42847 0 Loop time of 0.238982 on 1 procs for 337 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 = -389.426853713 -389.428472903 -389.428472903 Force two-norm initial, final = 0.459464 4.88704e-06 Force max component initial, final = 0.313419 1.44878e-06 Final line search alpha, max atom move = 1 1.44878e-06 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18206 | 0.18206 | 0.18206 | 0.0 | 76.18 Neigh | 0.024446 | 0.024446 | 0.024446 | 0.0 | 10.23 Comm | 0.0088797 | 0.0088797 | 0.0088797 | 0.0 | 3.72 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.13 Other | | 0.02325 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 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 : 73160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73160 -389.40707 -389.40707 270.88805 277.67217 236.98525 298.00674 -389.40707 0 73200 -389.40943 -389.40943 -39.785666 -42.071881 -29.021989 -48.263128 -389.40943 0 73300 -389.40959 -389.40959 -1.7154059 0.39439425 -4.9543814 -0.58623057 -389.40959 0 73400 -389.40959 -389.40959 -0.31015321 -1.114393 -0.56644993 0.75038328 -389.40959 0 73500 -389.40959 -389.40959 -0.13177115 -0.21473434 0.088125469 -0.26870457 -389.40959 0 73600 -389.40959 -389.40959 0.00023264274 0.00028503142 0.0065977521 -0.0061848553 -389.40959 0 73700 -389.40959 -389.40959 0.0001821376 0.00028322198 2.0390814e-05 0.00024279999 -389.40959 0 73709 -389.40959 -389.40959 2.2010854e-05 -0.00032259498 0.0001979694 0.00019065815 -389.40959 0 Loop time of 0.333271 on 1 procs for 549 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 = -389.407070465 -389.40959193 -389.40959193 Force two-norm initial, final = 0.582525 5.24609e-07 Force max component initial, final = 0.36009 3.89951e-07 Final line search alpha, max atom move = 1 3.89951e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2718 | 0.2718 | 0.2718 | 0.0 | 81.55 Neigh | 0.016393 | 0.016393 | 0.016393 | 0.0 | 4.92 Comm | 0.011465 | 0.011465 | 0.011465 | 0.0 | 3.44 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.03 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.12 Other | | 0.03312 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 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 : 73709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73709 -389.39302 -389.39302 268.46782 276.53752 235.25478 293.61117 -389.39302 0 73800 -389.39562 -389.39562 7.4560584 0.25471389 16.543421 5.5700403 -389.39562 0 73900 -389.39566 -389.39566 -0.21421932 -0.7990053 -0.16085473 0.31720205 -389.39566 0 74000 -389.39566 -389.39566 0.051607256 0.019673872 0.16597954 -0.030831638 -389.39566 0 74100 -389.39566 -389.39566 0.23515654 0.2659821 0.19543018 0.24405734 -389.39566 0 74144 -389.39566 -389.39566 0.021466598 0.026603638 0.019185313 0.018610844 -389.39566 0 Loop time of 0.271154 on 1 procs for 435 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 = -389.393017312 -389.395657081 -389.395657081 Force two-norm initial, final = 0.578526 5.62816e-05 Force max component initial, final = 0.354959 3.21755e-05 Final line search alpha, max atom move = 1 3.21755e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22212 | 0.22212 | 0.22212 | 0.0 | 81.92 Neigh | 0.011726 | 0.011726 | 0.011726 | 0.0 | 4.32 Comm | 0.0093975 | 0.0093975 | 0.0093975 | 0.0 | 3.47 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.02 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.14 Other | | 0.02747 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14508 ave 14508 max 14508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14508 Ave neighs/atom = 125.069 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 : 74144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74144 -389.38265 -389.38265 202.77227 176.48486 187.71472 244.11722 -389.38265 0 74200 -389.38459 -389.38459 5.3602874 -2.4756819 15.015839 3.5407055 -389.38459 0 74300 -389.38466 -389.38466 3.5352247 3.0069315 4.3650679 3.2336747 -389.38466 0 74400 -389.38466 -389.38466 -0.5810908 -0.76161913 -0.31625076 -0.66540251 -389.38466 0 74500 -389.38466 -389.38466 0.066061983 0.046440403 0.1975458 -0.04580026 -389.38466 0 74600 -389.38466 -389.38466 -0.00075015119 -0.0056181866 0.0082660482 -0.0048983152 -389.38466 0 74693 -389.38466 -389.38466 0.00026971075 0.000119253 0.00035221127 0.00033766798 -389.38466 0 Loop time of 0.355266 on 1 procs for 549 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 = -389.382650843 -389.384662349 -389.384662349 Force two-norm initial, final = 0.443799 1.12139e-06 Force max component initial, final = 0.295276 4.26157e-07 Final line search alpha, max atom move = 1 4.26157e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2793 | 0.2793 | 0.2793 | 0.0 | 78.62 Neigh | 0.027174 | 0.027174 | 0.027174 | 0.0 | 7.65 Comm | 0.013008 | 0.013008 | 0.013008 | 0.0 | 3.66 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.12 Other | | 0.03525 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 81 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 : 74693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74693 -389.3715 -389.3715 122.63995 47.334655 143.12949 177.45571 -389.3715 0 74700 -389.3724 -389.3724 -6.5517348 10.697208 -15.999304 -14.353109 -389.3724 0 74800 -389.37283 -389.37283 2.2549101 3.282671 0.6327302 2.8493291 -389.37283 0 74900 -389.37283 -389.37283 0.23214381 -0.047186488 0.94280334 -0.19918542 -389.37283 0 75000 -389.37283 -389.37283 0.76598362 0.76491627 0.34739885 1.1856357 -389.37283 0 75100 -389.37283 -389.37283 0.002314811 -9.1865416e-05 0.0083750168 -0.0013387185 -389.37283 0 75200 -389.37283 -389.37283 0.00058694913 0.0011175289 -0.0023831202 0.0030264387 -389.37283 0 75300 -389.37283 -389.37283 8.2178055e-06 -4.1823226e-06 7.607336e-05 -4.7237621e-05 -389.37283 0 75400 -389.37283 -389.37283 -2.1856518e-06 -2.2321958e-06 -2.2198808e-06 -2.1048789e-06 -389.37283 0 75415 -389.37283 -389.37283 6.2883728e-07 2.8974574e-07 1.2557417e-06 3.4102441e-07 -389.37283 0 Loop time of 0.443055 on 1 procs for 722 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 = -389.371502015 -389.37283213 -389.37283213 Force two-norm initial, final = 0.296941 2.52829e-09 Force max component initial, final = 0.214733 1.5198e-09 Final line search alpha, max atom move = 1 1.5198e-09 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36567 | 0.36567 | 0.36567 | 0.0 | 82.53 Neigh | 0.015772 | 0.015772 | 0.015772 | 0.0 | 3.56 Comm | 0.015222 | 0.015222 | 0.015222 | 0.0 | 3.44 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.03 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.13 Other | | 0.04569 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 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 : 75415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75415 -389.35726 -389.35726 110.94952 32.21415 150.03645 150.59795 -389.35726 0 75500 -389.35844 -389.35844 -1.0038825 -7.852433 -1.0055427 5.8463283 -389.35844 0 75600 -389.35848 -389.35848 0.63053062 2.4691422 -0.12370499 -0.4538453 -389.35848 0 75700 -389.35848 -389.35848 -0.0024503226 -0.010694091 0.00080496258 0.0025381603 -389.35848 0 75800 -389.35848 -389.35848 -0.027769467 -0.038439012 -0.019443022 -0.025426367 -389.35848 0 75807 -389.35848 -389.35848 -2.3592884e-05 0.00016577481 0.0001989713 -0.00043552476 -389.35848 0 Loop time of 0.248142 on 1 procs for 392 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.357263858 -389.358476953 -389.358476953 Force two-norm initial, final = 0.275255 2.89087e-06 Force max component initial, final = 0.182287 5.58321e-07 Final line search alpha, max atom move = 1 5.58321e-07 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19448 | 0.19448 | 0.19448 | 0.0 | 78.37 Neigh | 0.019976 | 0.019976 | 0.019976 | 0.0 | 8.05 Comm | 0.0090132 | 0.0090132 | 0.0090132 | 0.0 | 3.63 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.13 Other | | 0.02429 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 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 : 75807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75807 -389.34186 -389.34186 116.93414 55.063597 156.98007 138.75874 -389.34186 0 75900 -389.34303 -389.34303 -2.7235897 -2.9645288 -3.9456662 -1.2605741 -389.34303 0 76000 -389.34303 -389.34303 -3.8311824 -1.6426478 -4.1303337 -5.7205659 -389.34303 0 76100 -389.34303 -389.34303 -0.036843892 -0.0035857746 -0.067505422 -0.03944048 -389.34303 0 76200 -389.34303 -389.34303 -2.9345289e-07 -7.9616265e-06 1.4145615e-05 -7.064347e-06 -389.34303 0 76300 -389.34303 -389.34303 1.9046051e-06 1.9625658e-06 1.9659867e-06 1.7852629e-06 -389.34303 0 76335 -389.34303 -389.34303 2.0315078e-09 -3.589804e-08 2.5777292e-08 1.6215271e-08 -389.34303 0 Loop time of 0.318374 on 1 procs for 528 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 = -389.341859278 -389.34303489 -389.34303489 Force two-norm initial, final = 0.27622 7.21002e-11 Force max component initial, final = 0.19007 4.34846e-11 Final line search alpha, max atom move = 1 4.34846e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25764 | 0.25764 | 0.25764 | 0.0 | 80.92 Neigh | 0.017301 | 0.017301 | 0.017301 | 0.0 | 5.43 Comm | 0.011124 | 0.011124 | 0.011124 | 0.0 | 3.49 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.13 Other | | 0.03182 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 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 : 76335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76335 -389.32692 -389.32692 122.18272 92.809975 138.04891 135.68929 -389.32692 0 76400 -389.32797 -389.32797 -3.4304383 0.34334162 -3.4872123 -7.1474442 -389.32797 0 76500 -389.32805 -389.32805 -0.70137376 -0.65274109 -0.7798427 -0.67153748 -389.32805 0 76600 -389.32805 -389.32805 -0.071407554 -0.044762238 -0.28637131 0.11691089 -389.32805 0 76700 -389.32805 -389.32805 0.22642588 0.24851585 0.24419781 0.18656397 -389.32805 0 76800 -389.32805 -389.32805 0.00090538866 -0.00083479281 0.002348172 0.0012027867 -389.32805 0 76823 -389.32805 -389.32805 -0.0026559326 0.0026371076 -0.0015953813 -0.0090095241 -389.32805 0 Loop time of 0.335193 on 1 procs for 488 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 = -389.326922859 -389.328052063 -389.328052063 Force two-norm initial, final = 0.272238 1.22205e-05 Force max component initial, final = 0.167204 1.09119e-05 Final line search alpha, max atom move = 1 1.09119e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25701 | 0.25701 | 0.25701 | 0.0 | 76.67 Neigh | 0.032418 | 0.032418 | 0.032418 | 0.0 | 9.67 Comm | 0.012401 | 0.012401 | 0.012401 | 0.0 | 3.70 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.03 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.13 Other | | 0.03285 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 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 : 76823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76823 -389.31411 -389.31411 140.30006 157.97222 106.60441 156.32355 -389.31411 0 76900 -389.31532 -389.31532 26.09781 24.821703 44.176351 9.2953751 -389.31532 0 77000 -389.31542 -389.31542 -0.8457034 -1.4470622 0.061988889 -1.1520369 -389.31542 0 77100 -389.31542 -389.31542 -0.62930854 -0.73941931 -0.51988417 -0.62862215 -389.31542 0 77200 -389.31542 -389.31542 -0.26705691 -0.26973273 -0.29334466 -0.23809333 -389.31542 0 77300 -389.31542 -389.31542 -0.046304229 -0.019470842 -0.071668655 -0.047773191 -389.31542 0 77400 -389.31542 -389.31542 -0.038889783 -0.028626698 -0.024772775 -0.063269876 -389.31542 0 77500 -389.31542 -389.31542 -0.070394083 -0.051951497 0.01001647 -0.16924722 -389.31542 0 77600 -389.31542 -389.31542 0.00025646923 -0.00088035246 0.00039481744 0.0012549427 -389.31542 0 Loop time of 0.471896 on 1 procs for 777 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.314114972 -389.315424539 -389.315424539 Force two-norm initial, final = 0.308098 7.96149e-06 Force max component initial, final = 0.191406 1.76286e-06 Final line search alpha, max atom move = 1 1.76286e-06 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38352 | 0.38352 | 0.38352 | 0.0 | 81.27 Neigh | 0.024454 | 0.024454 | 0.024454 | 0.0 | 5.18 Comm | 0.016399 | 0.016399 | 0.016399 | 0.0 | 3.48 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.14 Other | | 0.04678 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 Neighbor list builds = 78 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 : 77600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77600 -389.30675 -389.30675 204.23418 270.29934 105.58328 236.81993 -389.30675 0 77700 -389.30902 -389.30902 7.9248235 18.181718 -0.74031061 6.3330628 -389.30902 0 77800 -389.30905 -389.30905 3.2147765 2.0923466 6.6043227 0.94766011 -389.30905 0 77900 -389.30908 -389.30908 3.0057492 1.1119634 5.5428691 2.3624152 -389.30908 0 78000 -389.30911 -389.30911 -0.28086233 -0.20369021 -0.28756871 -0.35132806 -389.30911 0 78100 -389.30912 -389.30912 0.65894018 0.58144254 0.54534154 0.85003648 -389.30912 0 78200 -389.30912 -389.30912 -0.00061037052 -0.0028534199 -0.00051267984 0.0015349882 -389.30912 0 78300 -389.30912 -389.30912 0.0017592275 0.0023598083 0.0018981378 0.0010197364 -389.30912 0 78400 -389.30912 -389.30912 -2.1415876e-05 -9.9631193e-06 -2.117329e-05 -3.3111219e-05 -389.30912 0 78495 -389.30912 -389.30912 -1.3458916e-08 -6.4080929e-08 3.9508479e-08 -1.5804298e-08 -389.30912 0 Loop time of 0.597922 on 1 procs for 895 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 = -389.306752631 -389.309122905 -389.309122905 Force two-norm initial, final = 0.460903 1.21153e-10 Force max component initial, final = 0.327661 7.77298e-11 Final line search alpha, max atom move = 1 7.77298e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46586 | 0.46586 | 0.46586 | 0.0 | 77.91 Neigh | 0.049936 | 0.049936 | 0.049936 | 0.0 | 8.35 Comm | 0.021762 | 0.021762 | 0.021762 | 0.0 | 3.64 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.12 Other | | 0.05953 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 Neighbor list builds = 146 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 : 78495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78495 -389.31081 -389.31081 263.03764 350.50535 87.74821 350.85937 -389.31081 0 78500 -389.31149 -389.31149 382.07324 569.43655 30.150347 546.63283 -389.31149 0 78600 -389.31388 -389.31388 -54.580088 -98.10762 -72.54123 6.9085867 -389.31388 0 78700 -389.31399 -389.31399 3.932449 3.4682589 4.53081 3.7982781 -389.31399 0 78800 -389.31399 -389.31399 0.30994655 1.1645155 1.0975988 -1.3322747 -389.31399 0 78900 -389.31399 -389.31399 -0.45204883 -0.86700992 -6.0848608e-05 -0.48907572 -389.31399 0 79000 -389.31399 -389.31399 -0.83876904 -0.55570604 -1.4537791 -0.50682202 -389.31399 0 79100 -389.31399 -389.31399 -0.25183754 -0.17703179 -0.10963795 -0.46884287 -389.31399 0 79200 -389.31399 -389.31399 -0.092982171 -0.17465973 0.035275332 -0.13956212 -389.31399 0 79300 -389.31399 -389.31399 -0.11423295 -0.21091623 -0.08996449 -0.041818125 -389.31399 0 79396 -389.31399 -389.31399 -0.00075408331 -0.00078407823 -0.00075014903 -0.00072802266 -389.31399 0 Loop time of 0.570927 on 1 procs for 901 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 = -389.31081233 -389.313988691 -389.313988691 Force two-norm initial, final = 0.61619 1.74772e-06 Force max component initial, final = 0.425625 9.51734e-07 Final line search alpha, max atom move = 1 9.51734e-07 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45087 | 0.45087 | 0.45087 | 0.0 | 78.97 Neigh | 0.042856 | 0.042856 | 0.042856 | 0.0 | 7.51 Comm | 0.020346 | 0.020346 | 0.020346 | 0.0 | 3.56 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.12 Other | | 0.05603 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 122 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 : 79396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79396 -389.32297 -389.32297 124.34806 106.8619 21.681831 244.50044 -389.32297 0 79400 -389.32307 -389.32307 -66.973451 -111.66778 -194.60401 105.35144 -389.32307 0 79500 -389.32367 -389.32367 1.6551397 2.7796078 -0.62662586 2.8124371 -389.32367 0 79600 -389.32367 -389.32367 1.2148428 2.6105256 1.0520686 -0.018065801 -389.32367 0 79700 -389.32367 -389.32367 1.1582722 2.6976688 1.7954006 -1.0182528 -389.32367 0 79800 -389.32367 -389.32367 0.10864299 0.033778049 0.16413393 0.12801698 -389.32367 0 79900 -389.32367 -389.32367 0.04410994 0.035585727 -0.07994703 0.17669112 -389.32367 0 80000 -389.32367 -389.32367 0.087814796 0.16247476 0.042789889 0.058179742 -389.32367 0 80100 -389.32367 -389.32367 0.0039903923 -0.0025277216 0.019080027 -0.0045811289 -389.32367 0 80130 -389.32367 -389.32367 -0.017508288 -0.019374718 -0.017029048 -0.016121097 -389.32367 0 Loop time of 0.449209 on 1 procs for 734 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 = -389.322966686 -389.323671361 -389.323671361 Force two-norm initial, final = 0.327251 3.76134e-05 Force max component initial, final = 0.296827 2.35277e-05 Final line search alpha, max atom move = 1 2.35277e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3643 | 0.3643 | 0.3643 | 0.0 | 81.10 Neigh | 0.022862 | 0.022862 | 0.022862 | 0.0 | 5.09 Comm | 0.015923 | 0.015923 | 0.015923 | 0.0 | 3.54 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.14 Other | | 0.0454 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 80130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80130 -389.32924 -389.32924 32.147328 13.808263 -1.658635 84.292356 -389.32924 0 80200 -389.3293 -389.3293 -0.94732578 -0.94093904 1.1760986 -3.0771369 -389.3293 0 80300 -389.3293 -389.3293 -0.091795669 0.046308902 0.37141828 -0.69311419 -389.3293 0 80400 -389.3293 -389.3293 -0.0026580635 -0.0033329413 -0.0031101628 -0.0015310864 -389.3293 0 80500 -389.3293 -389.3293 -2.2249805e-06 -2.4077057e-06 -2.2005655e-06 -2.0666703e-06 -389.3293 0 80600 -389.3293 -389.3293 -4.9360672e-09 -3.551407e-11 -1.0189004e-08 -4.5836834e-09 -389.3293 0 80620 -389.3293 -389.3293 -6.574904e-09 -6.1171693e-09 -5.8900047e-09 -7.717538e-09 -389.3293 0 Loop time of 0.291824 on 1 procs for 490 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.329241322 -389.329300469 -389.329300469 Force two-norm initial, final = 0.104374 1.74941e-11 Force max component initial, final = 0.102359 9.37107e-12 Final line search alpha, max atom move = 1 9.37107e-12 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24531 | 0.24531 | 0.24531 | 0.0 | 84.06 Neigh | 0.0051708 | 0.0051708 | 0.0051708 | 0.0 | 1.77 Comm | 0.0099702 | 0.0099702 | 0.0099702 | 0.0 | 3.42 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.14 Other | | 0.03086 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 80620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80620 -389.32939 -389.32939 -8.7522242 1.5520356 -3.1399296 -24.668778 -389.32939 0 80700 -389.32939 -389.32939 -0.21727725 0.20644905 -0.31052118 -0.54775961 -389.32939 0 80800 -389.32939 -389.32939 -0.011359356 0.0023061346 -0.0080128905 -0.028371312 -389.32939 0 80900 -389.32939 -389.32939 -0.013993177 0.015815243 -0.11249175 0.054696974 -389.32939 0 81000 -389.32939 -389.32939 0.034481219 0.030732193 0.038212424 0.03449904 -389.32939 0 81100 -389.32939 -389.32939 1.0528922e-05 -6.8770384e-05 -2.7995449e-06 0.00010315669 -389.32939 0 81200 -389.32939 -389.32939 2.6200673e-07 -3.2045107e-07 5.8784123e-07 5.1863004e-07 -389.32939 0 81265 -389.32939 -389.32939 -1.8452027e-07 -4.552188e-07 5.4310062e-08 -1.5265206e-07 -389.32939 0 Loop time of 0.375988 on 1 procs for 645 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.329390466 -389.329394817 -389.329394817 Force two-norm initial, final = 0.030392 5.91783e-10 Force max component initial, final = 0.029958 5.52806e-10 Final line search alpha, max atom move = 1 5.52806e-10 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31832 | 0.31832 | 0.31832 | 0.0 | 84.66 Neigh | 0.0039341 | 0.0039341 | 0.0039341 | 0.0 | 1.05 Comm | 0.012772 | 0.012772 | 0.012772 | 0.0 | 3.40 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.14 Other | | 0.04033 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 81265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81265 -389.32364 -389.32364 -32.186012 -7.1324409 -5.0592878 -84.366308 -389.32364 0 81300 -389.3237 -389.3237 3.4555753 8.4041337 7.8673861 -5.9047938 -389.3237 0 81400 -389.32371 -389.32371 -0.042877246 -0.71221446 0.66834747 -0.084764756 -389.32371 0 81500 -389.32371 -389.32371 -0.05968573 -0.17698571 -0.080549632 0.078478147 -389.32371 0 81600 -389.32371 -389.32371 0.0067920941 0.012852003 0.0040155309 0.0035087486 -389.32371 0 81700 -389.32371 -389.32371 2.7711868e-07 1.5138277e-07 -2.0152042e-08 7.0012531e-07 -389.32371 0 81800 -389.32371 -389.32371 -3.8223207e-09 -4.6376873e-09 -2.0836978e-09 -4.745577e-09 -389.32371 0 81828 -389.32371 -389.32371 -1.2856324e-08 -8.2748756e-09 -1.1522863e-08 -1.8771234e-08 -389.32371 0 Loop time of 0.343251 on 1 procs for 563 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 = -389.323640811 -389.323705439 -389.323705439 Force two-norm initial, final = 0.103635 2.89404e-11 Force max component initial, final = 0.102454 2.27973e-11 Final line search alpha, max atom move = 1 2.27973e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28318 | 0.28318 | 0.28318 | 0.0 | 82.50 Neigh | 0.010638 | 0.010638 | 0.010638 | 0.0 | 3.10 Comm | 0.012142 | 0.012142 | 0.012142 | 0.0 | 3.54 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.04 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.14 Other | | 0.03669 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 81828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81828 -389.31267 -389.31267 -86.684265 -81.375271 -24.249311 -154.42821 -389.31267 0 81900 -389.31298 -389.31298 -11.315205 -20.442611 -8.0051569 -5.4978463 -389.31298 0 82000 -389.31301 -389.31301 -0.11162217 0.49801703 -0.62922663 -0.20365692 -389.31301 0 82100 -389.31301 -389.31301 -0.036907508 -0.05135943 -0.0085989603 -0.050764133 -389.31301 0 82200 -389.31301 -389.31301 0.066627806 0.090911838 0.11066131 -0.0016897335 -389.31301 0 82238 -389.31301 -389.31301 0.0048319988 0.0017865032 0.010135865 0.0025736284 -389.31301 0 Loop time of 0.268528 on 1 procs for 410 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 = -389.312667879 -389.313013482 -389.313013482 Force two-norm initial, final = 0.215661 1.29926e-05 Force max component initial, final = 0.187524 1.23041e-05 Final line search alpha, max atom move = 1 1.23041e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21174 | 0.21174 | 0.21174 | 0.0 | 78.85 Neigh | 0.019619 | 0.019619 | 0.019619 | 0.0 | 7.31 Comm | 0.0096362 | 0.0096362 | 0.0096362 | 0.0 | 3.59 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.03 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.13 Other | | 0.0271 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 82238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82238 -389.30265 -389.30265 -237.39412 -321.41508 -79.937147 -310.83014 -389.30265 0 82300 -389.30485 -389.30485 -65.226781 -85.639963 -36.864421 -73.17596 -389.30485 0 82400 -389.30586 -389.30586 -2.8907286 -3.4896528 -1.7841875 -3.3983456 -389.30586 0 82500 -389.3059 -389.3059 -0.67861089 -0.28601933 -1.0533028 -0.69651049 -389.3059 0 82600 -389.3059 -389.3059 -0.31376369 -0.17257427 -0.88052597 0.11180916 -389.3059 0 82700 -389.3059 -389.3059 -0.027259906 0.33407054 -0.15127557 -0.26457469 -389.3059 0 82800 -389.3059 -389.3059 -0.001489596 0.0043074703 -0.0070668635 -0.0017093947 -389.3059 0 82865 -389.3059 -389.3059 4.9353114e-07 -0.00017974209 0.00035352944 -0.00017230675 -389.3059 0 Loop time of 0.397916 on 1 procs for 627 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 = -389.302653027 -389.305898454 -389.305898454 Force two-norm initial, final = 0.555561 1.08662e-06 Force max component initial, final = 0.390212 4.28564e-07 Final line search alpha, max atom move = 1 4.28564e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31278 | 0.31278 | 0.31278 | 0.0 | 78.61 Neigh | 0.030336 | 0.030336 | 0.030336 | 0.0 | 7.62 Comm | 0.014619 | 0.014619 | 0.014619 | 0.0 | 3.67 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.13 Other | | 0.03957 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14382 Ave neighs/atom = 123.983 Neighbor list builds = 98 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 : 82865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82865 -389.30736 -389.30736 -274.29174 -292.63233 -129.45175 -400.79115 -389.30736 0 82900 -389.31083 -389.31083 27.60192 67.726258 -27.365722 42.445225 -389.31083 0 83000 -389.31258 -389.31258 -22.086776 -36.867638 6.6140064 -36.006698 -389.31258 0 83100 -389.31265 -389.31265 -0.30466882 -0.38639827 -0.61699327 0.089385062 -389.31265 0 83200 -389.31266 -389.31266 -0.013000303 -0.093166104 0.087372424 -0.033207229 -389.31266 0 83300 -389.31266 -389.31266 0.00033540902 0.0018266887 -0.0041537569 0.0033332953 -389.31266 0 83400 -389.31266 -389.31266 -0.00044929739 -0.0040287415 0.0051245789 -0.0024437297 -389.31266 0 83500 -389.31266 -389.31266 0.00045563948 0.0012325554 -0.0031484386 0.0032828016 -389.31266 0 83508 -389.31266 -389.31266 -0.00027935232 -0.0008015101 0.00050051853 -0.00053706538 -389.31266 0 Loop time of 0.412383 on 1 procs for 643 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.30736304 -389.312657231 -389.312657231 Force two-norm initial, final = 0.628428 1.82432e-06 Force max component initial, final = 0.48607 9.70794e-07 Final line search alpha, max atom move = 1 9.70794e-07 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31377 | 0.31377 | 0.31377 | 0.0 | 76.09 Neigh | 0.043285 | 0.043285 | 0.043285 | 0.0 | 10.50 Comm | 0.015475 | 0.015475 | 0.015475 | 0.0 | 3.75 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.13 Other | | 0.03922 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14434 ave 14434 max 14434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14434 Ave neighs/atom = 124.431 Neighbor list builds = 134 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 : 83508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83508 -389.3236 -389.3236 -218.71039 -168.18576 -135.50253 -352.44289 -389.3236 0 83600 -389.3261 -389.3261 -0.0097331588 -2.6094605 0.24463456 2.3356265 -389.3261 0 83700 -389.3262 -389.3262 8.219041 7.5907549 6.5132931 10.553075 -389.3262 0 83800 -389.3262 -389.3262 0.3533991 -0.11877485 0.34916398 0.82980819 -389.3262 0 83900 -389.3262 -389.3262 -0.21345713 -0.27770227 -0.58126735 0.21859822 -389.3262 0 84000 -389.3262 -389.3262 0.00030105691 -0.015703727 0.046975988 -0.03036909 -389.3262 0 84097 -389.3262 -389.3262 -1.4859781e-06 -0.00020770478 0.00041316111 -0.00020991426 -389.3262 0 Loop time of 0.385985 on 1 procs for 589 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 = -389.323599688 -389.326204953 -389.326204953 Force two-norm initial, final = 0.509363 6.45519e-07 Force max component initial, final = 0.426976 5.00208e-07 Final line search alpha, max atom move = 1 5.00208e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29018 | 0.29018 | 0.29018 | 0.0 | 75.18 Neigh | 0.04421 | 0.04421 | 0.04421 | 0.0 | 11.45 Comm | 0.014557 | 0.014557 | 0.014557 | 0.0 | 3.77 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.12 Other | | 0.03649 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14442 ave 14442 max 14442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14442 Ave neighs/atom = 124.5 Neighbor list builds = 139 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 : 84097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84097 -389.33979 -389.33979 -211.39726 -109.83117 -170.28786 -354.07276 -389.33979 0 84100 -389.33993 -389.33993 200.36077 133.46151 178.01878 289.60203 -389.33993 0 84200 -389.34212 -389.34212 31.362913 24.643396 23.63978 45.805563 -389.34212 0 84300 -389.34216 -389.34216 -0.49740517 -0.46637204 -0.58815963 -0.43768385 -389.34216 0 84400 -389.34216 -389.34216 -0.29428281 -0.27407275 -0.31050591 -0.29826977 -389.34216 0 84490 -389.34216 -389.34216 -0.00021297873 -0.00026041192 -0.00028123818 -9.7286087e-05 -389.34216 0 Loop time of 0.247581 on 1 procs for 393 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 = -389.339786463 -389.342160282 -389.342160282 Force two-norm initial, final = 0.504607 1.05111e-06 Force max component initial, final = 0.428699 3.40372e-07 Final line search alpha, max atom move = 1 3.40372e-07 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19065 | 0.19065 | 0.19065 | 0.0 | 77.00 Neigh | 0.023083 | 0.023083 | 0.023083 | 0.0 | 9.32 Comm | 0.0095179 | 0.0095179 | 0.0095179 | 0.0 | 3.84 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.13 Other | | 0.02396 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14496 ave 14496 max 14496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14496 Ave neighs/atom = 124.966 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 : 84490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84490 -389.35597 -389.35597 -210.83254 -81.015477 -182.23825 -369.2439 -389.35597 0 84500 -389.35754 -389.35754 -255.12324 -427.15507 -243.36155 -94.853116 -389.35754 0 84600 -389.35839 -389.35839 5.980774 13.127626 -0.2877782 5.1024745 -389.35839 0 84700 -389.35843 -389.35843 0.24702642 0.58776439 0.71272026 -0.55940539 -389.35843 0 84800 -389.35843 -389.35843 0.16522569 -0.013042575 0.45619117 0.052528467 -389.35843 0 84900 -389.35843 -389.35843 0.03295392 0.41434913 -0.13191683 -0.18357054 -389.35843 0 85000 -389.35843 -389.35843 0.015713971 -0.040647004 0.1113738 -0.023584884 -389.35843 0 85100 -389.35843 -389.35843 -0.0043683995 -0.011030426 0.012114401 -0.014189174 -389.35843 0 85200 -389.35843 -389.35843 -0.0033653168 -0.0039663083 -0.0022093783 -0.0039202639 -389.35843 0 85300 -389.35843 -389.35843 4.1524312e-07 1.1655984e-05 -2.3218251e-05 1.2807996e-05 -389.35843 0 85358 -389.35843 -389.35843 -4.0832137e-08 -3.7292125e-08 8.6212533e-08 -1.7141682e-07 -389.35843 0 Loop time of 0.525006 on 1 procs for 868 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 = -389.355974277 -389.358432513 -389.358432513 Force two-norm initial, final = 0.520233 2.72351e-10 Force max component initial, final = 0.446851 2.07464e-10 Final line search alpha, max atom move = 1 2.07464e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42628 | 0.42628 | 0.42628 | 0.0 | 81.19 Neigh | 0.025519 | 0.025519 | 0.025519 | 0.0 | 4.86 Comm | 0.018687 | 0.018687 | 0.018687 | 0.0 | 3.56 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.13 Other | | 0.05369 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 85358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85358 -389.37053 -389.37053 -201.62561 -65.748778 -166.2527 -372.87535 -389.37053 0 85400 -389.37273 -389.37273 37.766097 48.251456 22.940639 42.106196 -389.37273 0 85500 -389.37303 -389.37303 1.2626677 8.2926882 -5.8352034 1.3305183 -389.37303 0 85600 -389.37304 -389.37304 -0.22903017 -0.079649471 -0.057436597 -0.55000445 -389.37304 0 85700 -389.37304 -389.37304 0.013464838 -0.17433587 0.33936952 -0.12463913 -389.37304 0 85799 -389.37304 -389.37304 -0.0014794844 -0.018556614 -0.0033530189 0.01747118 -389.37304 0 Loop time of 0.280742 on 1 procs for 441 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 = -389.370533347 -389.373042258 -389.373042258 Force two-norm initial, final = 0.51395 3.11687e-05 Force max component initial, final = 0.451047 2.24329e-05 Final line search alpha, max atom move = 1 2.24329e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2131 | 0.2131 | 0.2131 | 0.0 | 75.91 Neigh | 0.029195 | 0.029195 | 0.029195 | 0.0 | 10.40 Comm | 0.01076 | 0.01076 | 0.01076 | 0.0 | 3.83 Output | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.02 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.13 Other | | 0.02725 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 85799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85799 -389.38263 -389.38263 -265.09578 -134.19917 -162.88323 -498.20493 -389.38263 0 85800 -389.38273 -389.38273 75.22415 167.53005 146.79887 -88.656474 -389.38273 0 85900 -389.38746 -389.38746 -2.5042139 -14.900694 8.9118743 -1.523822 -389.38746 0 86000 -389.38751 -389.38751 1.6297829 2.8906166 2.1074368 -0.10870474 -389.38751 0 86100 -389.38751 -389.38751 1.5385832 2.984281 0.23513415 1.3963344 -389.38751 0 86200 -389.38752 -389.38752 0.6782896 -0.57350736 0.39499174 2.2133844 -389.38752 0 86300 -389.38752 -389.38752 0.014780737 -0.016482677 0.11312197 -0.052297079 -389.38752 0 86400 -389.38752 -389.38752 -0.032782192 -0.12133767 -0.12425503 0.14724612 -389.38752 0 86500 -389.38752 -389.38752 -0.030441336 -0.007657402 -0.05034518 -0.033321425 -389.38752 0 86575 -389.38752 -389.38752 0.00030289355 0.00065832824 -0.0025706872 0.0028210396 -389.38752 0 Loop time of 0.488944 on 1 procs for 776 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 = -389.382628322 -389.387520388 -389.387520388 Force two-norm initial, final = 0.668263 7.78993e-06 Force max component initial, final = 0.602406 3.41209e-06 Final line search alpha, max atom move = 1 3.41209e-06 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38793 | 0.38793 | 0.38793 | 0.0 | 79.34 Neigh | 0.031291 | 0.031291 | 0.031291 | 0.0 | 6.40 Comm | 0.017834 | 0.017834 | 0.017834 | 0.0 | 3.65 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.13 Other | | 0.05113 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14488 ave 14488 max 14488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14488 Ave neighs/atom = 124.897 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 : 86575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86575 -389.40579 -389.40579 -445.38312 -318.38514 -208.40106 -809.36316 -389.40579 0 86600 -389.41417 -389.41417 -170.05032 -160.02321 -157.54872 -192.57902 -389.41417 0 86700 -389.41691 -389.41691 0.26564487 -8.9317773 4.0334464 5.6952655 -389.41691 0 86800 -389.41696 -389.41696 0.0019255327 -0.082090631 0.087052497 0.00081473153 -389.41696 0 86900 -389.41696 -389.41696 -0.24427248 -0.20692625 -0.24638353 -0.27950767 -389.41696 0 87000 -389.41696 -389.41696 -0.0023181781 0.0044497157 0.042626936 -0.054031186 -389.41696 0 87100 -389.41696 -389.41696 -7.8029031e-05 -0.00030621181 0.00051342588 -0.00044130116 -389.41696 0 87143 -389.41696 -389.41696 8.2188209e-06 9.4895776e-06 1.2578039e-05 2.5888466e-06 -389.41696 0 Loop time of 0.372062 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 = -389.405789526 -389.416958789 -389.416958789 Force two-norm initial, final = 1.09677 3.0892e-08 Force max component initial, final = 0.977939 1.51769e-08 Final line search alpha, max atom move = 1 1.51769e-08 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27527 | 0.27527 | 0.27527 | 0.0 | 73.99 Neigh | 0.047002 | 0.047002 | 0.047002 | 0.0 | 12.63 Comm | 0.014404 | 0.014404 | 0.014404 | 0.0 | 3.87 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.02 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.12 Other | | 0.03485 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 149 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87143 -389.45535 -389.45535 -487.48699 -391.07634 -254.5647 -816.81992 -389.45535 0 87200 -389.46439 -389.46439 31.938963 19.046142 41.992141 34.778607 -389.46439 0 87300 -389.46472 -389.46472 -1.697611 -2.0396878 -1.9707009 -1.0824444 -389.46472 0 87400 -389.46473 -389.46473 -0.014961103 -0.047652231 0.77174818 -0.76897926 -389.46473 0 87500 -389.46473 -389.46473 -1.2831078 -0.58849029 -1.6100692 -1.6507639 -389.46473 0 87600 -389.46473 -389.46473 -0.3549956 -0.99813753 -0.67343843 0.60658917 -389.46473 0 87700 -389.46473 -389.46473 -0.12169448 -0.033522453 -0.20994754 -0.12161344 -389.46473 0 87800 -389.46473 -389.46473 -0.15216301 -0.23576289 -0.33466391 0.11393778 -389.46473 0 87900 -389.46473 -389.46473 -0.015980987 -0.044231119 0.027041244 -0.030753086 -389.46473 0 88000 -389.46473 -389.46473 -0.0012672855 0.0058951692 -0.0063744092 -0.0033226164 -389.46473 0 88100 -389.46473 -389.46473 -1.3437025e-05 -1.4012096e-05 -1.2844522e-05 -1.3454457e-05 -389.46473 0 88140 -389.46473 -389.46473 2.4432036e-07 -6.1123723e-08 1.0737798e-06 -2.79695e-07 -389.46473 0 Loop time of 0.601422 on 1 procs for 997 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 = -389.455354437 -389.464726877 -389.464726877 Force two-norm initial, final = 1.15506 3.68458e-09 Force max component initial, final = 0.985848 1.29465e-09 Final line search alpha, max atom move = 1 1.29465e-09 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48086 | 0.48086 | 0.48086 | 0.0 | 79.95 Neigh | 0.037384 | 0.037384 | 0.037384 | 0.0 | 6.22 Comm | 0.021703 | 0.021703 | 0.021703 | 0.0 | 3.61 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.03 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.13 Other | | 0.06053 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 108 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 : 88140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88140 -389.5147 -389.5147 -396.09595 -302.59626 -207.43497 -678.25662 -389.5147 0 88200 -389.5206 -389.5206 7.7555218 20.763977 -1.4201434 3.9227314 -389.5206 0 88300 -389.52083 -389.52083 0.036641731 -0.0432231 0.19206943 -0.038921138 -389.52083 0 88400 -389.52083 -389.52083 -0.04847736 -0.21099725 0.088814391 -0.023249222 -389.52083 0 88500 -389.52083 -389.52083 -0.096569502 -0.14541826 0.042893058 -0.18718331 -389.52083 0 88600 -389.52083 -389.52083 -0.093336551 -0.082792197 -0.10915348 -0.088063979 -389.52083 0 88700 -389.52083 -389.52083 0.0001747014 7.5445444e-05 0.00054520611 -9.6547351e-05 -389.52083 0 88712 -389.52083 -389.52083 0.00052033 -0.0040768945 0.00067349813 0.0049643864 -389.52083 0 Loop time of 0.326376 on 1 procs for 572 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 = -389.514698596 -389.520834317 -389.520834317 Force two-norm initial, final = 0.950068 7.90731e-06 Force max component initial, final = 0.817866 5.98668e-06 Final line search alpha, max atom move = 1 5.98668e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26645 | 0.26645 | 0.26645 | 0.0 | 81.64 Neigh | 0.015228 | 0.015228 | 0.015228 | 0.0 | 4.67 Comm | 0.011428 | 0.011428 | 0.011428 | 0.0 | 3.50 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.04 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.13 Other | | 0.03271 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 88712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88712 -389.56965 -389.56965 -282.98327 -199.87304 -131.02481 -518.05198 -389.56965 0 88800 -389.57317 -389.57317 -1.9902905 4.0500897 -7.4845969 -2.5363644 -389.57317 0 88900 -389.5732 -389.5732 0.094690977 0.089640964 0.0018849775 0.19254699 -389.5732 0 89000 -389.5732 -389.5732 0.12563712 0.13455358 0.092725945 0.14963182 -389.5732 0 89100 -389.5732 -389.5732 0.43876581 0.39456053 0.43191306 0.48982385 -389.5732 0 89200 -389.5732 -389.5732 0.00087584615 0.0071870333 -0.012223889 0.0076643943 -389.5732 0 89283 -389.5732 -389.5732 -3.0777652e-05 -9.0278784e-05 6.7154875e-06 -8.769659e-06 -389.5732 0 Loop time of 0.350075 on 1 procs for 571 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 = -389.569651108 -389.57320287 -389.57320287 Force two-norm initial, final = 0.705277 2.06469e-07 Force max component initial, final = 0.624293 1.08743e-07 Final line search alpha, max atom move = 1 1.08743e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27893 | 0.27893 | 0.27893 | 0.0 | 79.68 Neigh | 0.022898 | 0.022898 | 0.022898 | 0.0 | 6.54 Comm | 0.012511 | 0.012511 | 0.012511 | 0.0 | 3.57 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.12 Other | | 0.03523 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 89283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89283 -389.61127 -389.61127 -183.25996 -132.89483 -66.128688 -350.75635 -389.61127 0 89300 -389.61268 -389.61268 -4.9917412 -4.6332434 -16.28976 5.9477794 -389.61268 0 89400 -389.6129 -389.6129 -0.83626142 -5.0436109 -3.5716653 6.1064919 -389.6129 0 89500 -389.6129 -389.6129 0.093957656 0.40647145 -0.12589677 0.0012982846 -389.6129 0 89600 -389.6129 -389.6129 0.85235877 0.27066322 1.2020485 1.0843646 -389.6129 0 89700 -389.6129 -389.6129 0.056735247 0.054143976 0.05908213 0.056979634 -389.6129 0 89800 -389.6129 -389.6129 7.3073471e-05 0.0020551991 -0.00045309184 -0.0013828868 -389.6129 0 89841 -389.6129 -389.6129 -8.242436e-06 2.5402032e-05 -0.00011908922 6.8959883e-05 -389.6129 0 Loop time of 0.351223 on 1 procs for 558 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 = -389.611267776 -389.612901139 -389.612901139 Force two-norm initial, final = 0.471786 4.3746e-07 Force max component initial, final = 0.422516 1.43406e-07 Final line search alpha, max atom move = 1 1.43406e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27483 | 0.27483 | 0.27483 | 0.0 | 78.25 Neigh | 0.027525 | 0.027525 | 0.027525 | 0.0 | 7.84 Comm | 0.012938 | 0.012938 | 0.012938 | 0.0 | 3.68 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.12 Other | | 0.03541 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 89841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89841 -389.63457 -389.63457 -95.733739 -88.498253 -15.324836 -183.37813 -389.63457 0 89900 -389.635 -389.635 -0.17571786 2.7921586 0.42176561 -3.7410778 -389.635 0 90000 -389.63501 -389.63501 0.55291045 0.34747605 0.82023272 0.4910226 -389.63501 0 90100 -389.63501 -389.63501 0.57935799 0.30521672 0.64536715 0.78749011 -389.63501 0 90200 -389.63501 -389.63501 2.6122747 2.4815751 3.1370451 2.2182039 -389.63501 0 90300 -389.63501 -389.63501 -0.020094138 -0.035766047 -0.0040563919 -0.020459976 -389.63501 0 90340 -389.63501 -389.63501 -0.00052019923 0.002789799 -0.0037549415 -0.00059545516 -389.63501 0 Loop time of 0.311323 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 = -389.634565978 -389.635010818 -389.635010818 Force two-norm initial, final = 0.252715 6.23958e-06 Force max component initial, final = 0.220839 4.52108e-06 Final line search alpha, max atom move = 1 4.52108e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24993 | 0.24993 | 0.24993 | 0.0 | 80.28 Neigh | 0.016836 | 0.016836 | 0.016836 | 0.0 | 5.41 Comm | 0.011234 | 0.011234 | 0.011234 | 0.0 | 3.61 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.03 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.14 Other | | 0.03281 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90340 -389.63847 -389.63847 -17.411679 -48.750379 23.122198 -26.606856 -389.63847 0 90400 -389.63848 -389.63848 0.028253969 -0.032616682 0.22177019 -0.1043916 -389.63848 0 90500 -389.63848 -389.63848 0.0027048023 0.0058572382 0.0033267131 -0.0010695446 -389.63848 0 90522 -389.63848 -389.63848 0.0011534269 0.0084394158 0.014649454 -0.019628589 -389.63848 0 Loop time of 0.103471 on 1 procs for 182 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 = -389.638467065 -389.638478276 -389.638478276 Force two-norm initial, final = 0.0728871 3.16395e-05 Force max component initial, final = 0.058702 2.36354e-05 Final line search alpha, max atom move = 1 2.36354e-05 Iterations, force evaluations = 182 364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088658 | 0.088658 | 0.088658 | 0.0 | 85.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034418 | 0.0034418 | 0.0034418 | 0.0 | 3.33 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.04 Modify | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.14 Other | | 0.01118 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 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 : 90522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90522 -389.62367 -389.62367 61.522662 22.534212 40.723898 121.30988 -389.62367 0 90600 -389.62386 -389.62386 -2.605788 -0.33239294 -5.0248353 -2.4601358 -389.62386 0 90700 -389.62386 -389.62386 -0.0038247648 0.048248538 -0.053745942 -0.0059768908 -389.62386 0 90800 -389.62386 -389.62386 -0.0042339678 0.083917743 -0.041229178 -0.055390467 -389.62386 0 90900 -389.62386 -389.62386 0.017619939 0.016305436 0.017380281 0.0191741 -389.62386 0 91000 -389.62386 -389.62386 0.0053795619 0.0050130442 0.005350478 0.0057751635 -389.62386 0 91001 -389.62386 -389.62386 -0.00060171533 0.0048640439 -0.019324265 0.012655075 -389.62386 0 Loop time of 0.282694 on 1 procs for 479 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 = -389.623670099 -389.623860987 -389.623860987 Force two-norm initial, final = 0.161262 2.85772e-05 Force max component initial, final = 0.14607 2.32704e-05 Final line search alpha, max atom move = 1 2.32704e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23009 | 0.23009 | 0.23009 | 0.0 | 81.39 Neigh | 0.013158 | 0.013158 | 0.013158 | 0.0 | 4.65 Comm | 0.009836 | 0.009836 | 0.009836 | 0.0 | 3.48 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.13 Other | | 0.02917 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 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 : 91001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91001 -389.60892 -389.60892 59.094474 6.2289732 43.628834 127.42562 -389.60892 0 91100 -389.60913 -389.60913 -0.55620421 0.1243731 -0.20588786 -1.5870979 -389.60913 0 91200 -389.60913 -389.60913 -0.0069242933 -0.011944246 0.0071767938 -0.016005427 -389.60913 0 91284 -389.60913 -389.60913 -0.00030664368 -0.00026713282 -0.00036596369 -0.00028683453 -389.60913 0 Loop time of 0.171531 on 1 procs for 283 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 = -389.608915875 -389.609130134 -389.609130134 Force two-norm initial, final = 0.167595 1.77205e-06 Force max component initial, final = 0.153446 4.4073e-07 Final line search alpha, max atom move = 1 4.4073e-07 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13627 | 0.13627 | 0.13627 | 0.0 | 79.44 Neigh | 0.011347 | 0.011347 | 0.011347 | 0.0 | 6.62 Comm | 0.0062137 | 0.0062137 | 0.0062137 | 0.0 | 3.62 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.02 Modify | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.12 Other | | 0.01747 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 91284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91284 -389.58243 -389.58243 127.43205 84.705408 63.975259 233.61548 -389.58243 0 91300 -389.58299 -389.58299 -63.238311 -42.798435 -16.241224 -130.67527 -389.58299 0 91400 -389.58312 -389.58312 -3.1434952 -3.4649286 -2.438017 -3.52754 -389.58312 0 91500 -389.58312 -389.58312 0.020521079 0.053135935 0.058654601 -0.050227298 -389.58312 0 91600 -389.58312 -389.58312 0.054118913 0.057075062 0.026338078 0.078943598 -389.58312 0 91700 -389.58312 -389.58312 0.00023575343 0.00086123107 -0.0002132666 5.9295827e-05 -389.58312 0 91759 -389.58312 -389.58312 5.3779656e-06 4.9432892e-06 5.2312094e-06 5.9593982e-06 -389.58312 0 Loop time of 0.283533 on 1 procs for 475 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 = -389.582431296 -389.583117393 -389.583117393 Force two-norm initial, final = 0.317686 1.16984e-08 Force max component initial, final = 0.281342 7.17654e-09 Final line search alpha, max atom move = 1 7.17654e-09 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22665 | 0.22665 | 0.22665 | 0.0 | 79.94 Neigh | 0.018443 | 0.018443 | 0.018443 | 0.0 | 6.50 Comm | 0.01004 | 0.01004 | 0.01004 | 0.0 | 3.54 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.13 Other | | 0.02795 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 57 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91759 -389.55054 -389.55054 202.02972 208.75478 79.68429 317.65009 -389.55054 0 91800 -389.5517 -389.5517 29.318871 61.499906 4.1283161 22.328391 -389.5517 0 91900 -389.55179 -389.55179 -5.2816585 -5.8549205 -5.6689429 -4.3211122 -389.55179 0 92000 -389.55179 -389.55179 0.53723287 0.61439956 0.19733258 0.79996647 -389.55179 0 92100 -389.55179 -389.55179 0.024252993 0.035345994 -0.0092664701 0.046679457 -389.55179 0 92200 -389.55179 -389.55179 0.046274399 0.043234499 0.03663212 0.058956578 -389.55179 0 92269 -389.55179 -389.55179 -0.018492974 -0.068020928 -0.0065603449 0.019102352 -389.55179 0 Loop time of 0.303444 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 = -389.550535758 -389.55178735 -389.55178735 Force two-norm initial, final = 0.477695 8.65389e-05 Force max component initial, final = 0.38261 8.19407e-05 Final line search alpha, max atom move = 1 8.19407e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24787 | 0.24787 | 0.24787 | 0.0 | 81.69 Neigh | 0.013539 | 0.013539 | 0.013539 | 0.0 | 4.46 Comm | 0.010655 | 0.010655 | 0.010655 | 0.0 | 3.51 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.03 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.13 Other | | 0.03089 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92269 -389.52057 -389.52057 291.63278 392.21557 93.778606 388.90417 -389.52057 0 92300 -389.52229 -389.52229 -84.415194 -82.198193 -85.864774 -85.182616 -389.52229 0 92400 -389.52249 -389.52249 -1.0594907 2.4167285 2.1091443 -7.704345 -389.52249 0 92500 -389.52249 -389.52249 -0.1048516 0.71428341 -0.22097062 -0.8078676 -389.52249 0 92600 -389.52249 -389.52249 0.025467927 0.085607712 -0.16266065 0.15345672 -389.52249 0 92700 -389.52249 -389.52249 0.012166078 0.01342988 0.011239957 0.011828397 -389.52249 0 92800 -389.52249 -389.52249 1.9968659e-05 1.9417291e-05 2.2732577e-05 1.7756111e-05 -389.52249 0 92900 -389.52249 -389.52249 -4.5278994e-10 -4.2669663e-09 1.3829351e-09 1.5256613e-09 -389.52249 0 92924 -389.52249 -389.52249 -2.9985317e-09 -3.5346908e-09 -2.6164237e-08 2.0703333e-08 -389.52249 0 Loop time of 0.400024 on 1 procs for 655 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.520565094 -389.522493718 -389.522493718 Force two-norm initial, final = 0.684483 4.11346e-11 Force max component initial, final = 0.472557 3.15459e-11 Final line search alpha, max atom move = 1 3.15459e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32621 | 0.32621 | 0.32621 | 0.0 | 81.55 Neigh | 0.018117 | 0.018117 | 0.018117 | 0.0 | 4.53 Comm | 0.01383 | 0.01383 | 0.01383 | 0.0 | 3.46 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.15 Other | | 0.04115 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 92924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92924 -389.5003 -389.5003 360.44381 548.59548 97.988432 434.74751 -389.5003 0 93000 -389.50272 -389.50272 7.3835354 3.9164245 -2.2069349 20.441117 -389.50272 0 93100 -389.50276 -389.50276 -1.5355427 -3.7274058 0.33188421 -1.2111063 -389.50276 0 93200 -389.50276 -389.50276 -0.052267589 -0.038410963 -0.10747362 -0.010918186 -389.50276 0 93300 -389.50276 -389.50276 -0.10539055 -0.048713378 -0.14271573 -0.12474253 -389.50276 0 93400 -389.50276 -389.50276 0.00030776008 -3.3352976e-05 0.00013665744 0.00081997578 -389.50276 0 93416 -389.50276 -389.50276 0.00019929304 0.00016636081 0.00048728593 -5.576762e-05 -389.50276 0 Loop time of 0.301491 on 1 procs for 492 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 = -389.500298379 -389.502762541 -389.502762541 Force two-norm initial, final = 0.860131 6.46752e-07 Force max component initial, final = 0.661253 5.87903e-07 Final line search alpha, max atom move = 1 5.87903e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23559 | 0.23559 | 0.23559 | 0.0 | 78.14 Neigh | 0.025501 | 0.025501 | 0.025501 | 0.0 | 8.46 Comm | 0.010937 | 0.010937 | 0.010937 | 0.0 | 3.63 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.12 Other | | 0.02903 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 93416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93416 -389.491 -389.491 274.9864 367.1117 66.361155 391.48635 -389.491 0 93500 -389.49268 -389.49268 23.218796 39.024457 10.800544 19.831388 -389.49268 0 93600 -389.49273 -389.49273 -0.038462934 0.034738047 0.27538216 -0.42550901 -389.49273 0 93700 -389.49273 -389.49273 -0.52216081 -0.62592297 -0.47287186 -0.46768759 -389.49273 0 93800 -389.49273 -389.49273 0.035915204 0.035478251 0.037747964 0.034519398 -389.49273 0 93816 -389.49273 -389.49273 -0.021031856 -0.021439057 -0.020031063 -0.021625449 -389.49273 0 Loop time of 0.250176 on 1 procs for 400 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 = -389.491001214 -389.49273129 -389.49273129 Force two-norm initial, final = 0.658164 5.21795e-05 Force max component initial, final = 0.472143 2.6081e-05 Final line search alpha, max atom move = 1 2.6081e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20128 | 0.20128 | 0.20128 | 0.0 | 80.45 Neigh | 0.013786 | 0.013786 | 0.013786 | 0.0 | 5.51 Comm | 0.008956 | 0.008956 | 0.008956 | 0.0 | 3.58 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.13 Other | | 0.02577 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14595 ave 14595 max 14595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14595 Ave neighs/atom = 125.819 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 : 93816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93816 -389.48292 -389.48292 147.14245 65.71332 39.006546 336.70749 -389.48292 0 93900 -389.48395 -389.48395 -2.693603 -2.9435521 -3.1654852 -1.9717717 -389.48395 0 94000 -389.48401 -389.48401 1.6908412 1.5728921 1.353169 2.1464626 -389.48401 0 94100 -389.48401 -389.48401 0.21897063 0.22455346 0.27082794 0.1615305 -389.48401 0 94200 -389.48401 -389.48401 0.011557518 0.018565467 0.017343581 -0.0012364939 -389.48401 0 94300 -389.48401 -389.48401 0.028886773 -0.001226733 0.060998139 0.026888913 -389.48401 0 94400 -389.48401 -389.48401 0.015442918 -0.038449598 0.048115996 0.036662357 -389.48401 0 94500 -389.48401 -389.48401 0.066615256 0.078923883 0.053082545 0.067839339 -389.48401 0 94600 -389.48401 -389.48401 -0.00019007077 -0.00021994551 -0.00020639719 -0.00014386963 -389.48401 0 94700 -389.48401 -389.48401 -2.7308595e-07 -1.8096148e-06 -1.8148479e-06 2.8052048e-06 -389.48401 0 94707 -389.48401 -389.48401 1.8104553e-06 2.6665687e-06 2.3854223e-06 3.7937494e-07 -389.48401 0 Loop time of 0.561398 on 1 procs for 891 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 = -389.48291652 -389.484010586 -389.484010586 Force two-norm initial, final = 0.420052 4.77537e-09 Force max component initial, final = 0.406258 3.21857e-09 Final line search alpha, max atom move = 1 3.21857e-09 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43642 | 0.43642 | 0.43642 | 0.0 | 77.74 Neigh | 0.047766 | 0.047766 | 0.047766 | 0.0 | 8.51 Comm | 0.020773 | 0.020773 | 0.020773 | 0.0 | 3.70 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.14 Other | | 0.05548 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14611 ave 14611 max 14611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14611 Ave neighs/atom = 125.957 Neighbor list builds = 135 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 : 94707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94707 -389.47147 -389.47147 141.88957 18.571413 36.824151 370.27315 -389.47147 0 94800 -389.47293 -389.47293 -0.086458304 0.84056291 2.5956903 -3.6956282 -389.47293 0 94900 -389.47294 -389.47294 0.91420873 1.5697891 0.79648146 0.37635563 -389.47294 0 95000 -389.47295 -389.47295 0.64632671 0.4545981 1.3374039 0.14697812 -389.47295 0 95100 -389.47295 -389.47295 0.075253652 0.13189336 -0.29598513 0.38985273 -389.47295 0 95200 -389.47295 -389.47295 0.24102911 -0.017513492 0.4421842 0.29841663 -389.47295 0 95300 -389.47295 -389.47295 0.10914509 0.20464151 0.046291795 0.076501968 -389.47295 0 95400 -389.47295 -389.47295 0.034570749 -0.06489551 0.15932893 0.0092788319 -389.47295 0 95436 -389.47295 -389.47295 0.015611609 0.019911136 0.0079849614 0.018938729 -389.47295 0 Loop time of 0.452083 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 = -389.471468202 -389.4729465 -389.4729465 Force two-norm initial, final = 0.452249 5.43422e-05 Force max component initial, final = 0.446888 2.40447e-05 Final line search alpha, max atom move = 1 2.40447e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35671 | 0.35671 | 0.35671 | 0.0 | 78.90 Neigh | 0.033869 | 0.033869 | 0.033869 | 0.0 | 7.49 Comm | 0.016354 | 0.016354 | 0.016354 | 0.0 | 3.62 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.14 Other | | 0.0444 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14583 ave 14583 max 14583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14583 Ave neighs/atom = 125.716 Neighbor list builds = 102 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 : 95436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95436 -389.45954 -389.45954 173.93903 38.922578 42.046174 440.84833 -389.45954 0 95500 -389.46186 -389.46186 -4.5890457 -6.6410085 -3.5776895 -3.548439 -389.46186 0 95600 -389.46233 -389.46233 0.020766676 -0.34100593 0.85181633 -0.44851037 -389.46233 0 95700 -389.46233 -389.46233 -0.50750731 -0.5442299 -0.54373938 -0.43455264 -389.46233 0 95800 -389.46233 -389.46233 -0.18323086 -0.23673929 -0.15624436 -0.15670893 -389.46233 0 95880 -389.46233 -389.46233 -0.010590656 -0.025604228 -0.0071741239 0.001006385 -389.46233 0 Loop time of 0.294798 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 = -389.459538538 -389.462334352 -389.462334352 Force two-norm initial, final = 0.539342 3.2807e-05 Force max component initial, final = 0.532269 3.09428e-05 Final line search alpha, max atom move = 1 3.09428e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22106 | 0.22106 | 0.22106 | 0.0 | 74.99 Neigh | 0.034143 | 0.034143 | 0.034143 | 0.0 | 11.58 Comm | 0.011131 | 0.011131 | 0.011131 | 0.0 | 3.78 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.12 Other | | 0.02804 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14553 ave 14553 max 14553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14553 Ave neighs/atom = 125.457 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 : 95880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95880 -389.45176 -389.45176 170.96693 37.980631 40.685438 434.23471 -389.45176 0 95900 -389.45314 -389.45314 -11.864098 -18.46588 12.014612 -29.141027 -389.45314 0 96000 -389.45412 -389.45412 6.4901783 3.2411252 11.837695 4.3917149 -389.45412 0 96100 -389.45416 -389.45416 0.7043257 1.5718665 1.2016643 -0.66055368 -389.45416 0 96200 -389.45416 -389.45416 0.20293475 -0.14130424 0.4841183 0.26599019 -389.45416 0 96300 -389.45416 -389.45416 0.11529322 0.16362666 0.10304428 0.079208715 -389.45416 0 96400 -389.45416 -389.45416 0.10700555 0.13231591 0.079058522 0.10964223 -389.45416 0 96500 -389.45416 -389.45416 0.0031963053 -0.064797651 0.0079656222 0.066420945 -389.45416 0 96600 -389.45416 -389.45416 -0.00017521116 -0.00077730177 0.0018766977 -0.0016250294 -389.45416 0 96649 -389.45416 -389.45416 -0.00066682508 0.00017855907 -0.0013407435 -0.00083829084 -389.45416 0 Loop time of 0.488129 on 1 procs for 769 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.451758361 -389.454159874 -389.454159874 Force two-norm initial, final = 0.531224 4.90362e-06 Force max component initial, final = 0.524629 1.62126e-06 Final line search alpha, max atom move = 1 1.62126e-06 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38495 | 0.38495 | 0.38495 | 0.0 | 78.86 Neigh | 0.036418 | 0.036418 | 0.036418 | 0.0 | 7.46 Comm | 0.017625 | 0.017625 | 0.017625 | 0.0 | 3.61 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.13 Other | | 0.04835 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14513 ave 14513 max 14513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14513 Ave neighs/atom = 125.112 Neighbor list builds = 112 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 : 96649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96649 -389.44508 -389.44508 8.2471863 -150.88416 12.028364 163.59735 -389.44508 0 96700 -389.44529 -389.44529 -10.297681 -8.4429897 -11.325034 -11.125019 -389.44529 0 96800 -389.44531 -389.44531 0.55670116 1.3316825 0.5527299 -0.21430889 -389.44531 0 96900 -389.44531 -389.44531 0.066532088 -0.070306777 0.00088558871 0.26901745 -389.44531 0 97000 -389.44531 -389.44531 0.070999462 0.073391236 0.072573856 0.067033295 -389.44531 0 97100 -389.44531 -389.44531 -0.00019313751 0.0028725175 -0.005529755 0.002077825 -389.44531 0 97150 -389.44531 -389.44531 -6.9507822e-05 -6.0899354e-05 -6.2499831e-05 -8.512428e-05 -389.44531 0 Loop time of 0.303707 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 = -389.44508031 -389.445312732 -389.445312732 Force two-norm initial, final = 0.270629 4.28913e-07 Force max component initial, final = 0.197763 1.02873e-07 Final line search alpha, max atom move = 1 1.02873e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24831 | 0.24831 | 0.24831 | 0.0 | 81.76 Neigh | 0.013549 | 0.013549 | 0.013549 | 0.0 | 4.46 Comm | 0.010475 | 0.010475 | 0.010475 | 0.0 | 3.45 Output | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.02 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.14 Other | | 0.03089 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14521 ave 14521 max 14521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14521 Ave neighs/atom = 125.181 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 : 97150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97150 -389.43944 -389.43944 -174.66552 -438.11621 -20.445788 -65.434556 -389.43944 0 97200 -389.44001 -389.44001 -2.5182107 3.2169624 -2.0563004 -8.7152939 -389.44001 0 97300 -389.44002 -389.44002 0.28762627 0.31691901 0.30804781 0.23791199 -389.44002 0 97400 -389.44002 -389.44002 -0.077248932 -0.072272565 -0.082054887 -0.077419345 -389.44002 0 97476 -389.44002 -389.44002 0.0006016814 0.0024750258 0.0022023977 -0.0028723793 -389.44002 0 Loop time of 0.188804 on 1 procs for 326 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 = -389.439439729 -389.44001934 -389.44001934 Force two-norm initial, final = 0.539022 6.85736e-06 Force max component initial, final = 0.529644 3.47127e-06 Final line search alpha, max atom move = 1 3.47127e-06 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1563 | 0.1563 | 0.1563 | 0.0 | 82.79 Neigh | 0.0066113 | 0.0066113 | 0.0066113 | 0.0 | 3.50 Comm | 0.0064583 | 0.0064583 | 0.0064583 | 0.0 | 3.42 Output | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.02 Modify | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.14 Other | | 0.01912 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 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 : 97476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97476 -389.44283 -389.44283 -241.49046 -506.31107 -34.910209 -183.25011 -389.44283 0 97500 -389.44384 -389.44384 4.6290996 3.6531786 3.6707478 6.5633724 -389.44384 0 97600 -389.44391 -389.44391 8.7585457 7.2629473 8.656005 10.356685 -389.44391 0 97700 -389.44392 -389.44392 1.6533965 -0.93752497 3.1823731 2.7153413 -389.44392 0 97800 -389.44392 -389.44392 1.3943516 0.16642943 1.2381978 2.7784277 -389.44392 0 97900 -389.44392 -389.44392 -0.21960061 0.40701279 -0.30242427 -0.76339036 -389.44392 0 98000 -389.44392 -389.44392 -0.04818106 -0.062675711 -0.02034264 -0.061524829 -389.44392 0 98100 -389.44392 -389.44392 -0.0025472273 0.0037681635 -0.0056687153 -0.0057411301 -389.44392 0 98200 -389.44392 -389.44392 -0.0042562383 -0.016133676 -0.001138867 0.0045038275 -389.44392 0 98217 -389.44392 -389.44392 0.00027294603 0.00013767743 0.00039950157 0.00028165909 -389.44392 0 Loop time of 0.428133 on 1 procs for 741 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442834359 -389.443920829 -389.443920829 Force two-norm initial, final = 0.656344 8.80919e-07 Force max component initial, final = 0.61191 4.82508e-07 Final line search alpha, max atom move = 1 4.82508e-07 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35359 | 0.35359 | 0.35359 | 0.0 | 82.59 Neigh | 0.016345 | 0.016345 | 0.016345 | 0.0 | 3.82 Comm | 0.014647 | 0.014647 | 0.014647 | 0.0 | 3.42 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.14 Other | | 0.04285 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 Neighbor list builds = 48 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 : 98217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98217 -389.45327 -389.45327 -181.38556 -343.40114 -18.722712 -182.03284 -389.45327 0 98300 -389.45401 -389.45401 -0.61624071 -0.80064807 -0.68559895 -0.36247511 -389.45401 0 98400 -389.45402 -389.45402 -0.71040884 -1.3030208 -0.54610096 -0.28210473 -389.45402 0 98500 -389.45402 -389.45402 0.42112755 0.0096393213 0.6878283 0.56591503 -389.45402 0 98600 -389.45402 -389.45402 -0.066522913 -0.067154724 -0.064730817 -0.067683198 -389.45402 0 98700 -389.45402 -389.45402 -7.9058968e-05 -0.0043119127 0.0014351373 0.0026395985 -389.45402 0 98765 -389.45402 -389.45402 -0.0011049416 -0.0010836136 -0.0011817681 -0.001049443 -389.45402 0 Loop time of 0.321732 on 1 procs for 548 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 = -389.453274945 -389.454020984 -389.454020984 Force two-norm initial, final = 0.474295 2.32084e-06 Force max component initial, final = 0.414865 1.42701e-06 Final line search alpha, max atom move = 1 1.42701e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26207 | 0.26207 | 0.26207 | 0.0 | 81.46 Neigh | 0.015135 | 0.015135 | 0.015135 | 0.0 | 4.70 Comm | 0.011293 | 0.011293 | 0.011293 | 0.0 | 3.51 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.14 Other | | 0.03272 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14545 ave 14545 max 14545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14545 Ave neighs/atom = 125.388 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 : 98765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98765 -389.46401 -389.46401 -106.30424 -189.62696 4.5086738 -133.79443 -389.46401 0 98800 -389.46435 -389.46435 8.5520776 5.2418672 10.020616 10.393749 -389.46435 0 98900 -389.46436 -389.46436 -0.088899045 0.14761977 -0.586363 0.17204609 -389.46436 0 99000 -389.46436 -389.46436 -0.02415118 -0.0062693667 -0.073633917 0.0074497442 -389.46436 0 99100 -389.46436 -389.46436 -0.050657975 -0.044309296 -0.055232859 -0.052431769 -389.46436 0 99200 -389.46436 -389.46436 0.00092209827 0.0014984387 0.0012045952 6.3260895e-05 -389.46436 0 99208 -389.46436 -389.46436 -0.0049033298 -0.0049799954 -0.0044668162 -0.0052631778 -389.46436 0 Loop time of 0.264957 on 1 procs for 443 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 = -389.464012246 -389.46436293 -389.46436293 Force two-norm initial, final = 0.28373 1.03412e-05 Force max component initial, final = 0.229026 6.35637e-06 Final line search alpha, max atom move = 1 6.35637e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21887 | 0.21887 | 0.21887 | 0.0 | 82.61 Neigh | 0.0088348 | 0.0088348 | 0.0088348 | 0.0 | 3.33 Comm | 0.0091593 | 0.0091593 | 0.0091593 | 0.0 | 3.46 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.14 Other | | 0.02764 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14545 ave 14545 max 14545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14545 Ave neighs/atom = 125.388 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 : 99208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99208 -389.47043 -389.47043 -39.262234 -83.418186 29.869028 -64.237543 -389.47043 0 99300 -389.47051 -389.47051 -0.31275508 1.1607264 -3.1085689 1.0095773 -389.47051 0 99400 -389.47051 -389.47051 0.0041586444 0.014457809 -0.0024967086 0.00051483315 -389.47051 0 99500 -389.47051 -389.47051 0.00015365873 -9.2935381e-05 0.00025604254 0.00029786901 -389.47051 0 99571 -389.47051 -389.47051 -1.8723825e-06 -2.4971071e-06 -2.7771013e-06 -3.4293904e-07 -389.47051 0 Loop time of 0.215595 on 1 procs for 363 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 = -389.470429605 -389.470511602 -389.470511602 Force two-norm initial, final = 0.133818 1.44832e-08 Force max component initial, final = 0.100734 3.35303e-09 Final line search alpha, max atom move = 1 3.35303e-09 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17435 | 0.17435 | 0.17435 | 0.0 | 80.87 Neigh | 0.011603 | 0.011603 | 0.011603 | 0.0 | 5.38 Comm | 0.0076714 | 0.0076714 | 0.0076714 | 0.0 | 3.56 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.02 Modify | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.12 Other | | 0.02166 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14561 ave 14561 max 14561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14561 Ave neighs/atom = 125.526 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 : 99571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99571 -389.46984 -389.46984 23.052819 -7.2343572 59.623631 16.769183 -389.46984 0 99600 -389.46985 -389.46985 -0.12192729 -0.17251127 -0.1555316 -0.037739011 -389.46985 0 99700 -389.46985 -389.46985 -0.007444855 -0.081297265 -0.022335746 0.081298447 -389.46985 0 99800 -389.46985 -389.46985 -0.45359588 -0.57122069 -0.47217104 -0.31739591 -389.46985 0 99900 -389.46985 -389.46985 -0.009325468 -0.0015233722 -0.0037927782 -0.022660254 -389.46985 0 99962 -389.46985 -389.46985 -0.0061098108 -0.0047288753 -0.0077967158 -0.0058038412 -389.46985 0 Loop time of 0.233913 on 1 procs for 391 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 = -389.469840825 -389.46984849 -389.46984849 Force two-norm initial, final = 0.0754901 1.38471e-05 Force max component initial, final = 0.0719955 9.41416e-06 Final line search alpha, max atom move = 1 9.41416e-06 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20069 | 0.20069 | 0.20069 | 0.0 | 85.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077634 | 0.0077634 | 0.0077634 | 0.0 | 3.32 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.14 Other | | 0.02508 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 99962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99962 -389.46131 -389.46131 88.403518 58.768623 97.447872 108.99406 -389.46131 0 100000 -389.46153 -389.46153 7.1996208 20.440495 4.9571785 -3.7988114 -389.46153 0 100100 -389.46153 -389.46153 1.0255933 0.19427646 2.2490641 0.63343932 -389.46153 0 100200 -389.46154 -389.46154 0.34784691 0.58975954 -0.210237 0.66401818 -389.46154 0 100300 -389.46154 -389.46154 0.26389438 0.32358269 0.38383314 0.084267302 -389.46154 0 100400 -389.46154 -389.46154 -0.13936698 -0.17048504 -0.11744931 -0.13016658 -389.46154 0 100500 -389.46154 -389.46154 -0.00023543884 -0.00015218555 -0.00039099538 -0.00016313558 -389.46154 0 100600 -389.46154 -389.46154 -4.692308e-08 4.1235886e-08 -3.4940745e-07 1.6740233e-07 -389.46154 0 100700 -389.46154 -389.46154 -4.9467716e-08 1.4464435e-07 -1.0031101e-07 -1.9273648e-07 -389.46154 0 100770 -389.46154 -389.46154 -1.2544465e-08 -2.8498943e-08 -7.0363568e-09 -2.0980957e-09 -389.46154 0 Loop time of 0.471756 on 1 procs for 808 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.461314721 -389.46153641 -389.46153641 Force two-norm initial, final = 0.193646 6.01523e-11 Force max component initial, final = 0.131615 3.44188e-11 Final line search alpha, max atom move = 1 3.44188e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39911 | 0.39911 | 0.39911 | 0.0 | 84.60 Neigh | 0.0063841 | 0.0063841 | 0.0063841 | 0.0 | 1.35 Comm | 0.01572 | 0.01572 | 0.01572 | 0.0 | 3.33 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.15 Other | | 0.04972 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 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 : 100770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100770 -389.44606 -389.44606 150.80048 124.92465 144.66763 182.80917 -389.44606 0 100800 -389.44675 -389.44675 -18.325666 -58.751318 -10.521481 14.2958 -389.44675 0 100900 -389.44682 -389.44682 6.7819068 10.154475 6.0497756 4.1414702 -389.44682 0 101000 -389.44682 -389.44682 -0.18344706 -0.35207742 -0.03648556 -0.16177819 -389.44682 0 101100 -389.44682 -389.44682 -0.010389564 -0.024281891 0.0050674986 -0.011954299 -389.44682 0 101200 -389.44682 -389.44682 -0.00043906458 -0.00042358264 -0.00051163563 -0.00038197545 -389.44682 0 101300 -389.44682 -389.44682 7.8952139e-08 -3.3700572e-11 6.4983593e-07 -4.1294581e-07 -389.44682 0 101400 -389.44682 -389.44682 4.956956e-08 6.5544524e-08 4.6685822e-08 3.6478334e-08 -389.44682 0 101500 -389.44682 -389.44682 1.0588923e-08 5.6621815e-09 2.4657239e-08 1.4473497e-09 -389.44682 0 101524 -389.44682 -389.44682 8.1343672e-09 2.0424343e-08 4.5947316e-09 -6.1597317e-10 -389.44682 0 Loop time of 0.468911 on 1 procs for 754 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 = -389.446064673 -389.446817911 -389.446817911 Force two-norm initial, final = 0.326404 2.60782e-11 Force max component initial, final = 0.220779 2.46724e-11 Final line search alpha, max atom move = 1 2.46724e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39219 | 0.39219 | 0.39219 | 0.0 | 83.64 Neigh | 0.010816 | 0.010816 | 0.010816 | 0.0 | 2.31 Comm | 0.015797 | 0.015797 | 0.015797 | 0.0 | 3.37 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.14 Other | | 0.04936 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 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 : 101524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101524 -389.42768 -389.42768 204.99833 196.97326 197.62236 220.39936 -389.42768 0 101600 -389.42912 -389.42912 -1.807152 -1.5359579 -1.7905999 -2.0948983 -389.42912 0 101700 -389.42915 -389.42915 -1.0173555 -1.4393873 0.81367774 -2.4263569 -389.42915 0 101800 -389.42915 -389.42915 0.043483225 0.058925882 0.022945074 0.048578719 -389.42915 0 101900 -389.42915 -389.42915 -0.0016420133 -0.0010280607 -0.050784572 0.046886593 -389.42915 0 102000 -389.42915 -389.42915 0.00049829365 0.00054848288 0.000325088 0.00062131007 -389.42915 0 102100 -389.42915 -389.42915 2.021972e-06 2.2511038e-06 1.8903245e-06 1.9244878e-06 -389.42915 0 102200 -389.42915 -389.42915 1.3186956e-08 1.5849456e-08 1.1903594e-08 1.1807819e-08 -389.42915 0 102235 -389.42915 -389.42915 2.841429e-09 3.7024579e-09 4.0643638e-09 7.5746534e-10 -389.42915 0 Loop time of 0.447848 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.427683891 -389.429154698 -389.429154698 Force two-norm initial, final = 0.439863 8.55515e-12 Force max component initial, final = 0.266244 4.91108e-12 Final line search alpha, max atom move = 1 4.91108e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37086 | 0.37086 | 0.37086 | 0.0 | 82.81 Neigh | 0.013934 | 0.013934 | 0.013934 | 0.0 | 3.11 Comm | 0.015387 | 0.015387 | 0.015387 | 0.0 | 3.44 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.13 Other | | 0.04697 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 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 : 102235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102235 -389.41073 -389.41073 238.41282 246.65184 229.93478 238.65185 -389.41073 0 102300 -389.41271 -389.41271 12.408005 -3.7771584 34.283453 6.7177217 -389.41271 0 102400 -389.41276 -389.41276 6.3103946 10.093897 9.67038 -0.83309271 -389.41276 0 102500 -389.41277 -389.41277 2.2011054 3.6493189 2.9106178 0.043379437 -389.41277 0 102600 -389.41279 -389.41279 -0.17383219 -0.71802525 0.35112091 -0.15459222 -389.41279 0 102700 -389.41279 -389.41279 0.011310712 0.063318523 -0.0095745472 -0.019811839 -389.41279 0 102770 -389.41279 -389.41279 0.025076312 -0.01140753 0.041132266 0.045504199 -389.41279 0 Loop time of 0.326106 on 1 procs for 535 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 = -389.410728228 -389.412792163 -389.412792163 Force two-norm initial, final = 0.511876 8.80829e-05 Force max component initial, final = 0.298068 5.50018e-05 Final line search alpha, max atom move = 1 5.50018e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26526 | 0.26526 | 0.26526 | 0.0 | 81.34 Neigh | 0.016508 | 0.016508 | 0.016508 | 0.0 | 5.06 Comm | 0.0113 | 0.0113 | 0.0113 | 0.0 | 3.47 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.13 Other | | 0.03254 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 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 : 102770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102770 -389.39693 -389.39693 206.79392 202.16085 200.52906 217.69184 -389.39693 0 102800 -389.39872 -389.39872 -43.515448 -21.443766 -70.027038 -39.07554 -389.39872 0 102900 -389.39888 -389.39888 2.8812523 0.056361953 6.3492765 2.2381184 -389.39888 0 103000 -389.39888 -389.39888 -0.21556786 0.20840627 -0.62782613 -0.22728371 -389.39888 0 103100 -389.39888 -389.39888 0.014744016 0.016505086 0.01412488 0.013602082 -389.39888 0 103200 -389.39888 -389.39888 0.0016045489 0.0045437736 0.0055876846 -0.0053178116 -389.39888 0 103210 -389.39888 -389.39888 0.0018573597 0.00067278871 0.0020418229 0.0028574676 -389.39888 0 Loop time of 0.282581 on 1 procs for 440 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 = -389.396925858 -389.398880688 -389.398880688 Force two-norm initial, final = 0.447565 4.85911e-06 Force max component initial, final = 0.263192 3.45526e-06 Final line search alpha, max atom move = 1 3.45526e-06 Iterations, force evaluations = 440 879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22174 | 0.22174 | 0.22174 | 0.0 | 78.47 Neigh | 0.022254 | 0.022254 | 0.022254 | 0.0 | 7.88 Comm | 0.010169 | 0.010169 | 0.010169 | 0.0 | 3.60 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.13 Other | | 0.02797 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14508 ave 14508 max 14508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14508 Ave neighs/atom = 125.069 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 : 103210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103210 -389.3852 -389.3852 201.09744 192.42913 200.28087 210.58232 -389.3852 0 103300 -389.38713 -389.38713 -0.55745107 0.023549475 -7.7846395 6.0887368 -389.38713 0 103400 -389.38716 -389.38716 0.61206316 0.77117245 0.29842922 0.76658782 -389.38716 0 103500 -389.38716 -389.38716 0.15360089 0.13572833 0.22118753 0.1038868 -389.38716 0 103600 -389.38716 -389.38716 -0.0035377803 -0.01007698 0.0049702139 -0.0055065748 -389.38716 0 103660 -389.38716 -389.38716 0.013724376 0.009390019 0.025464416 0.0063186922 -389.38716 0 Loop time of 0.307949 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 = -389.38519858 -389.387161534 -389.387161534 Force two-norm initial, final = 0.436346 3.4908e-05 Force max component initial, final = 0.254706 3.08099e-05 Final line search alpha, max atom move = 1 3.08099e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23466 | 0.23466 | 0.23466 | 0.0 | 76.20 Neigh | 0.031111 | 0.031111 | 0.031111 | 0.0 | 10.10 Comm | 0.011422 | 0.011422 | 0.011422 | 0.0 | 3.71 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.12 Other | | 0.03032 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14508 ave 14508 max 14508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14508 Ave neighs/atom = 125.069 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 : 103660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103660 -389.37496 -389.37496 133.30756 83.054635 157.59903 159.269 -389.37496 0 103700 -389.37617 -389.37617 5.2662469 12.085769 1.4382833 2.2746881 -389.37617 0 103800 -389.37629 -389.37629 -2.6897628 -3.2089039 -2.3441172 -2.5162672 -389.37629 0 103900 -389.37629 -389.37629 -1.0799199 -1.1917725 -0.23921092 -1.8087764 -389.37629 0 104000 -389.37629 -389.37629 0.036126348 0.3958557 -0.33381308 0.046336423 -389.37629 0 104100 -389.37629 -389.37629 0.01685689 0.1119392 -0.049668996 -0.011699536 -389.37629 0 104185 -389.37629 -389.37629 -0.017079598 -0.016259944 -0.020156375 -0.014822475 -389.37629 0 Loop time of 0.33839 on 1 procs for 525 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 = -389.374963733 -389.376289791 -389.376289791 Force two-norm initial, final = 0.304602 3.63119e-05 Force max component initial, final = 0.192724 2.43951e-05 Final line search alpha, max atom move = 1 2.43951e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26553 | 0.26553 | 0.26553 | 0.0 | 78.47 Neigh | 0.026635 | 0.026635 | 0.026635 | 0.0 | 7.87 Comm | 0.012288 | 0.012288 | 0.012288 | 0.0 | 3.63 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.13 Other | | 0.03343 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 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 : 104185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104185 -389.36209 -389.36209 94.235885 30.634891 128.62479 123.44797 -389.36209 0 104200 -389.36296 -389.36296 -5.1569669 -44.914963 31.26377 -1.8197081 -389.36296 0 104300 -389.3631 -389.3631 -2.7613453 -4.6331421 -0.51054044 -3.1403532 -389.3631 0 104400 -389.3631 -389.3631 -0.092665754 -0.055525195 -0.1487663 -0.073705766 -389.3631 0 104500 -389.3631 -389.3631 -0.066720964 -0.18014321 0.049230165 -0.069249846 -389.3631 0 104600 -389.3631 -389.3631 -0.028978168 -0.034398607 -0.0073328125 -0.045203085 -389.3631 0 104700 -389.3631 -389.3631 0.00025339435 0.00026665825 0.00024185999 0.00025166483 -389.3631 0 104774 -389.3631 -389.3631 1.9199058e-05 2.9195879e-05 -2.2106969e-06 3.0611993e-05 -389.3631 0 Loop time of 0.359526 on 1 procs for 589 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.362094265 -389.36310337 -389.36310337 Force two-norm initial, final = 0.234943 5.13147e-08 Force max component initial, final = 0.155692 3.70534e-08 Final line search alpha, max atom move = 1 3.70534e-08 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29441 | 0.29441 | 0.29441 | 0.0 | 81.89 Neigh | 0.015298 | 0.015298 | 0.015298 | 0.0 | 4.26 Comm | 0.01239 | 0.01239 | 0.01239 | 0.0 | 3.45 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.14 Other | | 0.03683 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 104774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104774 -389.34715 -389.34715 86.566772 48.356377 104.43071 106.91323 -389.34715 0 104800 -389.34791 -389.34791 0.68815298 -4.9929311 3.5926132 3.4647768 -389.34791 0 104900 -389.34802 -389.34802 5.2124721 6.2890327 3.997234 5.3511497 -389.34802 0 105000 -389.34802 -389.34802 -0.23897568 -0.11260222 -0.32405114 -0.28027367 -389.34802 0 105100 -389.34802 -389.34802 -0.22366381 -0.2379794 -0.23549901 -0.19751302 -389.34802 0 105200 -389.34802 -389.34802 -0.008454513 -0.023787012 0.0030164744 -0.0045930018 -389.34802 0 105300 -389.34802 -389.34802 -0.00044192029 0.0039014891 -0.0035115144 -0.0017157355 -389.34802 0 105324 -389.34802 -389.34802 -5.0646859e-05 0.0010319525 -0.00088801659 -0.00029587646 -389.34802 0 Loop time of 0.328685 on 1 procs for 550 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 = -389.347148852 -389.348023777 -389.348023777 Force two-norm initial, final = 0.206244 1.68908e-06 Force max component initial, final = 0.129445 1.24983e-06 Final line search alpha, max atom move = 1 1.24983e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27277 | 0.27277 | 0.27277 | 0.0 | 82.99 Neigh | 0.010489 | 0.010489 | 0.010489 | 0.0 | 3.19 Comm | 0.011162 | 0.011162 | 0.011162 | 0.0 | 3.40 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.12 Other | | 0.03377 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 105324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105324 -389.33131 -389.33131 83.628268 81.609112 72.802556 96.473137 -389.33131 0 105400 -389.33206 -389.33206 23.796313 21.616149 31.514755 18.258034 -389.33206 0 105500 -389.33209 -389.33209 -0.68174811 -1.4308828 0.049699323 -0.66406088 -389.33209 0 105600 -389.33209 -389.33209 -0.21460444 -0.24068644 -0.25844929 -0.1446776 -389.33209 0 105700 -389.33209 -389.33209 -0.28111271 -0.46184886 -0.26084227 -0.12064701 -389.33209 0 105800 -389.33209 -389.33209 0.0007888997 0.0020005612 0.0040580601 -0.0036919222 -389.33209 0 105855 -389.33209 -389.33209 5.7717825e-05 0.00057080596 -0.00049077987 9.3127387e-05 -389.33209 0 Loop time of 0.32583 on 1 procs for 531 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 = -389.331309051 -389.332090058 -389.332090058 Force two-norm initial, final = 0.191261 1.41484e-06 Force max component initial, final = 0.116834 6.91468e-07 Final line search alpha, max atom move = 1 6.91468e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26282 | 0.26282 | 0.26282 | 0.0 | 80.66 Neigh | 0.019001 | 0.019001 | 0.019001 | 0.0 | 5.83 Comm | 0.011496 | 0.011496 | 0.011496 | 0.0 | 3.53 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.13 Other | | 0.03202 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105855 -389.31636 -389.31636 114.28415 150.01517 75.069126 117.76815 -389.31636 0 105900 -389.31723 -389.31723 -2.6832256 0.97076609 1.9246306 -10.945074 -389.31723 0 106000 -389.31735 -389.31735 -0.52057326 -4.298513 1.1619028 1.5748904 -389.31735 0 106100 -389.31735 -389.31735 0.019287618 0.55369395 -0.51069814 0.014867048 -389.31735 0 106200 -389.31735 -389.31735 -0.03144656 -0.033209526 -0.029591738 -0.031538416 -389.31735 0 106300 -389.31735 -389.31735 5.1523216e-07 -1.2312087e-06 2.5808499e-07 2.5188202e-06 -389.31735 0 106400 -389.31735 -389.31735 -4.2537921e-08 -4.7686991e-08 -4.6851114e-08 -3.3075659e-08 -389.31735 0 106458 -389.31735 -389.31735 -4.8030951e-09 -5.504021e-09 -2.5732605e-09 -6.3320038e-09 -389.31735 0 Loop time of 0.371479 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 = -389.316355827 -389.317348353 -389.317348353 Force two-norm initial, final = 0.258647 1.19536e-11 Force max component initial, final = 0.181724 7.66979e-12 Final line search alpha, max atom move = 1 7.66979e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30088 | 0.30088 | 0.30088 | 0.0 | 81.00 Neigh | 0.020224 | 0.020224 | 0.020224 | 0.0 | 5.44 Comm | 0.012915 | 0.012915 | 0.012915 | 0.0 | 3.48 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.14 Other | | 0.03685 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 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 : 106458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106458 -389.30611 -389.30611 182.67811 264.34149 96.282984 187.40985 -389.30611 0 106500 -389.30754 -389.30754 -71.622038 -65.404504 -61.305719 -88.155892 -389.30754 0 106600 -389.30811 -389.30811 0.4447833 0.043173823 0.4703873 0.82078877 -389.30811 0 106700 -389.30811 -389.30811 1.9501414 2.3522421 1.8970111 1.601171 -389.30811 0 106800 -389.30812 -389.30812 0.018511115 0.10207396 0.041552498 -0.088093117 -389.30812 0 106900 -389.30812 -389.30812 0.098302361 0.1088919 0.049023769 0.13699141 -389.30812 0 107000 -389.30812 -389.30812 -0.035864996 -0.03644876 -0.042099492 -0.029046736 -389.30812 0 107055 -389.30812 -389.30812 0.023020806 0.014884817 0.024499847 0.029677755 -389.30812 0 Loop time of 0.380927 on 1 procs for 597 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 = -389.306107459 -389.308115263 -389.308115263 Force two-norm initial, final = 0.416852 5.82712e-05 Force max component initial, final = 0.320343 3.59571e-05 Final line search alpha, max atom move = 1 3.59571e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29619 | 0.29619 | 0.29619 | 0.0 | 77.76 Neigh | 0.033639 | 0.033639 | 0.033639 | 0.0 | 8.83 Comm | 0.014009 | 0.014009 | 0.014009 | 0.0 | 3.68 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.12 Other | | 0.03654 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14382 Ave neighs/atom = 123.983 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 : 107055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107055 -389.30697 -389.30697 256.17115 353.80475 111.26666 303.44204 -389.30697 0 107100 -389.30939 -389.30939 -55.231714 -175.38409 -30.369825 40.058777 -389.30939 0 107200 -389.31056 -389.31056 -1.4881522 2.2443015 -3.0123625 -3.6963955 -389.31056 0 107300 -389.31061 -389.31061 0.22159354 -0.019833121 -0.65153651 1.3361502 -389.31061 0 107400 -389.31061 -389.31061 0.50981702 0.1643928 1.3030697 0.06198859 -389.31061 0 107500 -389.31061 -389.31061 0.026183537 0.031300646 0.025096472 0.022153495 -389.31061 0 107588 -389.31061 -389.31061 0.0018118988 0.0014563934 0.0023876438 0.0015916592 -389.31061 0 Loop time of 0.362194 on 1 procs for 533 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 = -389.306969566 -389.310612191 -389.310612191 Force two-norm initial, final = 0.586633 5.13305e-06 Force max component initial, final = 0.429072 2.89959e-06 Final line search alpha, max atom move = 1 2.89959e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27208 | 0.27208 | 0.27208 | 0.0 | 75.12 Neigh | 0.041781 | 0.041781 | 0.041781 | 0.0 | 11.54 Comm | 0.013601 | 0.013601 | 0.013601 | 0.0 | 3.76 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.13 Other | | 0.0342 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 126 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 : 107588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107588 -389.3185 -389.3185 138.71712 110.78494 72.773492 232.59292 -389.3185 0 107600 -389.31898 -389.31898 -33.100984 -39.435669 -49.804752 -10.062532 -389.31898 0 107700 -389.31934 -389.31934 0.31481454 12.160263 -8.0120558 -3.2037632 -389.31934 0 107800 -389.31934 -389.31934 0.35828081 0.63217146 0.68279816 -0.24012718 -389.31934 0 107900 -389.31934 -389.31934 0.092476011 0.12652376 0.14243143 0.0084728412 -389.31934 0 108000 -389.31934 -389.31934 -0.0018097285 -0.0047217127 -0.0058440695 0.0051365968 -389.31934 0 108100 -389.31934 -389.31934 -0.015507208 -0.028307631 -0.023159992 0.0049460002 -389.31934 0 108130 -389.31934 -389.31934 -0.001399704 0.00039684395 -0.00060755459 -0.0039884012 -389.31934 0 Loop time of 0.342929 on 1 procs for 542 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 = -389.318501791 -389.319341013 -389.319341013 Force two-norm initial, final = 0.327552 5.08548e-06 Force max component initial, final = 0.282341 4.84066e-06 Final line search alpha, max atom move = 1 4.84066e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26597 | 0.26597 | 0.26597 | 0.0 | 77.56 Neigh | 0.030727 | 0.030727 | 0.030727 | 0.0 | 8.96 Comm | 0.012632 | 0.012632 | 0.012632 | 0.0 | 3.68 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.12 Other | | 0.03309 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 108130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108130 -389.32462 -389.32462 30.634136 18.086485 12.974904 60.841019 -389.32462 0 108200 -389.32466 -389.32466 0.43736194 -0.29064357 1.5556091 0.047120307 -389.32466 0 108300 -389.32466 -389.32466 -0.1234704 -0.29063409 -0.25292593 0.17314881 -389.32466 0 108400 -389.32466 -389.32466 -0.022843209 0.0095217678 -0.0080179404 -0.070033453 -389.32466 0 108500 -389.32466 -389.32466 0.00034110655 -0.010797246 -0.0040598343 0.0158804 -389.32466 0 108558 -389.32466 -389.32466 8.826374e-06 -5.2537964e-06 1.5479372e-05 1.6253547e-05 -389.32466 0 Loop time of 0.255675 on 1 procs for 428 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.324623279 -389.324663075 -389.324663075 Force two-norm initial, final = 0.0793108 1.82509e-07 Force max component initial, final = 0.0738784 4.7088e-08 Final line search alpha, max atom move = 0.5 2.3544e-08 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21262 | 0.21262 | 0.21262 | 0.0 | 83.16 Neigh | 0.0072417 | 0.0072417 | 0.0072417 | 0.0 | 2.83 Comm | 0.008779 | 0.008779 | 0.008779 | 0.0 | 3.43 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.13 Other | | 0.02664 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108558 -389.32462 -389.32462 -19.075726 0.86026145 -4.8789493 -53.208489 -389.32462 0 108600 -389.32464 -389.32464 3.0853467 2.8047153 3.4894346 2.9618902 -389.32464 0 108700 -389.32464 -389.32464 -0.051631663 -0.054423187 -0.053337613 -0.047134188 -389.32464 0 108800 -389.32464 -389.32464 -0.024015801 0.039440937 -0.05385379 -0.05763455 -389.32464 0 108900 -389.32464 -389.32464 -0.00030257988 -0.00023917927 -0.00046143668 -0.00020712369 -389.32464 0 109000 -389.32464 -389.32464 1.6586323e-06 -2.8593759e-06 -7.8791143e-06 1.5714387e-05 -389.32464 0 109021 -389.32464 -389.32464 -4.7120203e-07 -6.0732507e-07 -3.710613e-07 -4.3521973e-07 -389.32464 0 Loop time of 0.269737 on 1 procs for 463 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 = -389.324619798 -389.324642837 -389.324642837 Force two-norm initial, final = 0.0651931 1.11449e-09 Force max component initial, final = 0.0646142 7.37458e-10 Final line search alpha, max atom move = 1 7.37458e-10 Iterations, force evaluations = 463 925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22672 | 0.22672 | 0.22672 | 0.0 | 84.05 Neigh | 0.0049787 | 0.0049787 | 0.0049787 | 0.0 | 1.85 Comm | 0.0092833 | 0.0092833 | 0.0092833 | 0.0 | 3.44 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.14 Other | | 0.0283 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 109021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109021 -389.31902 -389.31902 -53.508521 -14.176 -27.629027 -118.72054 -389.31902 0 109100 -389.31917 -389.31917 11.438584 10.741178 9.0943576 14.480217 -389.31917 0 109200 -389.31917 -389.31917 -0.062300311 -0.055056115 -0.073003361 -0.058841458 -389.31917 0 109300 -389.31917 -389.31917 -0.037391671 -0.070321787 -0.010186491 -0.031666736 -389.31917 0 109400 -389.31917 -389.31917 -0.025410569 -0.13031676 0.0033717801 0.05071327 -389.31917 0 109500 -389.31917 -389.31917 0.00012595278 0.00015900272 0.000120313 9.854261e-05 -389.31917 0 109600 -389.31917 -389.31917 -2.3084939e-06 3.0892105e-05 1.5096018e-05 -5.2913605e-05 -389.31917 0 109648 -389.31917 -389.31917 -2.6248826e-06 -1.5379512e-06 -4.0372317e-06 -2.2994649e-06 -389.31917 0 Loop time of 0.386204 on 1 procs for 627 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 = -389.319021111 -389.319171264 -389.319171264 Force two-norm initial, final = 0.149986 6.01813e-09 Force max component initial, final = 0.144163 4.9017e-09 Final line search alpha, max atom move = 1 4.9017e-09 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31618 | 0.31618 | 0.31618 | 0.0 | 81.87 Neigh | 0.015419 | 0.015419 | 0.015419 | 0.0 | 3.99 Comm | 0.013527 | 0.013527 | 0.013527 | 0.0 | 3.50 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.13 Other | | 0.04047 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 109648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109648 -389.30939 -389.30939 -135.70824 -116.27262 -83.127908 -207.72419 -389.30939 0 109700 -389.31005 -389.31005 -9.7875074 -8.3783982 -3.4481991 -17.535925 -389.31005 0 109800 -389.31015 -389.31015 -1.2898653 -1.6289257 -1.9583269 -0.28234328 -389.31015 0 109900 -389.31015 -389.31015 0.0040052755 0.0039925846 0.0083197815 -0.00029653951 -389.31015 0 109948 -389.31015 -389.31015 -0.013088092 -0.0076086746 -0.02371447 -0.0079411327 -389.31015 0 Loop time of 0.20457 on 1 procs for 300 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 = -389.30938902 -389.310149011 -389.310149011 Force two-norm initial, final = 0.308661 3.2256e-05 Force max component initial, final = 0.252211 2.87801e-05 Final line search alpha, max atom move = 1 2.87801e-05 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14644 | 0.14644 | 0.14644 | 0.0 | 71.59 Neigh | 0.031415 | 0.031415 | 0.031415 | 0.0 | 15.36 Comm | 0.0081112 | 0.0081112 | 0.0081112 | 0.0 | 3.97 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.11 Other | | 0.01833 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 109948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109948 -389.30364 -389.30364 -274.15306 -342.99229 -124.15413 -355.31276 -389.30364 0 110000 -389.3063 -389.3063 -30.565923 0.4736002 -28.028717 -64.142651 -389.3063 0 110100 -389.30778 -389.30778 -6.6514005 -8.425965 -1.4338191 -10.094417 -389.30778 0 110200 -389.30782 -389.30782 -0.087395791 0.33417365 -0.44316917 -0.15319185 -389.30782 0 110300 -389.30782 -389.30782 -0.18858303 0.68130339 0.38385049 -1.630903 -389.30782 0 110400 -389.30782 -389.30782 0.00068024368 0.0014844626 0.00085758564 -0.00030131721 -389.30782 0 110500 -389.30782 -389.30782 3.7378385e-05 0.00010035094 7.4315618e-05 -6.2531401e-05 -389.30782 0 110600 -389.30782 -389.30782 -7.726617e-07 -8.0735545e-07 -8.0361938e-07 -7.0701028e-07 -389.30782 0 110633 -389.30782 -389.30782 -9.4714091e-08 -1.0479496e-07 -9.8922234e-08 -8.0425075e-08 -389.30782 0 Loop time of 0.452312 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 = -389.303643065 -389.307824317 -389.307824317 Force two-norm initial, final = 0.623053 2.08539e-10 Force max component initial, final = 0.431249 1.27038e-10 Final line search alpha, max atom move = 1 1.27038e-10 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34469 | 0.34469 | 0.34469 | 0.0 | 76.21 Neigh | 0.045878 | 0.045878 | 0.045878 | 0.0 | 10.14 Comm | 0.016811 | 0.016811 | 0.016811 | 0.0 | 3.72 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.13 Other | | 0.04422 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 148 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 : 110633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110633 -389.31397 -389.31397 -262.80302 -271.98537 -124.37758 -392.04609 -389.31397 0 110700 -389.31769 -389.31769 -105.31038 -171.11296 -72.608169 -72.21 -389.31769 0 110800 -389.31811 -389.31811 -6.7790398 13.5539 -20.806811 -13.084208 -389.31811 0 110900 -389.31811 -389.31811 -1.6400143 -1.2922714 -1.9069021 -1.7208694 -389.31811 0 111000 -389.31812 -389.31812 -0.18626758 0.87562057 -3.003116 1.5686927 -389.31812 0 111100 -389.31812 -389.31812 0.60029727 -0.27753827 0.87112183 1.2073083 -389.31812 0 111200 -389.31812 -389.31812 0.68522378 0.31852912 1.0470277 0.69011447 -389.31812 0 111300 -389.31812 -389.31812 0.63549536 0.80452041 0.83234952 0.26961615 -389.31812 0 111400 -389.31812 -389.31812 -0.026721256 -0.34995348 0.067124643 0.20266507 -389.31812 0 111500 -389.31812 -389.31812 -0.014120718 0.031893342 -0.08965407 0.015398573 -389.31812 0 111600 -389.31812 -389.31812 -0.051863591 -0.08805056 0.020207828 -0.087748041 -389.31812 0 111700 -389.31812 -389.31812 0.01955876 0.021034377 0.022345975 0.015295928 -389.31812 0 111765 -389.31812 -389.31812 0.00023285243 0.00025337443 0.00021916884 0.00022601403 -389.31812 0 Loop time of 0.691759 on 1 procs for 1132 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.313973822 -389.318121959 -389.318121959 Force two-norm initial, final = 0.604649 1.27934e-06 Force max component initial, final = 0.475302 3.06864e-07 Final line search alpha, max atom move = 1 3.06864e-07 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56439 | 0.56439 | 0.56439 | 0.0 | 81.59 Neigh | 0.031176 | 0.031176 | 0.031176 | 0.0 | 4.51 Comm | 0.024239 | 0.024239 | 0.024239 | 0.0 | 3.50 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.14 Other | | 0.07086 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14442 ave 14442 max 14442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14442 Ave neighs/atom = 124.5 Neighbor list builds = 102 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 : 111765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111765 -389.33137 -389.33137 -193.63989 -150.45156 -99.956888 -330.51122 -389.33137 0 111800 -389.3332 -389.3332 19.401898 7.1157196 11.874141 39.215833 -389.3332 0 111900 -389.33354 -389.33354 -2.6262179 -3.857647 -4.6942972 0.67329063 -389.33354 0 112000 -389.33356 -389.33356 -0.35465536 -0.14403601 -0.53089896 -0.38903113 -389.33356 0 112100 -389.33356 -389.33356 0.022961698 0.049090494 -0.0068883307 0.026682931 -389.33356 0 112176 -389.33356 -389.33356 -0.0012048643 0.00047551709 -0.0018861576 -0.0022039523 -389.33356 0 Loop time of 0.278563 on 1 procs for 411 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 = -389.331368985 -389.333560997 -389.333560997 Force two-norm initial, final = 0.46487 3.56461e-06 Force max component initial, final = 0.400343 2.6702e-06 Final line search alpha, max atom move = 1 2.6702e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19632 | 0.19632 | 0.19632 | 0.0 | 70.48 Neigh | 0.046271 | 0.046271 | 0.046271 | 0.0 | 16.61 Comm | 0.011147 | 0.011147 | 0.011147 | 0.0 | 4.00 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.12 Other | | 0.02444 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 Neighbor list builds = 148 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 : 112176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112176 -389.34775 -389.34775 -175.68917 -94.24874 -104.66878 -328.14999 -389.34775 0 112200 -389.34923 -389.34923 10.762871 7.7253662 30.21036 -5.6471125 -389.34923 0 112300 -389.34972 -389.34972 17.459927 4.3977803 39.515531 8.4664707 -389.34972 0 112400 -389.34974 -389.34974 -0.96184762 -0.85657218 0.026735964 -2.0557066 -389.34974 0 112500 -389.34974 -389.34974 -0.81249861 -0.48441856 -1.9833854 0.030308082 -389.34974 0 112600 -389.34974 -389.34974 0.111449 0.24572133 -0.026560497 0.11518616 -389.34974 0 112700 -389.34974 -389.34974 0.083728284 0.079703099 0.098466686 0.073015068 -389.34974 0 112800 -389.34974 -389.34974 0.006617403 0.00089956309 0.01008642 0.0088662263 -389.34974 0 112900 -389.34974 -389.34974 -0.057564448 -0.064396839 -0.04599785 -0.062298655 -389.34974 0 113000 -389.34974 -389.34974 -8.67725e-05 0.00014856421 -0.00017319875 -0.00023568296 -389.34974 0 113041 -389.34974 -389.34974 9.0936589e-06 -2.1759725e-05 2.3449483e-05 2.5591219e-05 -389.34974 0 Loop time of 0.531012 on 1 procs for 865 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 = -389.347752308 -389.349737735 -389.349737735 Force two-norm initial, final = 0.442752 6.27348e-08 Force max component initial, final = 0.397284 3.0988e-08 Final line search alpha, max atom move = 1 3.0988e-08 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43342 | 0.43342 | 0.43342 | 0.0 | 81.62 Neigh | 0.022256 | 0.022256 | 0.022256 | 0.0 | 4.19 Comm | 0.01878 | 0.01878 | 0.01878 | 0.0 | 3.54 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.13 Other | | 0.05573 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 113041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113041 -389.36263 -389.36263 -187.52844 -73.910884 -138.71983 -349.95459 -389.36263 0 113100 -389.36473 -389.36473 2.3736211 2.1408377 2.1474498 2.8325757 -389.36473 0 113200 -389.36485 -389.36485 -0.16415627 -0.42092562 0.064436041 -0.13597923 -389.36485 0 113300 -389.36485 -389.36485 0.13707089 0.061615048 0.84803344 -0.49843582 -389.36485 0 113400 -389.36485 -389.36485 0.0044850661 0.0064580276 0.0028646925 0.0041324781 -389.36485 0 113500 -389.36485 -389.36485 -1.225937e-06 -1.2229301e-06 -1.409891e-06 -1.0449899e-06 -389.36485 0 113600 -389.36485 -389.36485 2.0224431e-09 1.955799e-09 1.5392298e-09 2.5723006e-09 -389.36485 0 113653 -389.36485 -389.36485 2.4675535e-09 2.0693667e-09 -6.6907371e-10 6.0023674e-09 -389.36485 0 Loop time of 0.390312 on 1 procs for 612 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 = -389.362633216 -389.364847764 -389.364847764 Force two-norm initial, final = 0.476286 1.02415e-11 Force max component initial, final = 0.423511 7.26496e-12 Final line search alpha, max atom move = 1 7.26496e-12 Iterations, force evaluations = 612 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31029 | 0.31029 | 0.31029 | 0.0 | 79.50 Neigh | 0.02563 | 0.02563 | 0.02563 | 0.0 | 6.57 Comm | 0.014012 | 0.014012 | 0.014012 | 0.0 | 3.59 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.12 Other | | 0.0398 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14496 ave 14496 max 14496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14496 Ave neighs/atom = 124.966 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 : 113653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113653 -389.37525 -389.37525 -193.82802 -67.53217 -153.46262 -360.48925 -389.37525 0 113700 -389.3775 -389.3775 -35.876432 -37.405541 -25.456109 -44.767645 -389.3775 0 113800 -389.37767 -389.37767 0.05239755 0.028934853 0.037314593 0.090943205 -389.37767 0 113900 -389.37767 -389.37767 0.63860832 1.0226715 0.32722095 0.56593248 -389.37767 0 114000 -389.37767 -389.37767 0.14138047 0.24819492 0.12625556 0.04969094 -389.37767 0 114100 -389.37767 -389.37767 0.031912424 0.028941234 0.040092593 0.026703444 -389.37767 0 114133 -389.37767 -389.37767 -0.0015479679 0.022071673 -0.017925206 -0.0087903704 -389.37767 0 Loop time of 0.285917 on 1 procs for 480 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 = -389.375248464 -389.377668073 -389.377668073 Force two-norm initial, final = 0.494288 5.17709e-05 Force max component initial, final = 0.436085 2.66838e-05 Final line search alpha, max atom move = 1 2.66838e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22449 | 0.22449 | 0.22449 | 0.0 | 78.52 Neigh | 0.02215 | 0.02215 | 0.02215 | 0.0 | 7.75 Comm | 0.010648 | 0.010648 | 0.010648 | 0.0 | 3.72 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.13 Other | | 0.02817 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14476 ave 14476 max 14476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14476 Ave neighs/atom = 124.793 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 : 114133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114133 -389.38652 -389.38652 -303.25259 -198.42863 -192.25442 -519.07473 -389.38652 0 114200 -389.39178 -389.39178 -27.953484 -20.97578 -57.914787 -4.9698868 -389.39178 0 114300 -389.39212 -389.39212 0.65991899 1.2664306 -1.8775702 2.5908965 -389.39212 0 114400 -389.39213 -389.39213 -0.058196027 -0.9417472 0.9043335 -0.13717439 -389.39213 0 114500 -389.39213 -389.39213 0.35097543 0.31776599 0.39879948 0.33636081 -389.39213 0 114600 -389.39213 -389.39213 -0.066561663 -0.04048082 -0.1119035 -0.047300664 -389.39213 0 114700 -389.39213 -389.39213 -0.033200994 -0.026798569 -0.042697258 -0.030107155 -389.39213 0 114800 -389.39213 -389.39213 -0.006884994 0.001333795 -0.016243847 -0.0057449298 -389.39213 0 114838 -389.39213 -389.39213 -0.0018549102 -0.0026130555 -0.0061691716 0.0032174965 -389.39213 0 Loop time of 0.443368 on 1 procs for 705 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386521596 -389.392128939 -389.392128939 Force two-norm initial, final = 0.725134 9.46472e-06 Force max component initial, final = 0.62767 7.45301e-06 Final line search alpha, max atom move = 1 7.45301e-06 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34234 | 0.34234 | 0.34234 | 0.0 | 77.21 Neigh | 0.040155 | 0.040155 | 0.040155 | 0.0 | 9.06 Comm | 0.016655 | 0.016655 | 0.016655 | 0.0 | 3.76 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.13 Other | | 0.04353 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14517 ave 14517 max 14517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14517 Ave neighs/atom = 125.147 Neighbor list builds = 124 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 : 114838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114838 -389.41256 -389.41256 -443.42993 -313.13867 -210.24067 -806.91045 -389.41256 0 114900 -389.42272 -389.42272 35.062402 92.027433 -5.9031125 19.062885 -389.42272 0 115000 -389.42348 -389.42348 -0.58190905 -3.7151238 0.14833568 1.8210609 -389.42348 0 115100 -389.4235 -389.4235 -0.16230275 -0.51988248 0.1384174 -0.10544317 -389.4235 0 115200 -389.4235 -389.4235 0.48421656 0.34069754 1.4020113 -0.29005917 -389.4235 0 115300 -389.4235 -389.4235 0.044820475 0.092590166 0.034432815 0.0074384452 -389.4235 0 115400 -389.4235 -389.4235 0.01380338 0.0086968345 0.014394515 0.018318789 -389.4235 0 115449 -389.4235 -389.4235 -0.0020340318 -0.0002645389 -0.0014816149 -0.0043559417 -389.4235 0 Loop time of 0.384373 on 1 procs for 611 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.412558517 -389.423502482 -389.423502482 Force two-norm initial, final = 1.09221 1.71079e-05 Force max component initial, final = 0.974915 5.26499e-06 Final line search alpha, max atom move = 1 5.26499e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29613 | 0.29613 | 0.29613 | 0.0 | 77.04 Neigh | 0.035899 | 0.035899 | 0.035899 | 0.0 | 9.34 Comm | 0.014533 | 0.014533 | 0.014533 | 0.0 | 3.78 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.12 Other | | 0.03725 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 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 : 115449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115449 -389.4613 -389.4613 -447.51609 -333.90018 -231.38301 -777.26509 -389.4613 0 115500 -389.46907 -389.46907 -1.345479 8.3293047 -10.688492 -1.6772499 -389.46907 0 115600 -389.46971 -389.46971 -0.38822199 -15.603893 13.915576 0.52365033 -389.46971 0 115700 -389.46973 -389.46973 -0.97745917 -1.6507322 -0.60747443 -0.67417085 -389.46973 0 115800 -389.46973 -389.46973 -0.24691861 -0.272316 -0.43195219 -0.036487617 -389.46973 0 115900 -389.46973 -389.46973 0.00057798301 -0.00039548493 -0.0024438729 0.0045733069 -389.46973 0 116000 -389.46973 -389.46973 0.00083358284 0.00096423508 0.00080291407 0.00073359937 -389.46973 0 116100 -389.46973 -389.46973 4.6232052e-05 5.300312e-05 4.3754991e-05 4.1938043e-05 -389.46973 0 116200 -389.46973 -389.46973 -1.1715552e-06 -1.1739538e-06 -1.1842746e-06 -1.1564371e-06 -389.46973 0 116229 -389.46973 -389.46973 4.3498159e-09 4.2363538e-08 -1.7173278e-08 -1.2140813e-08 -389.46973 0 Loop time of 0.471125 on 1 procs for 780 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 = -389.461296732 -389.469733143 -389.469733143 Force two-norm initial, final = 1.07735 5.95788e-11 Force max component initial, final = 0.938077 5.1083e-11 Final line search alpha, max atom move = 1 5.1083e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37188 | 0.37188 | 0.37188 | 0.0 | 78.94 Neigh | 0.035168 | 0.035168 | 0.035168 | 0.0 | 7.46 Comm | 0.017317 | 0.017317 | 0.017317 | 0.0 | 3.68 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.03 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.12 Other | | 0.04605 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 115 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 : 116229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116229 -389.51653 -389.51653 -385.76197 -293.18084 -211.65529 -652.44978 -389.51653 0 116300 -389.52209 -389.52209 5.291667 4.8853663 5.5804524 5.4091825 -389.52209 0 116400 -389.52223 -389.52223 3.4279625 3.1216245 5.1663548 1.9959081 -389.52223 0 116500 -389.52223 -389.52223 0.18586906 0.22175562 0.087840618 0.24801095 -389.52223 0 116600 -389.52223 -389.52223 -0.31135102 -0.82470883 -0.51744922 0.40810498 -389.52223 0 116700 -389.52223 -389.52223 0.016432601 0.051724682 -0.0012371752 -0.0011897023 -389.52223 0 116800 -389.52223 -389.52223 1.4818493e-05 -0.0001989347 -7.6801965e-06 0.00025107038 -389.52223 0 116853 -389.52223 -389.52223 -2.1771234e-05 -1.9420816e-05 -2.4732804e-05 -2.1160082e-05 -389.52223 0 Loop time of 0.401397 on 1 procs for 624 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 = -389.516526256 -389.522231461 -389.522231461 Force two-norm initial, final = 0.918689 4.72534e-08 Force max component initial, final = 0.786774 2.98053e-08 Final line search alpha, max atom move = 1 2.98053e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31433 | 0.31433 | 0.31433 | 0.0 | 78.31 Neigh | 0.031518 | 0.031518 | 0.031518 | 0.0 | 7.85 Comm | 0.014839 | 0.014839 | 0.014839 | 0.0 | 3.70 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.13 Other | | 0.0401 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 116853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116853 -389.56715 -389.56715 -278.14871 -202.03307 -140.88358 -491.52948 -389.56715 0 116900 -389.57014 -389.57014 -31.256256 -56.873204 21.101087 -57.996649 -389.57014 0 117000 -389.57035 -389.57035 0.8397702 0.96355036 0.88269289 0.67306736 -389.57035 0 117100 -389.57035 -389.57035 0.015358724 -0.022802212 0.1652438 -0.096365414 -389.57035 0 117200 -389.57035 -389.57035 0.31646317 0.35559269 0.090804298 0.50299253 -389.57035 0 117300 -389.57035 -389.57035 -0.0011477958 0.0017859434 -0.011016758 0.0057874271 -389.57035 0 117400 -389.57035 -389.57035 -7.4900873e-06 -6.8152323e-06 -3.5364404e-05 1.9709374e-05 -389.57035 0 117500 -389.57035 -389.57035 -2.3635711e-06 -2.0070175e-06 -2.7106215e-06 -2.3730744e-06 -389.57035 0 117600 -389.57035 -389.57035 -5.2052094e-08 -4.5733913e-08 -6.4795133e-08 -4.5627237e-08 -389.57035 0 117700 -389.57035 -389.57035 -3.2848609e-09 -1.3028917e-08 3.2765131e-09 -1.0217863e-10 -389.57035 0 117719 -389.57035 -389.57035 2.0758427e-09 3.5933078e-09 5.9484679e-10 2.0393735e-09 -389.57035 0 Loop time of 0.526431 on 1 procs for 866 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 = -389.567146294 -389.570346546 -389.570346546 Force two-norm initial, final = 0.678989 6.19416e-12 Force max component initial, final = 0.592359 4.3285e-12 Final line search alpha, max atom move = 1 4.3285e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42647 | 0.42647 | 0.42647 | 0.0 | 81.01 Neigh | 0.025901 | 0.025901 | 0.025901 | 0.0 | 4.92 Comm | 0.019221 | 0.019221 | 0.019221 | 0.0 | 3.65 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.14 Other | | 0.05395 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 117719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117719 -389.60424 -389.60424 -176.52336 -134.23074 -74.644829 -320.6945 -389.60424 0 117800 -389.60558 -389.60558 -8.7520975 -10.623458 -11.048022 -4.5848127 -389.60558 0 117900 -389.6056 -389.6056 0.20897632 0.11169376 0.21904499 0.29619022 -389.6056 0 118000 -389.6056 -389.6056 0.17695833 0.23056986 0.16370565 0.13659947 -389.6056 0 118100 -389.6056 -389.6056 -0.017625808 0.0069886198 -0.032019402 -0.027846642 -389.6056 0 118200 -389.6056 -389.6056 -0.047816715 -0.059423726 -0.06022525 -0.02380117 -389.6056 0 118300 -389.6056 -389.6056 -0.0018106971 -0.010918136 0.0066359169 -0.0011498725 -389.6056 0 118400 -389.6056 -389.6056 -0.00058700953 0.0017828879 -0.0027691949 -0.00077472163 -389.6056 0 118500 -389.6056 -389.6056 -2.1964258e-06 -2.8692597e-06 -3.0202105e-06 -6.9980717e-07 -389.6056 0 118536 -389.6056 -389.6056 -4.2712688e-07 6.2980835e-06 -3.1251955e-06 -4.4542687e-06 -389.6056 0 Loop time of 0.502984 on 1 procs for 817 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 = -389.60424397 -389.605598149 -389.605598149 Force two-norm initial, final = 0.439785 1.00994e-08 Force max component initial, final = 0.386323 7.58504e-09 Final line search alpha, max atom move = 1 7.58504e-09 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4095 | 0.4095 | 0.4095 | 0.0 | 81.41 Neigh | 0.021151 | 0.021151 | 0.021151 | 0.0 | 4.21 Comm | 0.018373 | 0.018373 | 0.018373 | 0.0 | 3.65 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.03 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.14 Other | | 0.05314 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 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 : 118536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118536 -389.62317 -389.62317 -86.933604 -86.836636 -22.248824 -151.71535 -389.62317 0 118600 -389.62346 -389.62346 -2.6263282 -2.8975902 0.55607092 -5.5374652 -389.62346 0 118700 -389.62346 -389.62346 -0.021225663 -0.05529712 0.029348587 -0.037728455 -389.62346 0 118800 -389.62346 -389.62346 -0.060299594 -0.19173808 0.16565282 -0.15481353 -389.62346 0 118900 -389.62346 -389.62346 -0.0067059406 -0.0070234732 -0.0056422462 -0.0074521023 -389.62346 0 119000 -389.62346 -389.62346 -0.00066164705 -0.00082973125 -0.00063179472 -0.00052341517 -389.62346 0 119006 -389.62346 -389.62346 -0.00010631612 -3.3294747e-05 -0.00022484842 -6.0805175e-05 -389.62346 0 Loop time of 0.263891 on 1 procs for 470 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 = -389.623165655 -389.623462775 -389.623462775 Force two-norm initial, final = 0.217438 2.86649e-07 Force max component initial, final = 0.182719 2.7075e-07 Final line search alpha, max atom move = 1 2.7075e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21944 | 0.21944 | 0.21944 | 0.0 | 83.16 Neigh | 0.0072899 | 0.0072899 | 0.0072899 | 0.0 | 2.76 Comm | 0.009095 | 0.009095 | 0.009095 | 0.0 | 3.45 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.03 Modify | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.14 Other | | 0.02763 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 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 : 119006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119006 -389.62331 -389.62331 -7.5453173 -43.575622 17.094889 3.8447814 -389.62331 0 119100 -389.62332 -389.62332 -5.457064e-05 0.0049965317 -0.0022444308 -0.0029158129 -389.62332 0 119142 -389.62332 -389.62332 -7.2929305e-05 -5.344157e-05 3.2574711e-05 -0.00019792106 -389.62332 0 Loop time of 0.0743089 on 1 procs for 136 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 = -389.623312993 -389.623315592 -389.623315592 Force two-norm initial, final = 0.0566096 1.00521e-06 Force max component initial, final = 0.0524745 2.38334e-07 Final line search alpha, max atom move = 1 2.38334e-07 Iterations, force evaluations = 136 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063944 | 0.063944 | 0.063944 | 0.0 | 86.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024381 | 0.0024381 | 0.0024381 | 0.0 | 3.28 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.02 Modify | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.13 Other | | 0.007813 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 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 : 119142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119142 -389.6033 -389.6033 87.939475 32.198391 61.960169 169.65986 -389.6033 0 119200 -389.60365 -389.60365 -1.0489724 -2.3117868 -0.35876431 -0.47636615 -389.60365 0 119300 -389.60367 -389.60367 -0.045309664 -0.13835137 0.021240959 -0.018818587 -389.60367 0 119400 -389.60367 -389.60367 -0.04039146 -0.034785121 -0.038829424 -0.047559835 -389.60367 0 119500 -389.60367 -389.60367 -0.020466091 -0.0027242086 -0.032904484 -0.025769582 -389.60367 0 119600 -389.60367 -389.60367 -0.0015743057 -0.010033174 0.0093080802 -0.0039978236 -389.60367 0 119700 -389.60367 -389.60367 -3.1002591e-05 0.00021080481 -0.00028573839 -1.8074193e-05 -389.60367 0 119713 -389.60367 -389.60367 0.00017510914 0.0016515219 -0.0016148589 0.00048866441 -389.60367 0 Loop time of 0.344202 on 1 procs for 571 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 = -389.603296495 -389.603665486 -389.603665486 Force two-norm initial, final = 0.227495 2.86666e-06 Force max component initial, final = 0.204305 1.9891e-06 Final line search alpha, max atom move = 1 1.9891e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27853 | 0.27853 | 0.27853 | 0.0 | 80.92 Neigh | 0.017832 | 0.017832 | 0.017832 | 0.0 | 5.18 Comm | 0.012212 | 0.012212 | 0.012212 | 0.0 | 3.55 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.13 Other | | 0.03508 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 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 : 119713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119713 -389.58558 -389.58558 70.931963 17.567326 35.220049 160.00851 -389.58558 0 119800 -389.58591 -389.58591 -4.260674 9.6925687 -13.032215 -9.4423759 -389.58591 0 119900 -389.58591 -389.58591 0.049636068 0.098332348 -0.030494301 0.081070158 -389.58591 0 120000 -389.58591 -389.58591 -0.00092229396 -0.044400217 -0.0084762233 0.050109558 -389.58591 0 120100 -389.58591 -389.58591 7.7652054e-05 0.00013740992 0.00044261954 -0.0003470733 -389.58591 0 120200 -389.58591 -389.58591 -6.0683793e-08 -9.4365245e-08 -1.8437666e-07 9.669053e-08 -389.58591 0 120264 -389.58591 -389.58591 6.076261e-08 6.9000391e-08 7.6753985e-08 3.6533455e-08 -389.58591 0 Loop time of 0.326367 on 1 procs for 551 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 = -389.585576712 -389.585914258 -389.585914258 Force two-norm initial, final = 0.205198 1.32126e-10 Force max component initial, final = 0.192705 9.24498e-11 Final line search alpha, max atom move = 1 9.24498e-11 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26329 | 0.26329 | 0.26329 | 0.0 | 80.67 Neigh | 0.017937 | 0.017937 | 0.017937 | 0.0 | 5.50 Comm | 0.011626 | 0.011626 | 0.011626 | 0.0 | 3.56 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.14 Other | | 0.03299 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 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 : 120264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120264 -389.55755 -389.55755 140.89785 103.58911 57.220738 261.88369 -389.55755 0 120300 -389.55836 -389.55836 10.071998 8.1518697 16.269184 5.7949419 -389.55836 0 120400 -389.55841 -389.55841 -0.50502737 -0.7576269 -0.18400942 -0.57344579 -389.55841 0 120500 -389.55841 -389.55841 -0.42943002 -0.43412942 -0.648649 -0.20551163 -389.55841 0 120600 -389.55841 -389.55841 -0.40524995 -0.85403681 -0.38304998 0.021336926 -389.55841 0 120700 -389.55841 -389.55841 0.32927643 0.13603659 0.51499208 0.33680062 -389.55841 0 120800 -389.55841 -389.55841 0.018142587 0.0044410317 0.028467544 0.021519185 -389.55841 0 120900 -389.55841 -389.55841 0.00706659 -0.01391764 0.025782229 0.0093351811 -389.55841 0 120975 -389.55841 -389.55841 -0.0002235051 0.00030588334 0.00084027547 -0.0018166741 -389.55841 0 Loop time of 0.424883 on 1 procs for 711 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 = -389.557550339 -389.558412467 -389.558412467 Force two-norm initial, final = 0.355781 7.94443e-06 Force max component initial, final = 0.315428 2.18799e-06 Final line search alpha, max atom move = 1 2.18799e-06 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34831 | 0.34831 | 0.34831 | 0.0 | 81.98 Neigh | 0.017786 | 0.017786 | 0.017786 | 0.0 | 4.19 Comm | 0.014773 | 0.014773 | 0.014773 | 0.0 | 3.48 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.13 Other | | 0.04336 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 120975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120975 -389.52586 -389.52586 217.8864 237.01002 74.838896 341.81029 -389.52586 0 121000 -389.52712 -389.52712 -5.7439474 3.6465066 -9.5816217 -11.296727 -389.52712 0 121100 -389.52731 -389.52731 1.8876345 5.1321747 1.9565292 -1.4258002 -389.52731 0 121200 -389.52731 -389.52731 1.4868187 2.2919666 0.28374716 1.8847424 -389.52731 0 121300 -389.52732 -389.52732 0.74069625 1.1623198 0.24709188 0.8126771 -389.52732 0 121400 -389.52732 -389.52732 -0.10578109 0.055353238 -0.13502169 -0.23767482 -389.52732 0 121500 -389.52732 -389.52732 0.059014953 0.074242122 0.078499341 0.024303396 -389.52732 0 121517 -389.52732 -389.52732 -0.056093606 -0.052483895 -0.062949374 -0.05284755 -389.52732 0 Loop time of 0.363738 on 1 procs for 542 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.525855083 -389.527315942 -389.527315942 Force two-norm initial, final = 0.519546 0.000125015 Force max component initial, final = 0.411777 7.58721e-05 Final line search alpha, max atom move = 1 7.58721e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28921 | 0.28921 | 0.28921 | 0.0 | 79.51 Neigh | 0.023305 | 0.023305 | 0.023305 | 0.0 | 6.41 Comm | 0.013077 | 0.013077 | 0.013077 | 0.0 | 3.60 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.14 Other | | 0.03757 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 121517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121517 -389.49789 -389.49789 305.52125 419.00167 89.619051 407.94303 -389.49789 0 121600 -389.49995 -389.49995 5.5766125 3.0502852 7.3230715 6.3564807 -389.49995 0 121700 -389.50004 -389.50004 -0.04858625 -0.28866867 -0.30990549 0.45281541 -389.50004 0 121800 -389.50004 -389.50004 -0.063689069 0.0079861463 0.42540309 -0.62445644 -389.50004 0 121900 -389.50004 -389.50004 -0.00038416381 -0.007205559 -0.00684065 0.012893718 -389.50004 0 121905 -389.50004 -389.50004 0.0023670806 0.00012557618 -0.0064102809 0.013385947 -389.50004 0 Loop time of 0.248183 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 = -389.497893964 -389.500042639 -389.500042639 Force two-norm initial, final = 0.722612 1.90788e-05 Force max component initial, final = 0.504927 1.61332e-05 Final line search alpha, max atom move = 1 1.61332e-05 Iterations, force evaluations = 388 775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19295 | 0.19295 | 0.19295 | 0.0 | 77.75 Neigh | 0.021148 | 0.021148 | 0.021148 | 0.0 | 8.52 Comm | 0.0094347 | 0.0094347 | 0.0094347 | 0.0 | 3.80 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.03 Modify | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.12 Other | | 0.02428 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 121905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121905 -389.48044 -389.48044 343.30435 507.37392 86.511429 436.0277 -389.48044 0 122000 -389.48284 -389.48284 -6.9833494 -3.6500564 -4.7705312 -12.529461 -389.48284 0 122100 -389.48286 -389.48286 0.32521911 0.44965406 0.06243949 0.46356378 -389.48286 0 122200 -389.48286 -389.48286 0.55636604 0.45855326 -0.035737635 1.2462825 -389.48286 0 122300 -389.48286 -389.48286 -0.099719585 0.21976108 -0.37211881 -0.14680102 -389.48286 0 122400 -389.48286 -389.48286 -0.0012086752 -0.0066822123 0.066552602 -0.063496416 -389.48286 0 122500 -389.48286 -389.48286 -0.0026929018 -0.0056830545 -0.0063203934 0.0039247425 -389.48286 0 122600 -389.48286 -389.48286 0.0055394762 0.0056316938 0.0084042861 0.0025824488 -389.48286 0 122700 -389.48286 -389.48286 3.8305934e-06 4.0980537e-06 3.8581215e-06 3.5356051e-06 -389.48286 0 122707 -389.48286 -389.48286 -1.3376835e-05 -1.2512849e-05 -1.4389952e-05 -1.3227704e-05 -389.48286 0 Loop time of 0.479614 on 1 procs for 802 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 = -389.480435394 -389.482861987 -389.482861987 Force two-norm initial, final = 0.821364 2.82378e-08 Force max component initial, final = 0.611706 1.73648e-08 Final line search alpha, max atom move = 1 1.73648e-08 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38486 | 0.38486 | 0.38486 | 0.0 | 80.24 Neigh | 0.029824 | 0.029824 | 0.029824 | 0.0 | 6.22 Comm | 0.016901 | 0.016901 | 0.016901 | 0.0 | 3.52 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.13 Other | | 0.04727 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 96 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122707 -389.47215 -389.47215 258.46683 321.82384 56.105523 397.47113 -389.47215 0 122800 -389.47391 -389.47391 -2.8904116 -3.9824161 -2.6066302 -2.0821884 -389.47391 0 122900 -389.47393 -389.47393 -0.021798751 -0.0060284627 0.047516508 -0.1068843 -389.47393 0 123000 -389.47393 -389.47393 -0.32982026 -0.41777976 -0.32140067 -0.25028035 -389.47393 0 123100 -389.47393 -389.47393 -0.026023105 -0.03660187 -0.020160783 -0.021306661 -389.47393 0 123200 -389.47393 -389.47393 -0.0033805046 0.0080000248 -0.030238623 0.012097085 -389.47393 0 123251 -389.47393 -389.47393 0.00025161937 0.00019180857 0.00030969979 0.00025334976 -389.47393 0 Loop time of 0.320364 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 = -389.472145299 -389.473928115 -389.473928115 Force two-norm initial, final = 0.626457 7.99017e-07 Force max component initial, final = 0.479464 3.73868e-07 Final line search alpha, max atom move = 1 3.73868e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25874 | 0.25874 | 0.25874 | 0.0 | 80.77 Neigh | 0.01761 | 0.01761 | 0.01761 | 0.0 | 5.50 Comm | 0.011481 | 0.011481 | 0.011481 | 0.0 | 3.58 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.13 Other | | 0.03203 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14595 ave 14595 max 14595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14595 Ave neighs/atom = 125.819 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 : 123251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123251 -389.46554 -389.46554 157.85668 71.504509 39.316679 362.74884 -389.46554 0 123300 -389.46671 -389.46671 -15.448107 -21.251811 -23.267038 -1.8254721 -389.46671 0 123400 -389.4669 -389.4669 8.6171465 7.5000849 10.595258 7.7560968 -389.4669 0 123500 -389.4669 -389.4669 -0.28606147 -0.37157465 -0.33099391 -0.15561584 -389.4669 0 123600 -389.4669 -389.4669 -0.030174592 -0.07739328 -0.00073342994 -0.012397066 -389.4669 0 123700 -389.4669 -389.4669 -0.00056113313 -0.014115333 0.042298922 -0.029866989 -389.4669 0 123800 -389.4669 -389.4669 0.1296117 0.1364621 0.12463086 0.12774214 -389.4669 0 123900 -389.4669 -389.4669 -0.010941296 0.016417708 -0.022713795 -0.0265278 -389.4669 0 124000 -389.4669 -389.4669 -0.00040863291 0.00058632738 -0.00042775043 -0.0013844757 -389.4669 0 124027 -389.4669 -389.4669 0.0045568984 0.0070030957 0.0053313103 0.0013362893 -389.4669 0 Loop time of 0.504743 on 1 procs for 776 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.465541974 -389.466902112 -389.466902112 Force two-norm initial, final = 0.452212 1.08096e-05 Force max component initial, final = 0.437775 8.45535e-06 Final line search alpha, max atom move = 1 8.45535e-06 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39802 | 0.39802 | 0.39802 | 0.0 | 78.86 Neigh | 0.035519 | 0.035519 | 0.035519 | 0.0 | 7.04 Comm | 0.018507 | 0.018507 | 0.018507 | 0.0 | 3.67 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.13 Other | | 0.05193 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14583 ave 14583 max 14583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14583 Ave neighs/atom = 125.716 Neighbor list builds = 102 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 : 124027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124027 -389.45685 -389.45685 155.80759 26.976586 39.935589 400.5106 -389.45685 0 124100 -389.45856 -389.45856 -15.023016 -9.8861261 -16.464849 -18.718074 -389.45856 0 124200 -389.45877 -389.45877 -0.18844648 -0.052602499 -0.091711911 -0.42102503 -389.45877 0 124300 -389.45878 -389.45878 -0.0592059 -0.043151883 -0.045980287 -0.088485531 -389.45878 0 124400 -389.45878 -389.45878 -0.21084571 -0.11817232 -0.31253398 -0.20183084 -389.45878 0 124500 -389.45878 -389.45878 0.0096724657 0.010885491 0.056580991 -0.038449085 -389.45878 0 124600 -389.45878 -389.45878 0.058622236 0.069047913 0.048595076 0.05822372 -389.45878 0 124700 -389.45878 -389.45878 0.0010607066 -0.0013842757 0.0030191517 0.0015472437 -389.45878 0 124800 -389.45878 -389.45878 -1.0944394e-05 -0.0014852825 0.00071953435 0.00073291495 -389.45878 0 124861 -389.45878 -389.45878 -7.7094746e-09 -1.6791376e-06 1.590902e-06 6.5107212e-08 -389.45878 0 Loop time of 0.528436 on 1 procs for 834 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.456846075 -389.458777188 -389.458777188 Force two-norm initial, final = 0.489721 4.20882e-09 Force max component initial, final = 0.483517 2.02856e-09 Final line search alpha, max atom move = 1 2.02856e-09 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41676 | 0.41676 | 0.41676 | 0.0 | 78.87 Neigh | 0.038989 | 0.038989 | 0.038989 | 0.0 | 7.38 Comm | 0.019165 | 0.019165 | 0.019165 | 0.0 | 3.63 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.13 Other | | 0.05269 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14583 ave 14583 max 14583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14583 Ave neighs/atom = 125.716 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 : 124861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124861 -389.44917 -389.44917 176.64768 45.798845 43.272437 440.87176 -389.44917 0 124900 -389.45116 -389.45116 6.3469008 -13.031005 -4.3633449 36.435052 -389.45116 0 125000 -389.45178 -389.45178 0.54087079 0.88476319 0.17760018 0.560249 -389.45178 0 125100 -389.45179 -389.45179 -0.031614654 0.044811618 -0.11194167 -0.027713906 -389.45179 0 125200 -389.45179 -389.45179 0.023645441 0.0044350069 0.042347553 0.024153764 -389.45179 0 125275 -389.45179 -389.45179 2.3070556e-07 -3.6168384e-07 1.496676e-06 -4.4287552e-07 -389.45179 0 Loop time of 0.265295 on 1 procs for 414 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.449165457 -389.451792786 -389.451792786 Force two-norm initial, final = 0.540456 3.14172e-08 Force max component initial, final = 0.532497 7.2111e-09 Final line search alpha, max atom move = 0.5 3.60555e-09 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20526 | 0.20526 | 0.20526 | 0.0 | 77.37 Neigh | 0.023682 | 0.023682 | 0.023682 | 0.0 | 8.93 Comm | 0.009944 | 0.009944 | 0.009944 | 0.0 | 3.75 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.14 Other | | 0.02599 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 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 : 125275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125275 -389.44345 -389.44345 121.27456 15.362219 29.995645 318.46581 -389.44345 0 125300 -389.44405 -389.44405 9.9652899 -6.8047642 14.867908 21.832726 -389.44405 0 125400 -389.44443 -389.44443 -7.3738008 -6.7783532 -5.8772552 -9.4657941 -389.44443 0 125500 -389.44445 -389.44445 -0.35428652 -0.23586748 -0.44579883 -0.38119325 -389.44445 0 125600 -389.44445 -389.44445 -0.36057612 -0.41909239 -0.14205075 -0.52058522 -389.44445 0 125700 -389.44445 -389.44445 -0.0019892115 -0.00051964772 -0.007219904 0.0017719174 -389.44445 0 125800 -389.44445 -389.44445 -0.0022743039 -0.0045886547 0.0012207702 -0.0034550273 -389.44445 0 125900 -389.44445 -389.44445 -0.00032217094 -0.00034450002 -0.00039351181 -0.000228501 -389.44445 0 125990 -389.44445 -389.44445 1.6277122e-06 -1.9026763e-06 4.4822436e-06 2.3035693e-06 -389.44445 0 Loop time of 0.438656 on 1 procs for 715 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 = -389.44345235 -389.444450024 -389.444450024 Force two-norm initial, final = 0.388641 7.88245e-08 Force max component initial, final = 0.384883 1.53489e-08 Final line search alpha, max atom move = 1 1.53489e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34935 | 0.34935 | 0.34935 | 0.0 | 79.64 Neigh | 0.029825 | 0.029825 | 0.029825 | 0.0 | 6.80 Comm | 0.015449 | 0.015449 | 0.015449 | 0.0 | 3.52 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.14 Other | | 0.04333 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14513 ave 14513 max 14513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14513 Ave neighs/atom = 125.112 Neighbor list builds = 94 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 : 125990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125990 -389.43591 -389.43591 -15.939367 -190.70091 10.679237 132.20357 -389.43591 0 126000 -389.43604 -389.43604 -24.674103 17.204729 -55.086981 -36.140057 -389.43604 0 126100 -389.4361 -389.4361 -0.20103113 -0.46952528 -0.4012692 0.26770108 -389.4361 0 126200 -389.4361 -389.4361 -0.15319044 -0.17290063 -0.14505708 -0.1416136 -389.4361 0 126300 -389.4361 -389.4361 -0.077787297 -0.087278513 -0.058872363 -0.087211015 -389.4361 0 126400 -389.4361 -389.4361 -0.033271698 -0.035199871 -0.049825773 -0.014789451 -389.4361 0 126500 -389.4361 -389.4361 -8.5129699e-05 -0.00019020308 -0.00017914034 0.00011395432 -389.4361 0 126505 -389.4361 -389.4361 4.2296605e-06 -2.7304282e-06 9.0506822e-07 1.4514341e-05 -389.4361 0 Loop time of 0.295517 on 1 procs for 515 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 = -389.435907814 -389.436098531 -389.436098531 Force two-norm initial, final = 0.282189 8.64167e-08 Force max component initial, final = 0.230547 1.99425e-08 Final line search alpha, max atom move = 1 1.99425e-08 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24653 | 0.24653 | 0.24653 | 0.0 | 83.42 Neigh | 0.0082498 | 0.0082498 | 0.0082498 | 0.0 | 2.79 Comm | 0.010043 | 0.010043 | 0.010043 | 0.0 | 3.40 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.13 Other | | 0.03022 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14521 ave 14521 max 14521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14521 Ave neighs/atom = 125.181 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 : 126505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126505 -389.43099 -389.43099 -147.1188 -393.33412 -9.8989978 -38.123284 -389.43099 0 126600 -389.43145 -389.43145 -1.1032507 -0.98567555 -1.28843 -1.0356464 -389.43145 0 126700 -389.43146 -389.43146 -0.096945412 -0.14790382 0.16464839 -0.30758081 -389.43146 0 126800 -389.43146 -389.43146 -0.015935785 0.19275776 0.036324352 -0.27688947 -389.43146 0 126900 -389.43146 -389.43146 -0.014410591 -0.00072463785 -0.1618367 0.11932956 -389.43146 0 127000 -389.43146 -389.43146 -0.00064488834 -0.00048389469 -0.00040429533 -0.001046475 -389.43146 0 127018 -389.43146 -389.43146 -0.00048164094 0.00049575093 -0.001681793 -0.00025888076 -389.43146 0 Loop time of 0.309008 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 = -389.430992856 -389.431456857 -389.431456857 Force two-norm initial, final = 0.480754 2.49819e-06 Force max component initial, final = 0.475528 2.03235e-06 Final line search alpha, max atom move = 1 2.03235e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2494 | 0.2494 | 0.2494 | 0.0 | 80.71 Neigh | 0.017476 | 0.017476 | 0.017476 | 0.0 | 5.66 Comm | 0.010817 | 0.010817 | 0.010817 | 0.0 | 3.50 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.13 Other | | 0.03084 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14521 ave 14521 max 14521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14521 Ave neighs/atom = 125.181 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 : 127018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127018 -389.43411 -389.43411 -225.46718 -480.26053 -27.177372 -168.96365 -389.43411 0 127100 -389.4351 -389.4351 -2.6111187 6.0628023 -15.590234 1.6940761 -389.4351 0 127200 -389.43511 -389.43511 1.2351213 1.4304421 1.8021336 0.47278817 -389.43511 0 127300 -389.43511 -389.43511 0.11684546 0.13885967 0.11340037 0.098276341 -389.43511 0 127353 -389.43511 -389.43511 -0.017396036 -0.018635512 -0.01130653 -0.022246066 -389.43511 0 Loop time of 0.201752 on 1 procs for 335 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 = -389.434107524 -389.435106874 -389.435106874 Force two-norm initial, final = 0.620452 3.76869e-05 Force max component initial, final = 0.580479 2.68799e-05 Final line search alpha, max atom move = 1 2.68799e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16365 | 0.16365 | 0.16365 | 0.0 | 81.11 Neigh | 0.010337 | 0.010337 | 0.010337 | 0.0 | 5.12 Comm | 0.0070753 | 0.0070753 | 0.0070753 | 0.0 | 3.51 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.02 Modify | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.14 Other | | 0.02037 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 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 : 127353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127353 -389.44429 -389.44429 -178.41226 -341.07971 -12.022075 -182.13498 -389.44429 0 127400 -389.44502 -389.44502 -31.877032 -33.463391 -41.696766 -20.470939 -389.44502 0 127500 -389.44505 -389.44505 0.74650181 0.16991688 1.3267494 0.74283916 -389.44505 0 127600 -389.44505 -389.44505 0.89382987 2.0326569 0.16879214 0.48004055 -389.44505 0 127700 -389.44505 -389.44505 0.49309998 0.059326039 1.0145444 0.40542955 -389.44505 0 127800 -389.44505 -389.44505 0.10643779 0.10576825 0.10846786 0.10507725 -389.44505 0 127900 -389.44505 -389.44505 0.00038612983 0.00064557893 0.00042233302 9.0477538e-05 -389.44505 0 127908 -389.44505 -389.44505 -0.00031985708 2.5842942e-06 -0.0035839279 0.0026217723 -389.44505 0 Loop time of 0.325614 on 1 procs for 555 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 = -389.444290222 -389.445050826 -389.445050826 Force two-norm initial, final = 0.471753 5.58655e-06 Force max component initial, final = 0.412106 4.32815e-06 Final line search alpha, max atom move = 1 4.32815e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27219 | 0.27219 | 0.27219 | 0.0 | 83.59 Neigh | 0.0071962 | 0.0071962 | 0.0071962 | 0.0 | 2.21 Comm | 0.011311 | 0.011311 | 0.011311 | 0.0 | 3.47 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.03 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.13 Other | | 0.03441 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14545 ave 14545 max 14545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14545 Ave neighs/atom = 125.388 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 : 127908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127908 -389.45533 -389.45533 -104.92807 -189.62293 13.586058 -138.74733 -389.45533 0 128000 -389.45569 -389.45569 2.0976135 2.7682791 0.12609499 3.3984664 -389.45569 0 128100 -389.4557 -389.4557 1.4974829 0.006405633 2.2253964 2.2606466 -389.4557 0 128200 -389.4557 -389.4557 2.4453412 0.48692384 3.3881603 3.4609395 -389.4557 0 128300 -389.4557 -389.4557 0.72177744 1.2336347 0.64333589 0.2883617 -389.4557 0 128400 -389.4557 -389.4557 0.22664057 0.43541018 0.38450945 -0.13999793 -389.4557 0 128500 -389.4557 -389.4557 0.49172686 0.78239691 -0.011479844 0.70426352 -389.4557 0 128600 -389.4557 -389.4557 0.30235412 0.18850216 0.58697113 0.13158907 -389.4557 0 128700 -389.4557 -389.4557 0.036569761 0.089881747 -0.008807574 0.02863511 -389.4557 0 128800 -389.4557 -389.4557 0.002026613 0.0046934822 0.0016132265 -0.00022686981 -389.4557 0 128822 -389.4557 -389.4557 0.0057035547 0.014273436 -0.0039722262 0.0068094546 -389.4557 0 Loop time of 0.537152 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 = -389.45532569 -389.455703475 -389.455703475 Force two-norm initial, final = 0.287876 2.01531e-05 Force max component initial, final = 0.229047 1.72415e-05 Final line search alpha, max atom move = 1 1.72415e-05 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4484 | 0.4484 | 0.4484 | 0.0 | 83.48 Neigh | 0.012903 | 0.012903 | 0.012903 | 0.0 | 2.40 Comm | 0.018352 | 0.018352 | 0.018352 | 0.0 | 3.42 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.14 Other | | 0.0566 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14545 ave 14545 max 14545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14545 Ave neighs/atom = 125.388 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 : 128822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128822 -389.46259 -389.46259 -35.845481 -80.443354 42.316769 -69.409858 -389.46259 0 128900 -389.46269 -389.46269 2.0311131 2.0224311 1.8690372 2.2018711 -389.46269 0 129000 -389.46269 -389.46269 -0.003953215 0.034367612 -0.061484353 0.015257096 -389.46269 0 129100 -389.46269 -389.46269 -0.00022136862 -0.001460674 0.00064221458 0.0001543536 -389.46269 0 129200 -389.46269 -389.46269 -0.00024663508 -0.0025306032 -0.00080930403 0.0026000021 -389.46269 0 129300 -389.46269 -389.46269 -2.3204696e-06 -5.1217324e-06 -3.9990631e-06 2.1593866e-06 -389.46269 0 129400 -389.46269 -389.46269 2.8743974e-09 -6.6087357e-09 2.006857e-08 -4.8366423e-09 -389.46269 0 129424 -389.46269 -389.46269 9.2308987e-09 2.1095076e-08 5.8794804e-09 7.1813992e-10 -389.46269 0 Loop time of 0.358294 on 1 procs for 602 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 = -389.462593125 -389.462689295 -389.462689295 Force two-norm initial, final = 0.139971 2.82521e-11 Force max component initial, final = 0.0971521 2.54775e-11 Final line search alpha, max atom move = 1 2.54775e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30062 | 0.30062 | 0.30062 | 0.0 | 83.90 Neigh | 0.0076623 | 0.0076623 | 0.0076623 | 0.0 | 2.14 Comm | 0.012151 | 0.012151 | 0.012151 | 0.0 | 3.39 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.13 Other | | 0.03731 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14559 ave 14559 max 14559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14559 Ave neighs/atom = 125.509 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 : 129424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129424 -389.46345 -389.46345 29.464755 -0.085846553 76.071501 12.408611 -389.46345 0 129500 -389.46345 -389.46345 0.10787245 0.11028511 0.076494577 0.13683764 -389.46345 0 129600 -389.46345 -389.46345 0.0031745583 0.00509036 0.0048888338 -0.00045551886 -389.46345 0 129700 -389.46345 -389.46345 0.0044730658 0.0052220744 0.0045830302 0.0036140927 -389.46345 0 129800 -389.46345 -389.46345 -0.0001648499 -0.0003291388 -0.00031122921 0.00014581831 -389.46345 0 129817 -389.46345 -389.46345 -0.0003514418 -0.00030928552 -0.00034147879 -0.0004035611 -389.46345 0 Loop time of 0.239988 on 1 procs for 393 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.463446308 -389.463453007 -389.463453007 Force two-norm initial, final = 0.0931617 7.41845e-07 Force max component initial, final = 0.0918666 4.8738e-07 Final line search alpha, max atom move = 1 4.8738e-07 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20542 | 0.20542 | 0.20542 | 0.0 | 85.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078864 | 0.0078864 | 0.0078864 | 0.0 | 3.29 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.03 Modify | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.15 Other | | 0.02624 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 129817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129817 -389.45707 -389.45707 96.789679 70.02374 118.13373 102.21157 -389.45707 0 129900 -389.45728 -389.45728 -0.55698831 -0.76437876 -0.10322516 -0.80336101 -389.45728 0 130000 -389.45728 -389.45728 0.5164021 0.30001039 0.61955649 0.62963941 -389.45728 0 130100 -389.45728 -389.45728 0.42331593 0.55313731 0.55359846 0.16321203 -389.45728 0 130200 -389.45728 -389.45728 -0.066074297 -0.14840151 -0.052632829 0.0028114502 -389.45728 0 130300 -389.45728 -389.45728 0.096255301 0.13299381 0.013209714 0.14256238 -389.45728 0 130400 -389.45728 -389.45728 0.0050466359 0.041916051 -0.0008539679 -0.025922176 -389.45728 0 130500 -389.45728 -389.45728 0.023305343 0.033690586 0.017124036 0.019101408 -389.45728 0 130575 -389.45728 -389.45728 -2.4600939e-05 -0.00015070066 0.00011930653 -4.240869e-05 -389.45728 0 Loop time of 0.467629 on 1 procs for 758 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.457069343 -389.457276923 -389.457276923 Force two-norm initial, final = 0.209583 1.96243e-06 Force max component initial, final = 0.142668 4.37711e-07 Final line search alpha, max atom move = 1 4.37711e-07 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39289 | 0.39289 | 0.39289 | 0.0 | 84.02 Neigh | 0.0083439 | 0.0083439 | 0.0083439 | 0.0 | 1.78 Comm | 0.015848 | 0.015848 | 0.015848 | 0.0 | 3.39 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.13 Other | | 0.04982 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 130575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130575 -389.44489 -389.44489 153.20771 135.44734 167.06358 157.1122 -389.44489 0 130600 -389.4455 -389.4455 53.39852 45.60258 65.387721 49.205261 -389.4455 0 130700 -389.44556 -389.44556 -2.5871696 -1.3617582 -4.4467202 -1.9530303 -389.44556 0 130800 -389.44557 -389.44557 -1.6271476 -2.0296649 -2.0578944 -0.79388338 -389.44557 0 130900 -389.44557 -389.44557 -1.536084 -2.1085417 -1.3339664 -1.1657439 -389.44557 0 131000 -389.44557 -389.44557 -0.22667748 -0.43300742 -0.029340061 -0.21768496 -389.44557 0 131100 -389.44557 -389.44557 0.030177234 0.039779741 -0.033231229 0.083983189 -389.44557 0 131200 -389.44557 -389.44557 0.038753935 0.084558598 0.012175931 0.019527275 -389.44557 0 131300 -389.44557 -389.44557 -0.035813455 -0.06719064 -0.055737991 0.015488267 -389.44557 0 131370 -389.44557 -389.44557 7.8673991e-06 0.00016394188 -0.0002113935 7.1053813e-05 -389.44557 0 Loop time of 0.469529 on 1 procs for 795 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 = -389.444893322 -389.44557432 -389.44557432 Force two-norm initial, final = 0.327988 5.26454e-07 Force max component initial, final = 0.20179 2.55372e-07 Final line search alpha, max atom move = 1 2.55372e-07 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39166 | 0.39166 | 0.39166 | 0.0 | 83.42 Neigh | 0.013865 | 0.013865 | 0.013865 | 0.0 | 2.95 Comm | 0.015714 | 0.015714 | 0.015714 | 0.0 | 3.35 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.13 Other | | 0.04755 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 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 : 131370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131370 -389.43035 -389.43035 192.11216 192.28242 210.36105 173.69302 -389.43035 0 131400 -389.43151 -389.43151 -6.9770665 -34.111106 11.230334 1.9495722 -389.43151 0 131500 -389.43159 -389.43159 5.3003673 3.6031293 4.7443707 7.5536019 -389.43159 0 131600 -389.43159 -389.43159 0.61717883 1.3780251 -0.83316197 1.3066734 -389.43159 0 131700 -389.43159 -389.43159 0.4492084 0.082769633 0.67597279 0.58888277 -389.43159 0 131800 -389.43159 -389.43159 0.00090017789 0.0020850175 0.00063134187 -1.5825667e-05 -389.43159 0 131874 -389.43159 -389.43159 -3.2597436e-05 -0.00091515794 -0.00032423553 0.0011416012 -389.43159 0 Loop time of 0.321209 on 1 procs for 504 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 = -389.430354048 -389.431592039 -389.431592039 Force two-norm initial, final = 0.412721 1.82795e-06 Force max component initial, final = 0.254154 1.37954e-06 Final line search alpha, max atom move = 1 1.37954e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26279 | 0.26279 | 0.26279 | 0.0 | 81.81 Neigh | 0.013919 | 0.013919 | 0.013919 | 0.0 | 4.33 Comm | 0.011043 | 0.011043 | 0.011043 | 0.0 | 3.44 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.03 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.13 Other | | 0.03295 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 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 : 131874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131874 -389.41636 -389.41636 184.48229 185.73184 204.44622 163.2688 -389.41636 0 131900 -389.41768 -389.41768 -29.075705 -39.060816 2.7088319 -50.875131 -389.41768 0 132000 -389.4178 -389.4178 -1.1636372 -2.28794 -2.3288879 1.1259164 -389.4178 0 132100 -389.4178 -389.4178 -2.6264423 -4.5983543 -0.56180845 -2.7191642 -389.4178 0 132200 -389.4178 -389.4178 -0.7003065 0.1637204 -1.8504608 -0.41417916 -389.4178 0 132300 -389.4178 -389.4178 -0.05309715 -0.079852087 -0.10354171 0.024102344 -389.4178 0 132400 -389.4178 -389.4178 -0.002546897 -0.010383483 -0.0030817354 0.0058245275 -389.4178 0 132500 -389.4178 -389.4178 0.00024172387 0.00057406601 -0.00041182035 0.00056292594 -389.4178 0 132600 -389.4178 -389.4178 -1.6198006e-07 1.1089083e-06 1.5181087e-06 -3.1129573e-06 -389.4178 0 132700 -389.4178 -389.4178 -2.987724e-09 5.7780616e-08 -4.0019671e-09 -6.274182e-08 -389.4178 0 132800 -389.4178 -389.4178 -1.0304928e-09 -2.1866085e-09 8.7990499e-10 -1.784775e-09 -389.4178 0 132819 -389.4178 -389.4178 -1.2384801e-09 -1.2482079e-09 -1.9210783e-09 -5.4615426e-10 -389.4178 0 Loop time of 0.57145 on 1 procs for 945 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.416363264 -389.417803048 -389.417803048 Force two-norm initial, final = 0.39996 4.31312e-12 Force max component initial, final = 0.247096 2.32238e-12 Final line search alpha, max atom move = 1 2.32238e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47154 | 0.47154 | 0.47154 | 0.0 | 82.52 Neigh | 0.021444 | 0.021444 | 0.021444 | 0.0 | 3.75 Comm | 0.019367 | 0.019367 | 0.019367 | 0.0 | 3.39 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.14 Other | | 0.05814 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 Neighbor list builds = 65 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 : 132819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132819 -389.40239 -389.40239 159.5208 151.47099 178.23555 148.85585 -389.40239 0 132900 -389.40383 -389.40383 -4.1954344 -3.2196318 -4.6596711 -4.7070003 -389.40383 0 133000 -389.40385 -389.40385 0.54777998 0.57477138 0.57891165 0.48965692 -389.40385 0 133100 -389.40385 -389.40385 -0.0083159983 -0.0096019606 -0.0080970966 -0.0072489375 -389.40385 0 133200 -389.40385 -389.40385 5.1081163e-05 -0.00033389841 -1.6654869e-05 0.00050379677 -389.40385 0 133300 -389.40385 -389.40385 -7.4856211e-08 -3.2282347e-08 -9.9156951e-08 -9.3129336e-08 -389.40385 0 133331 -389.40385 -389.40385 -3.7644863e-07 -3.0963284e-07 -5.4018657e-07 -2.7952649e-07 -389.40385 0 Loop time of 0.34201 on 1 procs for 512 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 = -389.402392801 -389.403851628 -389.403851628 Force two-norm initial, final = 0.349916 8.25971e-10 Force max component initial, final = 0.215497 6.53271e-10 Final line search alpha, max atom move = 1 6.53271e-10 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.282 | 0.282 | 0.282 | 0.0 | 82.45 Neigh | 0.010619 | 0.010619 | 0.010619 | 0.0 | 3.10 Comm | 0.011759 | 0.011759 | 0.011759 | 0.0 | 3.44 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.14 Other | | 0.03706 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14508 ave 14508 max 14508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14508 Ave neighs/atom = 125.069 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 : 133331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133331 -389.38984 -389.38984 190.16699 198.02005 199.97748 172.50344 -389.38984 0 133400 -389.39159 -389.39159 11.923658 1.0117574 22.02571 12.733505 -389.39159 0 133500 -389.39163 -389.39163 2.6554339 5.7031913 -0.36664156 2.629752 -389.39163 0 133600 -389.39163 -389.39163 0.24674798 -0.12680942 0.30578545 0.5612679 -389.39163 0 133700 -389.39163 -389.39163 -0.49910427 -0.3725349 -0.66794171 -0.45683619 -389.39163 0 133768 -389.39163 -389.39163 0.0072961893 0.0067216996 0.0040908058 0.011076062 -389.39163 0 Loop time of 0.279614 on 1 procs for 437 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.389836158 -389.391629681 -389.391629681 Force two-norm initial, final = 0.414175 2.0063e-05 Force max component initial, final = 0.241871 1.33986e-05 Final line search alpha, max atom move = 1 1.33986e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21909 | 0.21909 | 0.21909 | 0.0 | 78.35 Neigh | 0.022544 | 0.022544 | 0.022544 | 0.0 | 8.06 Comm | 0.010186 | 0.010186 | 0.010186 | 0.0 | 3.64 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.03 Modify | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.13 Other | | 0.02736 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14508 ave 14508 max 14508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14508 Ave neighs/atom = 125.069 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 : 133768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133768 -389.3801 -389.3801 141.32089 127.97822 155.03457 140.94989 -389.3801 0 133800 -389.38123 -389.38123 -16.32478 -14.79738 -18.151637 -16.025321 -389.38123 0 133900 -389.38137 -389.38137 -2.7020233 -2.0190011 -2.1290585 -3.9580104 -389.38137 0 134000 -389.38138 -389.38138 -3.0353566 -4.0724196 -1.9721459 -3.0615043 -389.38138 0 134100 -389.38139 -389.38139 -2.3629515 -3.3204921 -2.2330825 -1.53528 -389.38139 0 134200 -389.38139 -389.38139 -0.25390082 0.5026627 -0.58785404 -0.67651113 -389.38139 0 134300 -389.38139 -389.38139 -0.01179799 0.080034876 -0.0098940124 -0.10553483 -389.38139 0 134327 -389.38139 -389.38139 0.016232546 0.016837033 0.011086494 0.020774112 -389.38139 0 Loop time of 0.339729 on 1 procs for 559 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 = -389.380100214 -389.381393986 -389.381393986 Force two-norm initial, final = 0.312678 3.80418e-05 Force max component initial, final = 0.187592 2.51386e-05 Final line search alpha, max atom move = 1 2.51386e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27832 | 0.27832 | 0.27832 | 0.0 | 81.92 Neigh | 0.014538 | 0.014538 | 0.014538 | 0.0 | 4.28 Comm | 0.01176 | 0.01176 | 0.01176 | 0.0 | 3.46 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.14 Other | | 0.03455 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 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 : 134327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134327 -389.36827 -389.36827 65.570871 27.797855 79.577007 89.33775 -389.36827 0 134400 -389.36902 -389.36902 -7.8996353 -6.4053343 -10.747968 -6.5456042 -389.36902 0 134500 -389.36903 -389.36903 0.058198358 0.03755795 0.016607587 0.12042954 -389.36903 0 134600 -389.36903 -389.36903 -0.00081410692 -0.0034551747 0.006916393 -0.005903539 -389.36903 0 134646 -389.36903 -389.36903 0.00019684455 0.00035087124 -0.0009620794 0.0012017418 -389.36903 0 Loop time of 0.215913 on 1 procs for 319 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.36826899 -389.369025283 -389.369025283 Force two-norm initial, final = 0.168204 2.53943e-06 Force max component initial, final = 0.108133 1.45454e-06 Final line search alpha, max atom move = 1 1.45454e-06 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1731 | 0.1731 | 0.1731 | 0.0 | 80.17 Neigh | 0.012493 | 0.012493 | 0.012493 | 0.0 | 5.79 Comm | 0.0076418 | 0.0076418 | 0.0076418 | 0.0 | 3.54 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.13 Other | | 0.02236 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 Neighbor list builds = 35 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 : 134646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134646 -389.35307 -389.35307 55.311997 40.3175 46.9061 78.712393 -389.35307 0 134700 -389.3537 -389.3537 -2.9696869 -1.6389813 -2.7422109 -4.5278685 -389.3537 0 134800 -389.35372 -389.35372 0.012292943 0.11780249 -0.14344825 0.062524597 -389.35372 0 134900 -389.35372 -389.35372 0.13861811 0.21856635 -0.063500272 0.26078825 -389.35372 0 135000 -389.35372 -389.35372 -0.039126593 -0.02473851 -0.048329752 -0.044311517 -389.35372 0 135100 -389.35372 -389.35372 0.0037413526 0.049201893 0.01884605 -0.056823885 -389.35372 0 135127 -389.35372 -389.35372 -0.015230627 -0.009597782 -0.015032122 -0.021061977 -389.35372 0 Loop time of 0.298479 on 1 procs for 481 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 = -389.353068661 -389.353721902 -389.353721902 Force two-norm initial, final = 0.141946 3.35031e-05 Force max component initial, final = 0.0952898 2.54967e-05 Final line search alpha, max atom move = 1 2.54967e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23695 | 0.23695 | 0.23695 | 0.0 | 79.39 Neigh | 0.021023 | 0.021023 | 0.021023 | 0.0 | 7.04 Comm | 0.010723 | 0.010723 | 0.010723 | 0.0 | 3.59 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.13 Other | | 0.02933 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 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 : 135127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135127 -389.33606 -389.33606 67.742361 76.951369 44.637337 81.638377 -389.33606 0 135200 -389.33669 -389.33669 -2.2969975 1.9010917 -10.234645 1.4425606 -389.33669 0 135300 -389.33672 -389.33672 0.14044038 0.12501799 0.18050626 0.11579689 -389.33672 0 135400 -389.33672 -389.33672 0.17392326 0.32018331 0.2578213 -0.056234851 -389.33672 0 135500 -389.33672 -389.33672 0.097927714 0.29979096 -0.10048419 0.094476367 -389.33672 0 135600 -389.33672 -389.33672 0.00071304589 0.00035385725 0.00081276549 0.00097251494 -389.33672 0 135654 -389.33672 -389.33672 0.00045747552 0.00038462648 0.00037583581 0.00061196427 -389.33672 0 Loop time of 0.323281 on 1 procs for 527 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 = -389.336060899 -389.336721473 -389.336721473 Force two-norm initial, final = 0.162934 1.45398e-06 Force max component initial, final = 0.0988489 7.40948e-07 Final line search alpha, max atom move = 1 7.40948e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2676 | 0.2676 | 0.2676 | 0.0 | 82.78 Neigh | 0.011171 | 0.011171 | 0.011171 | 0.0 | 3.46 Comm | 0.011027 | 0.011027 | 0.011027 | 0.0 | 3.41 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.13 Other | | 0.03298 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 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 : 135654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135654 -389.31949 -389.31949 103.29594 146.46809 58.824196 104.59553 -389.31949 0 135700 -389.3202 -389.3202 -1.8927575 -0.95529118 -4.4177665 -0.30521493 -389.3202 0 135800 -389.32033 -389.32033 1.0560124 1.2001249 0.38427694 1.5836353 -389.32033 0 135900 -389.32033 -389.32033 -0.046081081 -0.038094846 -0.091694979 -0.008453418 -389.32033 0 136000 -389.32033 -389.32033 0.020703407 0.050995858 -0.051026171 0.062140532 -389.32033 0 136100 -389.32033 -389.32033 -0.006210594 -0.041096396 0.047198803 -0.024734189 -389.32033 0 136165 -389.32033 -389.32033 -0.014154744 -0.0022427956 -0.027919497 -0.012301939 -389.32033 0 Loop time of 0.305337 on 1 procs for 511 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 = -389.319494063 -389.320328092 -389.320328092 Force two-norm initial, final = 0.240475 6.1532e-05 Force max component initial, final = 0.177384 3.38274e-05 Final line search alpha, max atom move = 1 3.38274e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24585 | 0.24585 | 0.24585 | 0.0 | 80.52 Neigh | 0.018707 | 0.018707 | 0.018707 | 0.0 | 6.13 Comm | 0.01068 | 0.01068 | 0.01068 | 0.0 | 3.50 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.14 Other | | 0.0296 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 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 : 136165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136165 -389.30691 -389.30691 165.68647 258.06612 79.162969 159.83033 -389.30691 0 136200 -389.30794 -389.30794 37.754477 188.28551 -78.626615 3.6045349 -389.30794 0 136300 -389.30837 -389.30837 -4.5534421 -3.9554672 -5.0141706 -4.6906885 -389.30837 0 136400 -389.30843 -389.30843 -3.2979315 -2.3042511 -2.8547454 -4.734798 -389.30843 0 136500 -389.30843 -389.30843 0.40853061 0.42829584 -0.3752822 1.1725782 -389.30843 0 136600 -389.30843 -389.30843 0.76705621 1.0098672 0.75637072 0.53493072 -389.30843 0 136700 -389.30843 -389.30843 0.5409278 0.67049492 0.65258048 0.299708 -389.30843 0 136800 -389.30843 -389.30843 0.057166455 0.0173413 0.062314167 0.091843898 -389.30843 0 136900 -389.30843 -389.30843 0.013963363 -0.22696263 0.10184916 0.16700356 -389.30843 0 137000 -389.30843 -389.30843 0.084937955 0.13605128 0.088033453 0.030729132 -389.30843 0 137026 -389.30843 -389.30843 0.053577533 0.096778244 0.042389742 0.021564614 -389.30843 0 Loop time of 0.507802 on 1 procs for 861 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.306913813 -389.308433684 -389.308433684 Force two-norm initial, final = 0.387557 0.000133813 Force max component initial, final = 0.31264 0.000117303 Final line search alpha, max atom move = 1 0.000117303 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42494 | 0.42494 | 0.42494 | 0.0 | 83.68 Neigh | 0.013144 | 0.013144 | 0.013144 | 0.0 | 2.59 Comm | 0.01702 | 0.01702 | 0.01702 | 0.0 | 3.35 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.14 Other | | 0.05184 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14407 Ave neighs/atom = 124.198 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 : 137026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137026 -389.3038 -389.3038 235.43457 350.36079 105.08256 250.86035 -389.3038 0 137100 -389.30659 -389.30659 56.739924 49.968067 64.773202 55.478504 -389.30659 0 137200 -389.30724 -389.30724 4.7931963 -6.3791735 4.3799543 16.378808 -389.30724 0 137300 -389.30725 -389.30725 0.030357775 0.024433472 0.070028223 -0.0033883699 -389.30725 0 137400 -389.30725 -389.30725 -0.00031161157 -0.00011422958 -0.0064973215 0.0056767164 -389.30725 0 137500 -389.30725 -389.30725 -0.00012522444 -0.0014082883 -0.00027970979 0.0013123248 -389.30725 0 137510 -389.30725 -389.30725 -3.9649331e-05 0.0013031116 -5.8319318e-05 -0.0013637403 -389.30725 0 Loop time of 0.327262 on 1 procs for 484 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 = -389.303797124 -389.307250335 -389.307250335 Force two-norm initial, final = 0.543285 2.46626e-06 Force max component initial, final = 0.424714 1.65232e-06 Final line search alpha, max atom move = 1 1.65232e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23783 | 0.23783 | 0.23783 | 0.0 | 72.67 Neigh | 0.047117 | 0.047117 | 0.047117 | 0.0 | 14.40 Comm | 0.012687 | 0.012687 | 0.012687 | 0.0 | 3.88 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.13 Other | | 0.02915 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 142 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 : 137510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137510 -389.31263 -389.31263 150.39216 120.21212 110.42855 220.53581 -389.31263 0 137600 -389.31375 -389.31375 23.584086 22.470012 33.756529 14.525716 -389.31375 0 137700 -389.31383 -389.31383 -0.75881815 2.6082938 -2.7498807 -2.1348676 -389.31383 0 137800 -389.31383 -389.31383 -0.0001682516 0.0087808969 0.0072356976 -0.016521349 -389.31383 0 137900 -389.31383 -389.31383 -6.8824964e-06 -6.0460528e-05 3.2083021e-06 3.6604736e-05 -389.31383 0 137966 -389.31383 -389.31383 -6.2147007e-08 -1.3136433e-06 1.522639e-06 -3.9543678e-07 -389.31383 0 Loop time of 0.307602 on 1 procs for 456 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 = -389.312629535 -389.313834934 -389.313834934 Force two-norm initial, final = 0.335918 5.15706e-09 Force max component initial, final = 0.267631 1.84889e-09 Final line search alpha, max atom move = 1 1.84889e-09 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22629 | 0.22629 | 0.22629 | 0.0 | 73.57 Neigh | 0.040371 | 0.040371 | 0.040371 | 0.0 | 13.12 Comm | 0.012001 | 0.012001 | 0.012001 | 0.0 | 3.90 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.12 Other | | 0.0285 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 124 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137966 -389.31829 -389.31829 52.074645 34.470699 60.651159 61.102078 -389.31829 0 138000 -389.31835 -389.31835 -8.8283701 -6.1555895 -9.292632 -11.036889 -389.31835 0 138100 -389.31836 -389.31836 -0.027011345 -0.29114125 0.38864404 -0.17853683 -389.31836 0 138200 -389.31836 -389.31836 -0.48956107 -0.60506235 -0.28944655 -0.5741743 -389.31836 0 138300 -389.31836 -389.31836 0.0034179762 -0.14620504 0.13636266 0.020096311 -389.31836 0 138400 -389.31836 -389.31836 0.089276512 0.10115863 0.10083713 0.06583377 -389.31836 0 138442 -389.31836 -389.31836 -0.002705986 0.0028249659 -0.0050446048 -0.0058983191 -389.31836 0 Loop time of 0.283912 on 1 procs for 476 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.318292135 -389.318361191 -389.318361191 Force two-norm initial, final = 0.113586 1.11558e-05 Force max component initial, final = 0.0741854 7.1613e-06 Final line search alpha, max atom move = 1 7.1613e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23533 | 0.23533 | 0.23533 | 0.0 | 82.89 Neigh | 0.0089188 | 0.0089188 | 0.0089188 | 0.0 | 3.14 Comm | 0.0097957 | 0.0097957 | 0.0097957 | 0.0 | 3.45 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.03 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.13 Other | | 0.02943 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 138442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138442 -389.31847 -389.31847 -34.696486 -2.8273624 -17.602707 -83.659389 -389.31847 0 138500 -389.31853 -389.31853 2.5102939 3.9073497 4.7293578 -1.1058258 -389.31853 0 138600 -389.31854 -389.31854 0.37911857 0.54795901 0.24012059 0.34927611 -389.31854 0 138700 -389.31854 -389.31854 1.0817426 2.6608375 0.22201379 0.36237659 -389.31854 0 138800 -389.31854 -389.31854 -0.065949872 0.16379349 -0.77082827 0.40918516 -389.31854 0 138900 -389.31854 -389.31854 -0.047493719 0.028200822 -0.12674264 -0.043939338 -389.31854 0 139000 -389.31854 -389.31854 -0.014320602 -0.055225309 0.0093110787 0.0029524242 -389.31854 0 139100 -389.31854 -389.31854 0.03837955 0.046228707 -0.020732265 0.089642207 -389.31854 0 139200 -389.31854 -389.31854 -0.0001170997 -0.00010551026 -3.5965757e-06 -0.00024219226 -389.31854 0 139208 -389.31854 -389.31854 0.0030655541 -0.0053390472 -0.0058951781 0.020430888 -389.31854 0 Loop time of 0.450147 on 1 procs for 766 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 = -389.318466312 -389.318536007 -389.318536007 Force two-norm initial, final = 0.104399 2.67791e-05 Force max component initial, final = 0.101583 2.48101e-05 Final line search alpha, max atom move = 1 2.48101e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37306 | 0.37306 | 0.37306 | 0.0 | 82.88 Neigh | 0.014186 | 0.014186 | 0.014186 | 0.0 | 3.15 Comm | 0.015603 | 0.015603 | 0.015603 | 0.0 | 3.47 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.14 Other | | 0.04655 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 139208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139208 -389.3142 -389.3142 -96.542041 -32.41854 -87.872004 -169.33558 -389.3142 0 139300 -389.31456 -389.31456 -0.85703233 -1.3129859 -1.7393305 0.48121938 -389.31456 0 139400 -389.31458 -389.31458 0.33423814 0.35263266 0.31068905 0.33939271 -389.31458 0 139500 -389.31458 -389.31458 0.10145518 -0.045482249 0.32111541 0.028732371 -389.31458 0 139600 -389.31458 -389.31458 -0.50655424 -0.79609763 -0.57223058 -0.1513345 -389.31458 0 139700 -389.31458 -389.31458 -0.00036702107 -0.0051193599 0.0082203362 -0.0042020396 -389.31458 0 139800 -389.31458 -389.31458 -5.588591e-08 5.7899083e-08 -1.0379438e-06 8.1238697e-07 -389.31458 0 139899 -389.31458 -389.31458 -8.0903894e-07 -1.1299764e-06 -1.6784728e-06 3.8133241e-07 -389.31458 0 Loop time of 0.446496 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 = -389.314196321 -389.31457858 -389.31457858 Force two-norm initial, final = 0.23661 2.51979e-09 Force max component initial, final = 0.205598 2.03747e-09 Final line search alpha, max atom move = 1 2.03747e-09 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34786 | 0.34786 | 0.34786 | 0.0 | 77.91 Neigh | 0.036751 | 0.036751 | 0.036751 | 0.0 | 8.23 Comm | 0.016574 | 0.016574 | 0.016574 | 0.0 | 3.71 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.13 Other | | 0.04464 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 116 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 : 139899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139899 -389.30782 -389.30782 -177.6442 -153.36353 -124.50278 -255.06629 -389.30782 0 139900 -389.30785 -389.30785 11.700758 32.553365 53.801359 -51.252449 -389.30785 0 140000 -389.30904 -389.30904 -0.43170673 4.30981 -3.9365157 -1.6684144 -389.30904 0 140100 -389.30907 -389.30907 1.7268487 0.14074533 3.5808503 1.4589505 -389.30907 0 140200 -389.30907 -389.30907 1.0960264 1.5094176 1.6954825 0.083179049 -389.30907 0 140300 -389.30908 -389.30908 -0.27238076 -1.6998329 1.8300986 -0.94740798 -389.30908 0 140400 -389.30908 -389.30908 -0.21707902 -0.32387287 -0.24905719 -0.078306995 -389.30908 0 140500 -389.30908 -389.30908 -0.055967666 -0.11348259 -0.072268035 0.017847629 -389.30908 0 140600 -389.30908 -389.30908 -0.12197356 -0.053656428 -0.11943819 -0.19282606 -389.30908 0 140700 -389.30908 -389.30908 0.00091000736 0.00091000351 0.00082678155 0.00099323702 -389.30908 0 140800 -389.30908 -389.30908 -1.2391654e-06 6.0647141e-06 -9.2388365e-06 -5.4337393e-07 -389.30908 0 140900 -389.30908 -389.30908 -3.7386178e-08 -3.4959176e-08 -4.8629548e-08 -2.8569811e-08 -389.30908 0 140973 -389.30908 -389.30908 1.1462368e-08 1.3221409e-08 1.8266818e-08 2.8988773e-09 -389.30908 0 Loop time of 0.63504 on 1 procs for 1074 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 = -389.307818168 -389.309076928 -389.309076928 Force two-norm initial, final = 0.394934 3.49362e-11 Force max component initial, final = 0.309618 2.21607e-11 Final line search alpha, max atom move = 1 2.21607e-11 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53034 | 0.53034 | 0.53034 | 0.0 | 83.51 Neigh | 0.015464 | 0.015464 | 0.015464 | 0.0 | 2.44 Comm | 0.021608 | 0.021608 | 0.021608 | 0.0 | 3.40 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.14 Other | | 0.06659 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 140973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140973 -389.30764 -389.30764 -282.54754 -347.25058 -126.95928 -373.43276 -389.30764 0 141000 -389.30996 -389.30996 134.39685 114.3314 208.02138 80.837766 -389.30996 0 141100 -389.31159 -389.31159 -3.6865788 14.597987 -28.783572 3.1258488 -389.31159 0 141200 -389.31162 -389.31162 1.1213925 1.59268 -0.11533908 1.8868366 -389.31162 0 141300 -389.31162 -389.31162 0.46813112 0.97049018 0.21553188 0.21837131 -389.31162 0 141400 -389.31162 -389.31162 -0.19151583 0.39496538 -0.65381693 -0.31569594 -389.31162 0 141500 -389.31162 -389.31162 -0.051909313 -0.17442492 -0.054699208 0.073396192 -389.31162 0 141600 -389.31162 -389.31162 -0.020391276 -0.0079672568 -0.0159005 -0.03730607 -389.31162 0 141700 -389.31162 -389.31162 -0.0056742501 -0.006910591 -0.0096210864 -0.00049107299 -389.31162 0 141749 -389.31162 -389.31162 0.0027212211 0.002928389 0.0023786295 0.0028566448 -389.31162 0 Loop time of 0.505067 on 1 procs for 776 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 = -389.307639325 -389.311624012 -389.311624012 Force two-norm initial, final = 0.64308 8.08128e-06 Force max component initial, final = 0.453076 3.54928e-06 Final line search alpha, max atom move = 1 3.54928e-06 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40003 | 0.40003 | 0.40003 | 0.0 | 79.20 Neigh | 0.034352 | 0.034352 | 0.034352 | 0.0 | 6.80 Comm | 0.018152 | 0.018152 | 0.018152 | 0.0 | 3.59 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.13 Other | | 0.05174 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 106 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 : 141749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141749 -389.32126 -389.32126 -242.59317 -251.3055 -106.10266 -370.37134 -389.32126 0 141800 -389.32375 -389.32375 31.592819 26.593366 40.563312 27.621781 -389.32375 0 141900 -389.32454 -389.32454 -4.0857125 -2.4441058 -2.7341573 -7.0788744 -389.32454 0 142000 -389.32457 -389.32457 0.12958676 0.12846633 0.1324569 0.12783707 -389.32457 0 142100 -389.32457 -389.32457 0.66072968 0.67175992 0.66249432 0.6479348 -389.32457 0 142200 -389.32457 -389.32457 0.00068477431 -0.032153921 0.0045637731 0.029644471 -389.32457 0 142300 -389.32457 -389.32457 2.5749376e-05 2.851397e-05 2.61403e-05 2.2593858e-05 -389.32457 0 142313 -389.32457 -389.32457 -2.7533973e-06 -8.4978513e-06 -6.1783595e-06 6.4160189e-06 -389.32457 0 Loop time of 0.366657 on 1 procs for 564 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 = -389.321260648 -389.324570404 -389.324570404 Force two-norm initial, final = 0.564486 1.76567e-08 Force max component initial, final = 0.448913 1.02912e-08 Final line search alpha, max atom move = 1 1.02912e-08 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28023 | 0.28023 | 0.28023 | 0.0 | 76.43 Neigh | 0.036484 | 0.036484 | 0.036484 | 0.0 | 9.95 Comm | 0.013667 | 0.013667 | 0.013667 | 0.0 | 3.73 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.13 Other | | 0.03573 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14434 ave 14434 max 14434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14434 Ave neighs/atom = 124.431 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 : 142313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142313 -389.3395 -389.3395 -179.68738 -138.78626 -81.868967 -318.40691 -389.3395 0 142400 -389.34137 -389.34137 -10.770046 -34.435557 -3.2892912 5.4147094 -389.34137 0 142500 -389.3415 -389.3415 0.14945329 -1.036718 1.1385525 0.34652541 -389.3415 0 142600 -389.3415 -389.3415 0.21186947 0.59330851 0.074476262 -0.032176364 -389.3415 0 142700 -389.3415 -389.3415 -0.016978352 0.011596911 -0.0354503 -0.027081666 -389.3415 0 142800 -389.3415 -389.3415 0.0047308015 0.0027360553 0.0014701595 0.0099861896 -389.3415 0 142857 -389.3415 -389.3415 -0.002575856 -0.0017288429 0.0010476752 -0.0070464003 -389.3415 0 Loop time of 0.349581 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 = -389.339495278 -389.341501642 -389.341501642 Force two-norm initial, final = 0.440856 1.75572e-05 Force max component initial, final = 0.385638 8.53616e-06 Final line search alpha, max atom move = 1 8.53616e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27224 | 0.27224 | 0.27224 | 0.0 | 77.88 Neigh | 0.029232 | 0.029232 | 0.029232 | 0.0 | 8.36 Comm | 0.01276 | 0.01276 | 0.01276 | 0.0 | 3.65 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.13 Other | | 0.03482 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 Neighbor list builds = 91 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 : 142857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142857 -389.3565 -389.3565 -153.79832 -83.667941 -65.523299 -312.20373 -389.3565 0 142900 -389.35809 -389.35809 -13.929671 -66.911133 21.744766 3.3773538 -389.35809 0 143000 -389.35826 -389.35826 6.2975848 4.4048276 10.724744 3.7631829 -389.35826 0 143100 -389.35827 -389.35827 1.1176124 0.87312058 1.675677 0.8040396 -389.35827 0 143200 -389.35827 -389.35827 1.3353195 1.1033159 0.55055404 2.3520887 -389.35827 0 143300 -389.35827 -389.35827 -0.050824077 -0.10851229 0.057128029 -0.10108796 -389.35827 0 143392 -389.35827 -389.35827 -0.00013828682 -0.00014201538 -0.00014445281 -0.00012839228 -389.35827 0 Loop time of 0.327677 on 1 procs for 535 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.356502857 -389.358271766 -389.358271766 Force two-norm initial, final = 0.409408 3.36383e-07 Force max component initial, final = 0.377951 1.74796e-07 Final line search alpha, max atom move = 1 1.74796e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26124 | 0.26124 | 0.26124 | 0.0 | 79.72 Neigh | 0.021116 | 0.021116 | 0.021116 | 0.0 | 6.44 Comm | 0.011824 | 0.011824 | 0.011824 | 0.0 | 3.61 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.13 Other | | 0.03299 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 Neighbor list builds = 59 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143392 -389.37074 -389.37074 -155.72395 -63.728185 -79.059024 -324.38465 -389.37074 0 143400 -389.37183 -389.37183 -64.794262 -76.329555 -120.7663 2.713073 -389.37183 0 143500 -389.37256 -389.37256 -13.80172 -10.89407 -16.72165 -13.78944 -389.37256 0 143600 -389.37264 -389.37264 0.14517531 0.31861323 0.66057859 -0.54366588 -389.37264 0 143700 -389.37264 -389.37264 0.1756042 0.06197775 0.20973407 0.25510077 -389.37264 0 143800 -389.37264 -389.37264 0.042627425 0.047654455 0.045215329 0.035012492 -389.37264 0 143900 -389.37264 -389.37264 0.0005415925 0.0091368892 -0.0040357133 -0.0034763984 -389.37264 0 144000 -389.37264 -389.37264 3.4964349e-06 -3.0561626e-05 3.1979832e-05 9.0710988e-06 -389.37264 0 144100 -389.37264 -389.37264 -1.1869976e-07 -1.9730644e-06 -3.1971525e-07 1.9366803e-06 -389.37264 0 144200 -389.37264 -389.37264 -1.081143e-07 -1.0420515e-07 -1.4116017e-07 -7.8977567e-08 -389.37264 0 144300 -389.37264 -389.37264 -2.1395776e-09 -4.8515455e-09 -5.401998e-10 -1.0269876e-09 -389.37264 0 144349 -389.37264 -389.37264 1.2134736e-09 -5.8723642e-10 2.9188915e-09 1.3087657e-09 -389.37264 0 Loop time of 0.577489 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 = -389.370739845 -389.372636725 -389.372636725 Force two-norm initial, final = 0.422881 4.64047e-12 Force max component initial, final = 0.392558 3.53101e-12 Final line search alpha, max atom move = 1 3.53101e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47333 | 0.47333 | 0.47333 | 0.0 | 81.96 Neigh | 0.023124 | 0.023124 | 0.023124 | 0.0 | 4.00 Comm | 0.020078 | 0.020078 | 0.020078 | 0.0 | 3.48 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.03 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.13 Other | | 0.06001 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14504 ave 14504 max 14504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14504 Ave neighs/atom = 125.034 Neighbor list builds = 65 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 : 144349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144349 -389.38156 -389.38156 -185.13384 -84.657922 -124.76709 -345.9765 -389.38156 0 144400 -389.38364 -389.38364 -3.7209594 -5.5219144 -4.8851964 -0.75576748 -389.38364 0 144500 -389.38387 -389.38387 -0.24736498 -2.242956 2.2303367 -0.72947565 -389.38387 0 144600 -389.38387 -389.38387 -0.42284854 -0.27232882 -0.19792069 -0.79829612 -389.38387 0 144700 -389.38387 -389.38387 -0.024465668 -0.049001547 0.057223318 -0.081618776 -389.38387 0 144800 -389.38387 -389.38387 0.014312426 0.015434583 0.0074160234 0.020086671 -389.38387 0 144900 -389.38387 -389.38387 -0.0031114837 -0.015451473 0.019146765 -0.013029743 -389.38387 0 144989 -389.38387 -389.38387 -0.010277659 -0.011076883 -0.0098452565 -0.0099108369 -389.38387 0 Loop time of 0.38825 on 1 procs for 640 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381555646 -389.383866609 -389.383866609 Force two-norm initial, final = 0.46953 2.243e-05 Force max component initial, final = 0.418544 1.33927e-05 Final line search alpha, max atom move = 1 1.33927e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30461 | 0.30461 | 0.30461 | 0.0 | 78.46 Neigh | 0.030204 | 0.030204 | 0.030204 | 0.0 | 7.78 Comm | 0.01435 | 0.01435 | 0.01435 | 0.0 | 3.70 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.13 Other | | 0.03849 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14509 ave 14509 max 14509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14509 Ave neighs/atom = 125.078 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 : 144989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144989 -389.39265 -389.39265 -329.27108 -253.47694 -204.30501 -530.03129 -389.39265 0 145000 -389.39598 -389.39598 -222.06499 -341.28711 -362.86185 37.953986 -389.39598 0 145100 -389.39871 -389.39871 -12.086537 22.17895 -38.803306 -19.635256 -389.39871 0 145200 -389.39879 -389.39879 -0.075025544 -0.18351846 0.087689006 -0.12924717 -389.39879 0 145300 -389.39879 -389.39879 0.047047634 -0.12409666 0.17253017 0.092709393 -389.39879 0 145400 -389.39879 -389.39879 -0.0060013286 -0.0021266739 0.0043394459 -0.020216758 -389.39879 0 145500 -389.39879 -389.39879 -3.0888417e-05 9.5978644e-05 0.00034909409 -0.00053773799 -389.39879 0 145600 -389.39879 -389.39879 -3.0732761e-07 -2.4600425e-07 5.1652554e-07 -1.1925041e-06 -389.39879 0 145700 -389.39879 -389.39879 8.5227339e-09 -1.4229674e-08 -1.3761999e-08 5.3559874e-08 -389.39879 0 145800 -389.39879 -389.39879 8.3928028e-09 5.6971467e-09 7.2432056e-09 1.2238056e-08 -389.39879 0 145851 -389.39879 -389.39879 1.38694e-09 8.9971188e-10 -6.5639935e-10 3.9175075e-09 -389.39879 0 Loop time of 0.541736 on 1 procs for 862 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 = -389.392653584 -389.398789509 -389.398789509 Force two-norm initial, final = 0.766104 5.19071e-12 Force max component initial, final = 0.640943 4.73838e-12 Final line search alpha, max atom move = 1 4.73838e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44115 | 0.44115 | 0.44115 | 0.0 | 81.43 Neigh | 0.022807 | 0.022807 | 0.022807 | 0.0 | 4.21 Comm | 0.019412 | 0.019412 | 0.019412 | 0.0 | 3.58 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.03 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.14 Other | | 0.05745 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14517 ave 14517 max 14517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14517 Ave neighs/atom = 125.147 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 : 145851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145851 -389.42072 -389.42072 -432.40526 -297.58715 -206.87208 -792.75655 -389.42072 0 145900 -389.42987 -389.42987 42.42735 -1.6722555 17.629034 111.32527 -389.42987 0 146000 -389.43117 -389.43117 5.1775857 7.7767709 3.6792153 4.0767708 -389.43117 0 146100 -389.43125 -389.43125 0.39743789 -0.34318141 0.41646048 1.1190346 -389.43125 0 146200 -389.43126 -389.43126 -0.073771296 -0.25943821 -0.09960704 0.13773136 -389.43126 0 146300 -389.43126 -389.43126 -0.0123833 0.00030029102 -0.031214785 -0.0062354058 -389.43126 0 146360 -389.43126 -389.43126 -0.021616254 -0.02697128 -0.017645089 -0.020232393 -389.43126 0 Loop time of 0.326863 on 1 procs for 509 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 = -389.420723651 -389.431257116 -389.431257116 Force two-norm initial, final = 1.06877 5.48826e-05 Force max component initial, final = 0.957773 3.25449e-05 Final line search alpha, max atom move = 1 3.25449e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24399 | 0.24399 | 0.24399 | 0.0 | 74.65 Neigh | 0.039045 | 0.039045 | 0.039045 | 0.0 | 11.95 Comm | 0.012507 | 0.012507 | 0.012507 | 0.0 | 3.83 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.14 Other | | 0.0308 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 124 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 : 146360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146360 -389.4677 -389.4677 -399.9616 -267.59028 -203.20029 -729.09423 -389.4677 0 146400 -389.47413 -389.47413 -24.62105 -26.715288 -25.032412 -22.115451 -389.47413 0 146500 -389.47507 -389.47507 -4.1411136 -6.9304476 2.0015992 -7.4944924 -389.47507 0 146600 -389.47508 -389.47508 0.67187204 0.52544914 0.58038946 0.90977753 -389.47508 0 146700 -389.47508 -389.47508 -0.19383 0.014330207 -0.37766298 -0.21815724 -389.47508 0 146800 -389.47508 -389.47508 -0.012086833 -0.0056669599 -0.022377595 -0.0082159449 -389.47508 0 146900 -389.47508 -389.47508 -0.24240136 -0.19002764 -0.13049836 -0.40667808 -389.47508 0 147000 -389.47508 -389.47508 -0.016704966 -0.032362217 -0.016778321 -0.00097435946 -389.47508 0 147100 -389.47508 -389.47508 0.00039852968 0.0034241306 -0.0072237146 0.0049951731 -389.47508 0 147161 -389.47508 -389.47508 0.010014218 0.022148864 0.0055510458 0.0023427426 -389.47508 0 Loop time of 0.500441 on 1 procs for 801 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.467700595 -389.475081624 -389.475081624 Force two-norm initial, final = 0.986554 2.78522e-05 Force max component initial, final = 0.879931 2.67077e-05 Final line search alpha, max atom move = 1 2.67077e-05 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39402 | 0.39402 | 0.39402 | 0.0 | 78.73 Neigh | 0.037525 | 0.037525 | 0.037525 | 0.0 | 7.50 Comm | 0.018368 | 0.018368 | 0.018368 | 0.0 | 3.67 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.13 Other | | 0.04975 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 123 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 : 147161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147161 -389.51743 -389.51743 -370.50294 -278.15741 -215.41074 -617.94067 -389.51743 0 147200 -389.5221 -389.5221 -26.792242 -37.04582 -31.620706 -11.7102 -389.5221 0 147300 -389.52257 -389.52257 -2.7097074 -3.0871984 -0.8544639 -4.1874599 -389.52257 0 147400 -389.52258 -389.52258 -0.14528672 1.4476444 -1.4089075 -0.47459706 -389.52258 0 147500 -389.52258 -389.52258 -0.19387915 -0.037547885 -0.37750407 -0.16658549 -389.52258 0 147600 -389.52258 -389.52258 -0.0001150556 -6.6065279e-05 7.9181994e-05 -0.00035828351 -389.52258 0 147700 -389.52258 -389.52258 1.1116929e-05 -4.839421e-05 2.2292827e-05 5.9452169e-05 -389.52258 0 147778 -389.52258 -389.52258 1.4705933e-06 2.1822984e-06 -1.045798e-06 3.2752796e-06 -389.52258 0 Loop time of 0.406893 on 1 procs for 617 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 = -389.517429562 -389.522578505 -389.522578505 Force two-norm initial, final = 0.875217 5.55691e-09 Force max component initial, final = 0.745211 3.95004e-09 Final line search alpha, max atom move = 1 3.95004e-09 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31716 | 0.31716 | 0.31716 | 0.0 | 77.95 Neigh | 0.033124 | 0.033124 | 0.033124 | 0.0 | 8.14 Comm | 0.015131 | 0.015131 | 0.015131 | 0.0 | 3.72 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.14 Other | | 0.04081 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 108 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 : 147778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147778 -389.56223 -389.56223 -273.27287 -205.68639 -155.75062 -458.38158 -389.56223 0 147800 -389.56461 -389.56461 -9.4079846 21.028559 84.689574 -133.94209 -389.56461 0 147900 -389.56502 -389.56502 2.0210253 1.8857748 -1.4457306 5.6230318 -389.56502 0 148000 -389.56502 -389.56502 0.98914853 1.0069786 0.36365938 1.5968076 -389.56502 0 148100 -389.56502 -389.56502 0.090360816 0.24659796 0.12321224 -0.098727756 -389.56502 0 148200 -389.56502 -389.56502 -0.060736714 -0.41564636 -0.39655174 0.62998795 -389.56502 0 148300 -389.56502 -389.56502 -0.0012856553 -0.0054595413 -0.0023102833 0.0039128586 -389.56502 0 148400 -389.56502 -389.56502 -0.00020907074 -0.00028899286 -0.00010476733 -0.00023345204 -389.56502 0 148500 -389.56502 -389.56502 -1.4851138e-08 3.4032296e-07 1.2111337e-07 -5.0598974e-07 -389.56502 0 148600 -389.56502 -389.56502 6.0041093e-09 6.8515689e-08 -5.5635817e-08 5.1324568e-09 -389.56502 0 148630 -389.56502 -389.56502 5.5253062e-09 2.4429753e-09 7.193572e-09 6.9393711e-09 -389.56502 0 Loop time of 0.521403 on 1 procs for 852 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 = -389.562233475 -389.565019172 -389.565019172 Force two-norm initial, final = 0.648616 1.42509e-11 Force max component initial, final = 0.552457 8.66631e-12 Final line search alpha, max atom move = 1 8.66631e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42345 | 0.42345 | 0.42345 | 0.0 | 81.21 Neigh | 0.025031 | 0.025031 | 0.025031 | 0.0 | 4.80 Comm | 0.018472 | 0.018472 | 0.018472 | 0.0 | 3.54 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.14 Other | | 0.0536 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 84 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 : 148630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148630 -389.59354 -389.59354 -169.92282 -137.2316 -88.426769 -284.11008 -389.59354 0 148700 -389.59457 -389.59457 3.4123826 2.8885399 8.8542403 -1.5056324 -389.59457 0 148800 -389.59458 -389.59458 1.4711462 2.5323987 0.56283596 1.3182039 -389.59458 0 148900 -389.59459 -389.59459 1.2682849 1.8268594 0.14851289 1.8294823 -389.59459 0 149000 -389.59459 -389.59459 3.4088714 3.4343694 1.8941043 4.8981406 -389.59459 0 149100 -389.59459 -389.59459 -0.18370043 -0.43608535 0.15058798 -0.26560392 -389.59459 0 149200 -389.59459 -389.59459 -0.068947975 -0.08080603 -0.13797318 0.011935284 -389.59459 0 149300 -389.59459 -389.59459 -0.028588011 -0.011969137 -0.030899647 -0.04289525 -389.59459 0 149400 -389.59459 -389.59459 -0.0011336656 -0.00056684012 -0.0011772558 -0.0016569008 -389.59459 0 149434 -389.59459 -389.59459 5.2684969e-05 0.00058579452 -3.2660184e-05 -0.00039507942 -389.59459 0 Loop time of 0.49358 on 1 procs for 804 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 = -389.59354288 -389.594591888 -389.594591888 Force two-norm initial, final = 0.404231 9.49505e-07 Force max component initial, final = 0.342281 7.05571e-07 Final line search alpha, max atom move = 1 7.05571e-07 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39698 | 0.39698 | 0.39698 | 0.0 | 80.43 Neigh | 0.026206 | 0.026206 | 0.026206 | 0.0 | 5.31 Comm | 0.017881 | 0.017881 | 0.017881 | 0.0 | 3.62 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.03 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.14 Other | | 0.05171 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 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 : 149434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149434 -389.6071 -389.6071 -77.624418 -85.586411 -33.66922 -113.61762 -389.6071 0 149500 -389.60725 -389.60725 -4.3805508 -3.6319871 -5.0882558 -4.4214094 -389.60725 0 149600 -389.60725 -389.60725 0.67660253 0.17564131 0.99151914 0.86264713 -389.60725 0 149700 -389.60726 -389.60726 0.14995715 0.9915919 -0.63696024 0.095239799 -389.60726 0 149800 -389.60726 -389.60726 -0.091427292 -0.11789877 -0.063764471 -0.092618636 -389.60726 0 149900 -389.60726 -389.60726 0.0072373547 -0.023751257 0.026812562 0.018650759 -389.60726 0 149903 -389.60726 -389.60726 0.0042935909 -0.0024316552 -0.0075836445 0.022896072 -389.60726 0 Loop time of 0.260236 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 = -389.607096271 -389.607255538 -389.607255538 Force two-norm initial, final = 0.179329 2.99409e-05 Force max component initial, final = 0.136848 2.75772e-05 Final line search alpha, max atom move = 1 2.75772e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22127 | 0.22127 | 0.22127 | 0.0 | 85.03 Neigh | 0.0018353 | 0.0018353 | 0.0018353 | 0.0 | 0.71 Comm | 0.008795 | 0.008795 | 0.008795 | 0.0 | 3.38 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.14 Other | | 0.02789 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149903 -389.60284 -389.60284 3.3565236 -37.47519 7.3655256 40.179235 -389.60284 0 150000 -389.60286 -389.60286 -0.75325401 -0.79952889 -0.72832055 -0.73191258 -389.60286 0 150093 -389.60286 -389.60286 0.0014679591 0.00072079821 0.0013936283 0.0022894509 -389.60286 0 Loop time of 0.115581 on 1 procs for 190 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 = -389.602835054 -389.602862287 -389.602862287 Force two-norm initial, final = 0.068379 6.46422e-06 Force max component initial, final = 0.0483895 2.75713e-06 Final line search alpha, max atom move = 1 2.75713e-06 Iterations, force evaluations = 190 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097003 | 0.097003 | 0.097003 | 0.0 | 83.93 Neigh | 0.0019629 | 0.0019629 | 0.0019629 | 0.0 | 1.70 Comm | 0.0039814 | 0.0039814 | 0.0039814 | 0.0 | 3.44 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.01 Modify | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.18 Other | | 0.01242 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 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 : 150093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150093 -389.57852 -389.57852 116.27829 42.586287 89.205439 217.04315 -389.57852 0 150100 -389.57891 -389.57891 -9.8448199 -5.0753512 -6.9751399 -17.483969 -389.57891 0 150200 -389.57911 -389.57911 3.3443068 8.8900494 -2.405752 3.5486232 -389.57911 0 150300 -389.57911 -389.57911 0.27333329 -0.0028297667 0.57004453 0.25278511 -389.57911 0 150400 -389.57911 -389.57911 0.034584987 0.029802026 0.050060093 0.023892843 -389.57911 0 150500 -389.57911 -389.57911 -0.13506112 -0.13812873 -0.098534901 -0.16851972 -389.57911 0 150600 -389.57911 -389.57911 -0.0029453021 -0.0022074648 -0.0034528839 -0.0031755577 -389.57911 0 150700 -389.57911 -389.57911 -3.066546e-05 -2.873055e-05 -3.5072821e-05 -2.8193009e-05 -389.57911 0 150800 -389.57911 -389.57911 1.573296e-08 8.3889506e-08 -2.6406964e-08 -1.0283661e-08 -389.57911 0 150900 -389.57911 -389.57911 2.5593993e-09 1.0882294e-08 -8.5158107e-09 5.3117145e-09 -389.57911 0 150914 -389.57911 -389.57911 5.1517298e-09 -1.6637625e-08 1.8953794e-08 1.3139021e-08 -389.57911 0 Loop time of 0.497362 on 1 procs for 821 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 = -389.578515602 -389.579112364 -389.579112364 Force two-norm initial, final = 0.295312 3.54355e-11 Force max component initial, final = 0.261396 2.28302e-11 Final line search alpha, max atom move = 1 2.28302e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40937 | 0.40937 | 0.40937 | 0.0 | 82.31 Neigh | 0.017952 | 0.017952 | 0.017952 | 0.0 | 3.61 Comm | 0.017269 | 0.017269 | 0.017269 | 0.0 | 3.47 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.14 Other | | 0.05197 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14617 ave 14617 max 14617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14617 Ave neighs/atom = 126.009 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 : 150914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150914 -389.55777 -389.55777 83.440122 31.108483 23.579403 195.63248 -389.55777 0 151000 -389.55826 -389.55826 -1.7067144 -1.5750824 -2.3133302 -1.2317304 -389.55826 0 151100 -389.55827 -389.55827 -1.227591 -0.62312686 -2.476844 -0.5828023 -389.55827 0 151200 -389.55827 -389.55827 -0.65483317 -0.65493845 -0.68214491 -0.62741615 -389.55827 0 151300 -389.55827 -389.55827 -0.16067858 0.54315385 -0.28431464 -0.74087496 -389.55827 0 151400 -389.55827 -389.55827 -0.033968382 -0.034910092 -0.03313768 -0.033857376 -389.55827 0 151500 -389.55827 -389.55827 -6.0052545e-05 9.6193724e-05 -0.00087333785 0.00059698649 -389.55827 0 151543 -389.55827 -389.55827 0.00010392793 0.00011009669 0.00010320286 9.848424e-05 -389.55827 0 Loop time of 0.395646 on 1 procs for 629 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.557769717 -389.558274856 -389.558274856 Force two-norm initial, final = 0.248564 2.48074e-07 Force max component initial, final = 0.235647 1.32636e-07 Final line search alpha, max atom move = 1 1.32636e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3253 | 0.3253 | 0.3253 | 0.0 | 82.22 Neigh | 0.013508 | 0.013508 | 0.013508 | 0.0 | 3.41 Comm | 0.013826 | 0.013826 | 0.013826 | 0.0 | 3.49 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.15 Other | | 0.04233 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 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 : 151543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151543 -389.52848 -389.52848 155.0144 126.43279 47.697036 290.91338 -389.52848 0 151600 -389.5295 -389.5295 17.09003 23.666999 18.356659 9.2464319 -389.5295 0 151700 -389.52956 -389.52956 -1.4212391 -1.0472099 -0.68774268 -2.5287648 -389.52956 0 151800 -389.52956 -389.52956 -0.31814872 -0.064017454 -0.67426279 -0.21616592 -389.52956 0 151900 -389.52956 -389.52956 -0.26512042 -0.23881017 -1.4385638 0.88201273 -389.52956 0 152000 -389.52956 -389.52956 0.19833892 0.22560277 0.18873399 0.18067998 -389.52956 0 152100 -389.52956 -389.52956 0.049968864 0.050220607 0.048861509 0.050824476 -389.52956 0 152200 -389.52956 -389.52956 0.0043852329 0.0096805898 0.0043729633 -0.00089785429 -389.52956 0 152300 -389.52956 -389.52956 0.0049012612 -0.0035596203 0.0088658724 0.0093975314 -389.52956 0 152400 -389.52956 -389.52956 -1.3560886e-07 2.0363052e-07 -1.5913867e-06 9.8092961e-07 -389.52956 0 152452 -389.52956 -389.52956 2.0303822e-08 -2.5771145e-08 -1.5486173e-08 1.0216878e-07 -389.52956 0 Loop time of 0.541557 on 1 procs for 909 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 = -389.528484455 -389.529562638 -389.529562638 Force two-norm initial, final = 0.397034 5.52649e-10 Force max component initial, final = 0.350457 1.36696e-10 Final line search alpha, max atom move = 1 1.36696e-10 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44632 | 0.44632 | 0.44632 | 0.0 | 82.41 Neigh | 0.020275 | 0.020275 | 0.020275 | 0.0 | 3.74 Comm | 0.018584 | 0.018584 | 0.018584 | 0.0 | 3.43 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.13 Other | | 0.05556 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 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 : 152452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152452 -389.49762 -389.49762 233.90344 269.46935 67.502371 364.73861 -389.49762 0 152500 -389.49924 -389.49924 4.8164017 15.345825 -6.4829753 5.5863558 -389.49924 0 152600 -389.49933 -389.49933 0.42196272 1.8725061 -1.7518907 1.1452728 -389.49933 0 152700 -389.49933 -389.49933 -0.57498211 -0.89358738 -0.39567467 -0.43568428 -389.49933 0 152800 -389.49933 -389.49933 -0.24871425 -0.96195063 -0.4434555 0.65926337 -389.49933 0 152900 -389.49933 -389.49933 -0.044205354 0.10075985 -0.099809385 -0.13356653 -389.49933 0 153000 -389.49933 -389.49933 -0.021736646 -0.001359253 -0.053760944 -0.010089742 -389.49933 0 153100 -389.49933 -389.49933 -0.066135185 -0.087492644 -0.060592789 -0.050320123 -389.49933 0 153161 -389.49933 -389.49933 0.027080106 0.029566542 0.0094075261 0.042266249 -389.49933 0 Loop time of 0.427719 on 1 procs for 709 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 = -389.497618726 -389.499329798 -389.499329798 Force two-norm initial, final = 0.563326 6.63867e-05 Force max component initial, final = 0.439491 5.093e-05 Final line search alpha, max atom move = 1 5.093e-05 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34927 | 0.34927 | 0.34927 | 0.0 | 81.66 Neigh | 0.019323 | 0.019323 | 0.019323 | 0.0 | 4.52 Comm | 0.014877 | 0.014877 | 0.014877 | 0.0 | 3.48 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.04 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.14 Other | | 0.04351 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 153161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153161 -389.47248 -389.47248 314.1242 436.91627 81.999634 423.45668 -389.47248 0 153200 -389.47465 -389.47465 -8.2353301 27.283019 -11.809912 -40.179097 -389.47465 0 153300 -389.47485 -389.47485 -0.30113817 0.10170665 -0.49548945 -0.5096317 -389.47485 0 153400 -389.47485 -389.47485 0.10295133 0.20161293 1.4592063 -1.3519652 -389.47485 0 153500 -389.47485 -389.47485 0.0017065057 -0.086351565 0.033742293 0.057728789 -389.47485 0 153566 -389.47485 -389.47485 -0.00016052631 -0.00012566375 -4.0044565e-05 -0.00031587063 -389.47485 0 Loop time of 0.257129 on 1 procs for 405 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 = -389.472481832 -389.474851969 -389.474851969 Force two-norm initial, final = 0.749823 2.86444e-06 Force max component initial, final = 0.526648 5.52369e-07 Final line search alpha, max atom move = 1 5.52369e-07 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19677 | 0.19677 | 0.19677 | 0.0 | 76.53 Neigh | 0.025915 | 0.025915 | 0.025915 | 0.0 | 10.08 Comm | 0.0096295 | 0.0096295 | 0.0096295 | 0.0 | 3.75 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.13 Other | | 0.02443 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 153566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153566 -389.45797 -389.45797 310.6321 433.34535 68.407968 430.14298 -389.45797 0 153600 -389.45988 -389.45988 -32.37738 -28.595996 -36.682773 -31.853372 -389.45988 0 153700 -389.4603 -389.4603 -2.1681441 -3.8348503 -2.3219455 -0.34763654 -389.4603 0 153800 -389.4603 -389.4603 -0.82252469 -1.8052112 -0.42856448 -0.23379837 -389.4603 0 153900 -389.4603 -389.4603 -0.8626758 -0.17405948 -1.6889624 -0.72500556 -389.4603 0 154000 -389.4603 -389.4603 -1.016549 -1.1953116 -0.89865358 -0.95568184 -389.4603 0 154100 -389.4603 -389.4603 0.011644648 0.059761156 -0.0088470242 -0.015980188 -389.4603 0 154200 -389.4603 -389.4603 -0.0045324324 -0.088810528 0.053478543 0.021734688 -389.4603 0 154300 -389.4603 -389.4603 9.6700516e-05 7.2541527e-05 0.001457803 -0.0012402429 -389.4603 0 154400 -389.4603 -389.4603 -2.5694713e-06 -5.9890791e-06 -1.4694795e-05 1.297546e-05 -389.4603 0 154418 -389.4603 -389.4603 -3.6026511e-06 -1.4367142e-05 -5.4443791e-06 9.0035676e-06 -389.4603 0 Loop time of 0.503133 on 1 procs for 852 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 = -389.457970973 -389.460302723 -389.460302723 Force two-norm initial, final = 0.748832 2.17331e-08 Force max component initial, final = 0.522606 1.73286e-08 Final line search alpha, max atom move = 1 1.73286e-08 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41359 | 0.41359 | 0.41359 | 0.0 | 82.20 Neigh | 0.020213 | 0.020213 | 0.020213 | 0.0 | 4.02 Comm | 0.017325 | 0.017325 | 0.017325 | 0.0 | 3.44 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.03 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.14 Other | | 0.05117 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 154418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154418 -389.45109 -389.45109 257.22603 306.8208 49.035801 415.82149 -389.45109 0 154500 -389.45309 -389.45309 -13.371281 -15.556682 -11.225109 -13.332053 -389.45309 0 154600 -389.45313 -389.45313 0.91739179 -0.02092793 2.6344505 0.13865277 -389.45313 0 154700 -389.45313 -389.45313 0.55344096 -0.089126297 0.27892084 1.4705283 -389.45313 0 154800 -389.45313 -389.45313 -0.11932973 -0.31718611 -0.10372605 0.062922955 -389.45313 0 154900 -389.45313 -389.45313 -0.0097530555 -0.015690094 -0.0091837683 -0.0043853041 -389.45313 0 155000 -389.45313 -389.45313 -0.0031030171 0.0017559669 -0.0079780215 -0.0030869968 -389.45313 0 155100 -389.45313 -389.45313 -0.00077805655 -0.00065352069 -0.0011017261 -0.00057892288 -389.45313 0 155200 -389.45313 -389.45313 8.7811437e-08 9.2912803e-08 7.1392478e-08 9.9129031e-08 -389.45313 0 155300 -389.45313 -389.45313 -3.2724027e-09 -2.3787754e-09 -8.9089514e-09 1.4705187e-09 -389.45313 0 155363 -389.45313 -389.45313 3.5629004e-10 1.1427191e-09 2.3896303e-10 -3.12812e-10 -389.45313 0 Loop time of 0.54524 on 1 procs for 945 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 = -389.451092513 -389.453129568 -389.453129568 Force two-norm initial, final = 0.63208 2.21937e-12 Force max component initial, final = 0.501734 1.37922e-12 Final line search alpha, max atom move = 1 1.37922e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44253 | 0.44253 | 0.44253 | 0.0 | 81.16 Neigh | 0.027923 | 0.027923 | 0.027923 | 0.0 | 5.12 Comm | 0.019344 | 0.019344 | 0.019344 | 0.0 | 3.55 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.03 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.13 Other | | 0.05458 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14595 ave 14595 max 14595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14595 Ave neighs/atom = 125.819 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 : 155363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155363 -389.44716 -389.44716 168.04613 73.013114 39.598018 391.52727 -389.44716 0 155400 -389.4484 -389.4484 16.275021 21.771434 20.619491 6.4341374 -389.4484 0 155500 -389.4489 -389.4489 1.2407322 0.82634917 -0.36861279 3.2644603 -389.4489 0 155600 -389.44891 -389.44891 -0.069961158 -0.10230005 -0.035145719 -0.072437709 -389.44891 0 155700 -389.44891 -389.44891 -0.083108149 -0.011228264 -0.20666654 -0.031429643 -389.44891 0 155800 -389.44891 -389.44891 -0.043198926 -0.18113732 -0.020844749 0.072385292 -389.44891 0 155900 -389.44891 -389.44891 9.7379123e-09 4.8555165e-05 -1.7574421e-05 -3.0951531e-05 -389.44891 0 156000 -389.44891 -389.44891 7.4401584e-07 -8.3385649e-06 1.0039186e-05 5.3142672e-07 -389.44891 0 156100 -389.44891 -389.44891 1.9956436e-08 4.5659854e-07 1.737503e-09 -3.9846674e-07 -389.44891 0 156200 -389.44891 -389.44891 -1.59101e-09 -3.5534236e-09 1.3921006e-09 -2.6117069e-09 -389.44891 0 156227 -389.44891 -389.44891 5.7728892e-10 3.5766882e-10 -1.9101295e-09 3.2843274e-09 -389.44891 0 Loop time of 0.523643 on 1 procs for 864 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.447155056 -389.448906621 -389.448906621 Force two-norm initial, final = 0.48667 6.11646e-12 Force max component initial, final = 0.472654 3.96332e-12 Final line search alpha, max atom move = 1 3.96332e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42069 | 0.42069 | 0.42069 | 0.0 | 80.34 Neigh | 0.030051 | 0.030051 | 0.030051 | 0.0 | 5.74 Comm | 0.018704 | 0.018704 | 0.018704 | 0.0 | 3.57 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.13 Other | | 0.05339 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14575 ave 14575 max 14575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14575 Ave neighs/atom = 125.647 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 : 156227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156227 -389.44252 -389.44252 164.19646 35.576259 41.222211 415.7909 -389.44252 0 156300 -389.44456 -389.44456 31.072937 48.983759 2.3442723 41.89078 -389.44456 0 156400 -389.44469 -389.44469 -1.5539794 -2.5902059 -0.58046556 -1.4912669 -389.44469 0 156500 -389.44469 -389.44469 0.60248536 0.7130236 0.74933258 0.34509989 -389.44469 0 156600 -389.44469 -389.44469 -0.095084692 -0.12482517 -0.086764402 -0.073664507 -389.44469 0 156686 -389.44469 -389.44469 -1.4615036e-05 -8.8916206e-05 0.00041737862 -0.00037230752 -389.44469 0 Loop time of 0.288373 on 1 procs for 459 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.44251886 -389.444689076 -389.444689076 Force two-norm initial, final = 0.509178 9.27972e-07 Force max component initial, final = 0.502163 5.04483e-07 Final line search alpha, max atom move = 1 5.04483e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22428 | 0.22428 | 0.22428 | 0.0 | 77.77 Neigh | 0.025013 | 0.025013 | 0.025013 | 0.0 | 8.67 Comm | 0.010608 | 0.010608 | 0.010608 | 0.0 | 3.68 Output | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.02 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.12 Other | | 0.02806 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14545 ave 14545 max 14545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14545 Ave neighs/atom = 125.388 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 : 156686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156686 -389.43876 -389.43876 146.4045 42.812532 34.864246 361.53672 -389.43876 0 156700 -389.43947 -389.43947 -9.9035818 -12.934449 -13.152043 -3.6242524 -389.43947 0 156800 -389.44009 -389.44009 -4.4222467 16.273799 -8.5715312 -20.969008 -389.44009 0 156900 -389.44013 -389.44013 -0.37282872 -0.10396165 -0.7727698 -0.2417547 -389.44013 0 157000 -389.44013 -389.44013 -0.098783691 -0.16134249 -0.0031357566 -0.13187283 -389.44013 0 157100 -389.44013 -389.44013 0.0061396532 0.009620747 0.0095435417 -0.00074532894 -389.44013 0 157200 -389.44013 -389.44013 0.0079318352 0.0072486986 0.012363808 0.0041829995 -389.44013 0 157300 -389.44013 -389.44013 0.00021885483 0.0027364546 0.00011108482 -0.0021909749 -389.44013 0 157400 -389.44013 -389.44013 5.4324311e-06 -9.1766147e-05 0.00013163481 -2.3571368e-05 -389.44013 0 157500 -389.44013 -389.44013 1.9501285e-07 -3.5066514e-08 4.4863802e-07 1.7146705e-07 -389.44013 0 157580 -389.44013 -389.44013 6.2972693e-08 1.2180096e-07 7.4577525e-08 -7.4604102e-09 -389.44013 0 Loop time of 0.573252 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 = -389.438757939 -389.440134112 -389.440134112 Force two-norm initial, final = 0.443953 1.74684e-10 Force max component initial, final = 0.436865 1.4726e-10 Final line search alpha, max atom move = 1 1.4726e-10 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45058 | 0.45058 | 0.45058 | 0.0 | 78.60 Neigh | 0.043238 | 0.043238 | 0.043238 | 0.0 | 7.54 Comm | 0.021019 | 0.021019 | 0.021019 | 0.0 | 3.67 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.14 Other | | 0.05748 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 128 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157580 -389.43245 -389.43245 81.591196 -11.653605 22.166288 234.2609 -389.43245 0 157600 -389.43273 -389.43273 -27.374807 -66.041951 -43.841245 27.758774 -389.43273 0 157700 -389.43294 -389.43294 -0.4774171 -1.4987787 0.31206294 -0.24553552 -389.43294 0 157800 -389.43294 -389.43294 0.15088722 0.19184821 0.13610363 0.12470981 -389.43294 0 157900 -389.43294 -389.43294 0.021565724 0.0037887712 0.035083715 0.025824687 -389.43294 0 157931 -389.43294 -389.43294 -0.0018396369 -0.0033919873 -0.0014591812 -0.00066774238 -389.43294 0 Loop time of 0.234815 on 1 procs for 351 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 = -389.432452461 -389.432938722 -389.432938722 Force two-norm initial, final = 0.28595 8.39095e-06 Force max component initial, final = 0.283181 4.10177e-06 Final line search alpha, max atom move = 1 4.10177e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1814 | 0.1814 | 0.1814 | 0.0 | 77.25 Neigh | 0.021236 | 0.021236 | 0.021236 | 0.0 | 9.04 Comm | 0.0086641 | 0.0086641 | 0.0086641 | 0.0 | 3.69 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.03 Modify | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.13 Other | | 0.02315 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 157931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157931 -389.4252 -389.4252 -29.496155 -221.1572 13.349691 119.31904 -389.4252 0 158000 -389.42539 -389.42539 -1.3525611 -0.88713475 -1.4395443 -1.7310043 -389.42539 0 158100 -389.4254 -389.4254 -0.00076791269 -0.0083151649 0.0022351714 0.0037762554 -389.4254 0 158200 -389.4254 -389.4254 -2.6721531e-05 0.00014952377 -4.0321924e-05 -0.00018936644 -389.4254 0 158300 -389.4254 -389.4254 3.5846439e-06 3.7651075e-06 3.5623626e-06 3.4264617e-06 -389.4254 0 158400 -389.4254 -389.4254 -1.8073814e-08 1.4069421e-07 -4.6149144e-08 -1.4876651e-07 -389.4254 0 158453 -389.4254 -389.4254 1.2592953e-09 6.7749314e-09 3.7447001e-09 -6.7417456e-09 -389.4254 0 Loop time of 0.319037 on 1 procs for 522 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 = -389.425201603 -389.425396157 -389.425396157 Force two-norm initial, final = 0.305793 1.64984e-11 Force max component initial, final = 0.267398 8.19419e-12 Final line search alpha, max atom move = 1 8.19419e-12 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26315 | 0.26315 | 0.26315 | 0.0 | 82.48 Neigh | 0.011277 | 0.011277 | 0.011277 | 0.0 | 3.53 Comm | 0.010924 | 0.010924 | 0.010924 | 0.0 | 3.42 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.04 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.14 Other | | 0.03313 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14521 ave 14521 max 14521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14521 Ave neighs/atom = 125.181 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 : 158453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158453 -389.42125 -389.42125 -120.14363 -343.64236 3.0808999 -19.869413 -389.42125 0 158500 -389.42161 -389.42161 -4.5423332 2.6367486 -11.332079 -4.9316688 -389.42161 0 158600 -389.42162 -389.42162 -0.0032553262 0.31961406 -0.25067772 -0.078702327 -389.42162 0 158700 -389.42162 -389.42162 0.00011562573 -0.00048304539 -0.00064525436 0.0014751769 -389.42162 0 158800 -389.42162 -389.42162 4.7893823e-06 1.2226024e-05 -6.3790767e-05 6.593289e-05 -389.42162 0 158900 -389.42162 -389.42162 6.031544e-08 4.6711553e-08 5.987417e-08 7.4360598e-08 -389.42162 0 158911 -389.42162 -389.42162 -8.3032921e-08 -3.0305949e-08 -7.3545327e-08 -1.4524749e-07 -389.42162 0 Loop time of 0.284031 on 1 procs for 458 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.421245324 -389.421615025 -389.421615025 Force two-norm initial, final = 0.419002 2.26408e-10 Force max component initial, final = 0.41549 1.75567e-10 Final line search alpha, max atom move = 1 1.75567e-10 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23374 | 0.23374 | 0.23374 | 0.0 | 82.29 Neigh | 0.010739 | 0.010739 | 0.010739 | 0.0 | 3.78 Comm | 0.0098114 | 0.0098114 | 0.0098114 | 0.0 | 3.45 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.13 Other | | 0.02927 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14521 ave 14521 max 14521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14521 Ave neighs/atom = 125.181 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 : 158911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158911 -389.42404 -389.42404 -208.43168 -447.93925 -16.318977 -161.03682 -389.42404 0 159000 -389.42496 -389.42496 -2.2609484 -2.3133064 -4.1526789 -0.31686004 -389.42496 0 159100 -389.42496 -389.42496 -0.057571842 -0.16196895 0.015270931 -0.02601751 -389.42496 0 159200 -389.42496 -389.42496 -0.18671877 -0.2509099 -0.37938889 0.070142472 -389.42496 0 159300 -389.42496 -389.42496 0.0016750174 0.0046212948 0.0068103994 -0.0064066421 -389.42496 0 159400 -389.42496 -389.42496 -0.00022845255 -0.0025230786 0.00065200867 0.0011857122 -389.42496 0 159441 -389.42496 -389.42496 -5.0331208e-05 -0.0009194574 0.0010547389 -0.00028627508 -389.42496 0 Loop time of 0.311347 on 1 procs for 530 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 = -389.424040056 -389.424961202 -389.424961202 Force two-norm initial, final = 0.579984 2.01793e-06 Force max component initial, final = 0.541486 1.27426e-06 Final line search alpha, max atom move = 1 1.27426e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25537 | 0.25537 | 0.25537 | 0.0 | 82.02 Neigh | 0.013228 | 0.013228 | 0.013228 | 0.0 | 4.25 Comm | 0.010686 | 0.010686 | 0.010686 | 0.0 | 3.43 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.14 Other | | 0.03155 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14521 ave 14521 max 14521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14521 Ave neighs/atom = 125.181 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 : 159441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159441 -389.43391 -389.43391 -176.67927 -340.41404 -2.7824612 -186.84129 -389.43391 0 159500 -389.43468 -389.43468 -8.9603787 -9.0744545 -4.6476122 -13.159069 -389.43468 0 159600 -389.4347 -389.4347 0.21704016 0.17479392 0.21839354 0.25793301 -389.4347 0 159700 -389.4347 -389.4347 0.03221463 0.12323363 -0.01115685 -0.015432886 -389.4347 0 159800 -389.4347 -389.4347 -0.00019545819 -0.012246887 0.0092587784 0.0024017345 -389.4347 0 159900 -389.4347 -389.4347 -0.001322336 -0.0028380396 -0.00028853602 -0.00084043246 -389.4347 0 160000 -389.4347 -389.4347 -2.2998726e-05 -1.9327438e-05 -4.0279249e-05 -9.3894918e-06 -389.4347 0 160100 -389.4347 -389.4347 -2.6119357e-08 -2.2321623e-08 -3.2755667e-08 -2.3280781e-08 -389.4347 0 160183 -389.4347 -389.4347 1.6262037e-09 8.1282233e-10 2.8443268e-09 1.221462e-09 -389.4347 0 Loop time of 0.454235 on 1 procs for 742 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 = -389.433907585 -389.434703187 -389.434703187 Force two-norm initial, final = 0.473772 5.15618e-12 Force max component initial, final = 0.411366 3.43548e-12 Final line search alpha, max atom move = 1 3.43548e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37534 | 0.37534 | 0.37534 | 0.0 | 82.63 Neigh | 0.014424 | 0.014424 | 0.014424 | 0.0 | 3.18 Comm | 0.01578 | 0.01578 | 0.01578 | 0.0 | 3.47 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.15 Other | | 0.04792 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14545 ave 14545 max 14545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14545 Ave neighs/atom = 125.388 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 : 160183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160183 -389.4454 -389.4454 -103.37845 -190.88381 26.041693 -145.29323 -389.4454 0 160200 -389.44577 -389.44577 -5.6555823 -4.9533615 -13.95088 1.9374948 -389.44577 0 160300 -389.44582 -389.44582 0.35062817 1.176081 0.15049136 -0.27468789 -389.44582 0 160400 -389.44582 -389.44582 -0.47514324 -0.27168139 -0.16204058 -0.99170774 -389.44582 0 160480 -389.44582 -389.44582 0.041866685 0.04736622 0.03965921 0.038574626 -389.44582 0 Loop time of 0.18518 on 1 procs for 297 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 = -389.445401819 -389.445817435 -389.445817435 Force two-norm initial, final = 0.295315 8.80654e-05 Force max component initial, final = 0.230605 5.72246e-05 Final line search alpha, max atom move = 1 5.72246e-05 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14074 | 0.14074 | 0.14074 | 0.0 | 76.00 Neigh | 0.019879 | 0.019879 | 0.019879 | 0.0 | 10.73 Comm | 0.0069885 | 0.0069885 | 0.0069885 | 0.0 | 3.77 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.12 Other | | 0.0173 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14545 ave 14545 max 14545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14545 Ave neighs/atom = 125.388 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 : 160480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160480 -389.45391 -389.45391 -31.040572 -76.900985 59.297372 -75.518102 -389.45391 0 160500 -389.45401 -389.45401 24.897588 13.893902 30.022758 30.776104 -389.45401 0 160600 -389.45402 -389.45402 1.762152 0.95777529 3.9431448 0.38553602 -389.45402 0 160700 -389.45402 -389.45402 0.14856432 0.012297245 0.00013764043 0.43325808 -389.45402 0 160800 -389.45402 -389.45402 0.11546143 0.036218928 -0.0074713634 0.31763674 -389.45402 0 160900 -389.45402 -389.45402 -0.0011206546 -0.0019560258 0.011285173 -0.012691111 -389.45402 0 161000 -389.45402 -389.45402 0.000161641 0.00017042552 0.00021121953 0.00010327794 -389.45402 0 161100 -389.45402 -389.45402 1.3597281e-05 2.2738778e-05 9.4710145e-06 8.58205e-06 -389.45402 0 161148 -389.45402 -389.45402 -1.0684943e-07 2.875678e-07 -2.4340663e-07 -3.6470944e-07 -389.45402 0 Loop time of 0.398029 on 1 procs for 668 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 = -389.453905449 -389.454021155 -389.454021155 Force two-norm initial, final = 0.15061 6.97825e-10 Force max component initial, final = 0.0928879 4.40545e-10 Final line search alpha, max atom move = 1 4.40545e-10 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33605 | 0.33605 | 0.33605 | 0.0 | 84.43 Neigh | 0.0064259 | 0.0064259 | 0.0064259 | 0.0 | 1.61 Comm | 0.013369 | 0.013369 | 0.013369 | 0.0 | 3.36 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.03 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.13 Other | | 0.04155 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 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 : 161148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161148 -389.45682 -389.45682 38.270417 9.2016806 98.072949 7.5366214 -389.45682 0 161200 -389.45683 -389.45683 -0.029612545 0.41823439 -1.0091639 0.50209189 -389.45683 0 161300 -389.45683 -389.45683 -0.00034757633 -0.0013366356 -0.0073883248 0.0076822314 -389.45683 0 161400 -389.45683 -389.45683 -0.00014282439 -0.00027874403 -5.078774e-05 -9.8941386e-05 -389.45683 0 161401 -389.45683 -389.45683 4.8287864e-06 2.4228684e-05 -7.6564046e-06 -2.0859206e-06 -389.45683 0 Loop time of 0.141232 on 1 procs for 253 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.456818751 -389.456826173 -389.456826173 Force two-norm initial, final = 0.119342 1.00915e-07 Force max component initial, final = 0.118454 2.92663e-08 Final line search alpha, max atom move = 1 2.92663e-08 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12106 | 0.12106 | 0.12106 | 0.0 | 85.72 Neigh | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.44 Comm | 0.0046606 | 0.0046606 | 0.0046606 | 0.0 | 3.30 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.03 Modify | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.14 Other | | 0.01465 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 161401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161401 -389.45345 -389.45345 106.78265 83.343912 144.25072 92.75331 -389.45345 0 161500 -389.45364 -389.45364 1.0834326 2.4995135 3.6506245 -2.8998402 -389.45364 0 161600 -389.45364 -389.45364 -0.0043772993 -0.000258442 -0.0054632885 -0.0074101673 -389.45364 0 161700 -389.45364 -389.45364 -0.0052459654 -0.0057728702 -0.0036152237 -0.0063498023 -389.45364 0 161800 -389.45364 -389.45364 0.00026008973 0.00030886341 0.00018472602 0.00028667976 -389.45364 0 161801 -389.45364 -389.45364 -7.9020286e-05 -0.00081046585 0.00094465627 -0.00037125128 -389.45364 0 Loop time of 0.25314 on 1 procs for 400 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 = -389.453448101 -389.453638317 -389.453638317 Force two-norm initial, final = 0.232553 1.64951e-06 Force max component initial, final = 0.174237 1.14108e-06 Final line search alpha, max atom move = 1 1.14108e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21122 | 0.21122 | 0.21122 | 0.0 | 83.44 Neigh | 0.0058994 | 0.0058994 | 0.0058994 | 0.0 | 2.33 Comm | 0.0086517 | 0.0086517 | 0.0086517 | 0.0 | 3.42 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.13 Other | | 0.02697 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 Neighbor list builds = 17 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 : 161801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161801 -389.44535 -389.44535 153.58298 143.40872 190.31018 127.03005 -389.44535 0 161900 -389.44593 -389.44593 -18.776382 -22.946043 -14.355137 -19.027966 -389.44593 0 162000 -389.44593 -389.44593 -0.72465975 -1.0562598 -1.0548835 -0.062835917 -389.44593 0 162100 -389.44593 -389.44593 -0.55481581 -0.65417485 -0.90104139 -0.10923119 -389.44593 0 162200 -389.44593 -389.44593 -0.075356271 0.26626397 0.05965377 -0.55198655 -389.44593 0 162300 -389.44593 -389.44593 0.0092053642 0.016172063 -0.011861997 0.023306026 -389.44593 0 162400 -389.44593 -389.44593 0.049081758 0.045293504 0.058640536 0.043311234 -389.44593 0 162500 -389.44593 -389.44593 0.063091975 0.068926809 0.049715105 0.07063401 -389.44593 0 162587 -389.44593 -389.44593 0.00080419206 0.00040655588 0.00057861996 0.0014274003 -389.44593 0 Loop time of 0.479534 on 1 procs for 786 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.445349736 -389.445930166 -389.445930166 Force two-norm initial, final = 0.331526 1.92904e-06 Force max component initial, final = 0.229909 1.72472e-06 Final line search alpha, max atom move = 1 1.72472e-06 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40024 | 0.40024 | 0.40024 | 0.0 | 83.46 Neigh | 0.012069 | 0.012069 | 0.012069 | 0.0 | 2.52 Comm | 0.01613 | 0.01613 | 0.01613 | 0.0 | 3.36 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.13 Other | | 0.05036 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 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 : 162587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162587 -389.43524 -389.43524 163.40723 165.97651 207.46846 116.77672 -389.43524 0 162600 -389.43598 -389.43598 8.2201803 11.711454 7.4544928 5.4945945 -389.43598 0 162700 -389.43612 -389.43612 -2.3008301 1.1316184 -6.7909293 -1.2431793 -389.43612 0 162800 -389.43612 -389.43612 -0.83232425 0.31669693 -2.5526559 -0.26101383 -389.43612 0 162900 -389.43612 -389.43612 -0.49387877 -0.7321323 -0.36445802 -0.385046 -389.43612 0 163000 -389.43612 -389.43612 0.014486091 0.015007809 0.015218084 0.01323238 -389.43612 0 163050 -389.43612 -389.43612 -0.001586648 -0.0012323654 -0.0022748142 -0.0012527645 -389.43612 0 Loop time of 0.274078 on 1 procs for 463 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 = -389.435235989 -389.436124698 -389.436124698 Force two-norm initial, final = 0.359 3.92778e-06 Force max component initial, final = 0.250705 2.74928e-06 Final line search alpha, max atom move = 1 2.74928e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22314 | 0.22314 | 0.22314 | 0.0 | 81.41 Neigh | 0.014422 | 0.014422 | 0.014422 | 0.0 | 5.26 Comm | 0.0094099 | 0.0094099 | 0.0094099 | 0.0 | 3.43 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.03 Modify | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.13 Other | | 0.02667 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 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 : 163050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163050 -389.42358 -389.42358 118.06387 110.02948 163.17527 80.98687 -389.42358 0 163100 -389.42439 -389.42439 4.0076548 -0.3702956 5.0285431 7.364717 -389.42439 0 163200 -389.42441 -389.42441 3.7950702 1.9391128 1.6778233 7.7682745 -389.42441 0 163300 -389.42442 -389.42442 1.8315817 0.7505325 2.2225437 2.5216687 -389.42442 0 163400 -389.42442 -389.42442 1.9662029 1.6208513 0.843432 3.4343255 -389.42442 0 163500 -389.42443 -389.42443 0.16297078 0.41838197 -0.065210597 0.13574096 -389.42443 0 163600 -389.42443 -389.42443 0.031870138 0.01640306 0.054902764 0.024304591 -389.42443 0 163700 -389.42443 -389.42443 0.0039630808 0.0035403894 0.0052341909 0.0031146622 -389.42443 0 163800 -389.42443 -389.42443 1.0928473e-05 0.00015661944 -0.00023829132 0.0001144573 -389.42443 0 163900 -389.42443 -389.42443 8.9305453e-08 1.0093969e-07 6.9986468e-08 9.6990202e-08 -389.42443 0 164000 -389.42443 -389.42443 8.7044777e-09 -1.7062005e-08 1.2843648e-08 3.0331791e-08 -389.42443 0 164008 -389.42443 -389.42443 6.6574775e-09 1.0994174e-08 7.1557754e-09 1.8224827e-09 -389.42443 0 Loop time of 0.563865 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 = -389.423579252 -389.424426276 -389.424426276 Force two-norm initial, final = 0.269377 1.76421e-11 Force max component initial, final = 0.197242 1.32927e-11 Final line search alpha, max atom move = 1 1.32927e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46714 | 0.46714 | 0.46714 | 0.0 | 82.85 Neigh | 0.020663 | 0.020663 | 0.020663 | 0.0 | 3.66 Comm | 0.019004 | 0.019004 | 0.019004 | 0.0 | 3.37 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.14 Other | | 0.05615 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 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 : 164008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164008 -389.40961 -389.40961 127.3909 127.07778 161.63564 93.459282 -389.40961 0 164100 -389.41071 -389.41071 6.0643864 -0.49909457 14.667326 4.0249279 -389.41071 0 164200 -389.41072 -389.41072 0.084856681 0.56820309 0.50845761 -0.82209065 -389.41072 0 164300 -389.41072 -389.41072 -0.0046247249 -0.0043644083 -0.0048163887 -0.0046933776 -389.41072 0 164341 -389.41072 -389.41072 0.0023115095 0.0022606022 0.0046257033 4.8222828e-05 -389.41072 0 Loop time of 0.206002 on 1 procs for 333 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 = -389.409610866 -389.410718369 -389.410718369 Force two-norm initial, final = 0.288119 6.5025e-06 Force max component initial, final = 0.195429 5.59377e-06 Final line search alpha, max atom move = 1 5.59377e-06 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16671 | 0.16671 | 0.16671 | 0.0 | 80.93 Neigh | 0.010865 | 0.010865 | 0.010865 | 0.0 | 5.27 Comm | 0.0072258 | 0.0072258 | 0.0072258 | 0.0 | 3.51 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.14 Other | | 0.02087 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14508 ave 14508 max 14508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14508 Ave neighs/atom = 125.069 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 : 164341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164341 -389.39646 -389.39646 165.98391 192.15721 172.93308 132.86145 -389.39646 0 164400 -389.39786 -389.39786 12.644161 13.701785 13.70049 10.530207 -389.39786 0 164500 -389.39794 -389.39794 -2.6008661 -2.3391283 -2.7593622 -2.7041076 -389.39794 0 164600 -389.39794 -389.39794 -0.16070882 -0.19698578 -0.20269796 -0.082442725 -389.39794 0 164700 -389.39794 -389.39794 1.4572518 2.0141667 0.8153739 1.5422148 -389.39794 0 164800 -389.39794 -389.39794 -0.00061750352 0.0028430668 -0.0010237357 -0.0036718417 -389.39794 0 164846 -389.39794 -389.39794 -0.0035223949 -0.0022925906 -0.0042456091 -0.004028985 -389.39794 0 Loop time of 0.330817 on 1 procs for 505 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 = -389.396457613 -389.397943865 -389.397943865 Force two-norm initial, final = 0.36679 7.62354e-06 Force max component initial, final = 0.2324 5.13626e-06 Final line search alpha, max atom move = 1 5.13626e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25184 | 0.25184 | 0.25184 | 0.0 | 76.13 Neigh | 0.034781 | 0.034781 | 0.034781 | 0.0 | 10.51 Comm | 0.01225 | 0.01225 | 0.01225 | 0.0 | 3.70 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.13 Other | | 0.03141 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 164846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164846 -389.38611 -389.38611 139.51698 169.1425 124.05879 125.34966 -389.38611 0 164900 -389.38726 -389.38726 -13.04292 -22.540798 -18.919768 2.3318066 -389.38726 0 165000 -389.38732 -389.38732 -0.31481449 -1.1689147 0.51838447 -0.29391319 -389.38732 0 165100 -389.38732 -389.38732 0.0138286 0.014485677 0.013757406 0.013242716 -389.38732 0 165149 -389.38732 -389.38732 8.1725911e-05 -0.0012826927 0.0014911876 3.6682799e-05 -389.38732 0 Loop time of 0.192824 on 1 procs for 303 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 = -389.386106706 -389.387323555 -389.387323555 Force two-norm initial, final = 0.311434 3.50928e-06 Force max component initial, final = 0.20464 1.80466e-06 Final line search alpha, max atom move = 1 1.80466e-06 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15226 | 0.15226 | 0.15226 | 0.0 | 78.96 Neigh | 0.014278 | 0.014278 | 0.014278 | 0.0 | 7.40 Comm | 0.006964 | 0.006964 | 0.006964 | 0.0 | 3.61 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.02 Modify | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.14 Other | | 0.01901 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 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 : 165149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165149 -389.37442 -389.37442 48.821102 37.317342 36.94593 72.200034 -389.37442 0 165200 -389.37504 -389.37504 6.8178265 6.9008613 5.5889603 7.9636578 -389.37504 0 165300 -389.37506 -389.37506 3.3680346 5.4877895 2.4049132 2.211401 -389.37506 0 165400 -389.37506 -389.37506 0.37574336 0.49198085 0.39374558 0.24150365 -389.37506 0 165500 -389.37506 -389.37506 0.24043681 0.32085937 0.19942031 0.20103075 -389.37506 0 165579 -389.37506 -389.37506 0.0021465909 -0.014089031 0.011266025 0.0092627788 -389.37506 0 Loop time of 0.268729 on 1 procs for 430 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 = -389.374421451 -389.375062319 -389.375062319 Force two-norm initial, final = 0.132062 2.51009e-05 Force max component initial, final = 0.0873787 1.70536e-05 Final line search alpha, max atom move = 1 1.70536e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21611 | 0.21611 | 0.21611 | 0.0 | 80.42 Neigh | 0.015866 | 0.015866 | 0.015866 | 0.0 | 5.90 Comm | 0.0094759 | 0.0094759 | 0.0094759 | 0.0 | 3.53 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.14 Other | | 0.02684 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 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 : 165579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165579 -389.35872 -389.35872 48.074877 38.785424 28.011728 77.42748 -389.35872 0 165600 -389.35927 -389.35927 8.6244362 7.950504 15.604863 2.3179418 -389.35927 0 165700 -389.35933 -389.35933 -1.1468958 -0.24447929 -1.3172019 -1.8790063 -389.35933 0 165800 -389.35933 -389.35933 -0.64851689 -1.2443331 -0.17468601 -0.52653156 -389.35933 0 165900 -389.35933 -389.35933 -0.50252438 -0.34176137 -0.30852877 -0.85728301 -389.35933 0 166000 -389.35933 -389.35933 0.028739521 0.024016534 0.037691225 0.024510803 -389.35933 0 166100 -389.35933 -389.35933 0.00061122761 -0.0019795484 0.0071033934 -0.0032901621 -389.35933 0 166200 -389.35933 -389.35933 0.0036116188 0.0033507485 0.004506497 0.0029776108 -389.35933 0 166300 -389.35933 -389.35933 -1.2132022e-07 -1.8033935e-06 -6.6848009e-07 2.1079129e-06 -389.35933 0 166400 -389.35933 -389.35933 -1.9686728e-07 -1.9898244e-07 -1.8741998e-07 -2.0419941e-07 -389.35933 0 166500 -389.35933 -389.35933 -1.0856513e-08 -1.4460741e-08 -1.5379081e-08 -2.7297169e-09 -389.35933 0 166561 -389.35933 -389.35933 -5.9535637e-09 -9.0093907e-09 -4.1469076e-09 -4.7043928e-09 -389.35933 0 Loop time of 0.594786 on 1 procs for 982 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 = -389.358717885 -389.359331499 -389.359331499 Force two-norm initial, final = 0.132565 1.34291e-11 Force max component initial, final = 0.093718 1.09067e-11 Final line search alpha, max atom move = 1 1.09067e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48869 | 0.48869 | 0.48869 | 0.0 | 82.16 Neigh | 0.023908 | 0.023908 | 0.023908 | 0.0 | 4.02 Comm | 0.020675 | 0.020675 | 0.020675 | 0.0 | 3.48 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.13 Other | | 0.0606 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 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 : 166561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166561 -389.3409 -389.3409 67.441097 77.140693 35.646185 89.536413 -389.3409 0 166600 -389.34151 -389.34151 -1.7524151 3.1210874 -5.9891991 -2.3891336 -389.34151 0 166700 -389.34155 -389.34155 -0.11022622 0.31552944 -0.83095296 0.18474487 -389.34155 0 166800 -389.34155 -389.34155 0.021892336 0.055371805 0.038477606 -0.028172403 -389.34155 0 166900 -389.34155 -389.34155 0.00085893114 -0.0010982899 6.7567723e-05 0.0036075156 -389.34155 0 166966 -389.34155 -389.34155 -2.3107391e-05 0.00020665034 0.0017765911 -0.0020525637 -389.34155 0 Loop time of 0.263094 on 1 procs for 405 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 = -389.340902012 -389.341554782 -389.341554782 Force two-norm initial, final = 0.166457 3.32549e-06 Force max component initial, final = 0.10839 2.4847e-06 Final line search alpha, max atom move = 1 2.4847e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21392 | 0.21392 | 0.21392 | 0.0 | 81.31 Neigh | 0.012166 | 0.012166 | 0.012166 | 0.0 | 4.62 Comm | 0.0092189 | 0.0092189 | 0.0092189 | 0.0 | 3.50 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.03 Modify | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.13 Other | | 0.02737 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 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 : 166966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166966 -389.32322 -389.32322 101.4235 146.05246 46.819832 111.39822 -389.32322 0 167000 -389.32387 -389.32387 16.030586 16.401332 16.412539 15.277888 -389.32387 0 167100 -389.32399 -389.32399 1.8346331 4.7336357 -0.9849143 1.755178 -389.32399 0 167200 -389.324 -389.324 7.4260121 0.7746007 7.2391126 14.264323 -389.324 0 167300 -389.324 -389.324 0.039840791 0.047346392 0.037167109 0.035008874 -389.324 0 167386 -389.324 -389.324 0.003109412 0.0031986564 0.0031598322 0.0029697472 -389.324 0 Loop time of 0.258264 on 1 procs for 420 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 = -389.323219165 -389.324001956 -389.324001956 Force two-norm initial, final = 0.240967 6.53056e-06 Force max component initial, final = 0.176842 3.87375e-06 Final line search alpha, max atom move = 1 3.87375e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20698 | 0.20698 | 0.20698 | 0.0 | 80.14 Neigh | 0.016228 | 0.016228 | 0.016228 | 0.0 | 6.28 Comm | 0.009114 | 0.009114 | 0.009114 | 0.0 | 3.53 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.14 Other | | 0.02552 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 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 : 167386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167386 -389.30899 -389.30899 158.7263 255.33952 63.559235 157.28015 -389.30899 0 167400 -389.3097 -389.3097 21.299569 0.59287922 45.604371 17.701456 -389.3097 0 167500 -389.31018 -389.31018 1.2894215 1.173498 -0.089828379 2.7845948 -389.31018 0 167600 -389.31023 -389.31023 0.1224619 0.97937683 -1.2030516 0.59106044 -389.31023 0 167700 -389.31023 -389.31023 0.0029573186 0.0056289069 -0.012484668 0.015727717 -389.31023 0 167769 -389.31023 -389.31023 0.0002149596 0.00064258199 0.00017515134 -0.00017285455 -389.31023 0 Loop time of 0.247782 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 = -389.308989521 -389.310230261 -389.310230261 Force two-norm initial, final = 0.378964 7.21052e-06 Force max component initial, final = 0.309257 1.36014e-06 Final line search alpha, max atom move = 1 1.36014e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18938 | 0.18938 | 0.18938 | 0.0 | 76.43 Neigh | 0.025249 | 0.025249 | 0.025249 | 0.0 | 10.19 Comm | 0.0091853 | 0.0091853 | 0.0091853 | 0.0 | 3.71 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.12 Other | | 0.0236 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14419 ave 14419 max 14419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14419 Ave neighs/atom = 124.302 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 : 167769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167769 -389.30286 -389.30286 216.86088 342.70737 85.097952 222.77732 -389.30286 0 167800 -389.30414 -389.30414 -6.9269567 -18.988371 3.0602549 -4.8527536 -389.30414 0 167900 -389.30517 -389.30517 -3.8446612 8.0882343 -40.666794 21.044576 -389.30517 0 168000 -389.30525 -389.30525 5.6963065 4.6446807 5.3140922 7.1301465 -389.30525 0 168100 -389.30527 -389.30527 -0.40078121 -0.026350978 -0.71202844 -0.46396422 -389.30527 0 168200 -389.30527 -389.30527 0.15136787 0.14947395 0.15631682 0.14831283 -389.30527 0 168270 -389.30527 -389.30527 -0.00311316 -0.017306658 -0.0048530242 0.012820202 -389.30527 0 Loop time of 0.3201 on 1 procs for 501 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.302860655 -389.305271516 -389.305271516 Force two-norm initial, final = 0.511574 2.74501e-05 Force max component initial, final = 0.415279 2.09886e-05 Final line search alpha, max atom move = 1 2.09886e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24215 | 0.24215 | 0.24215 | 0.0 | 75.65 Neigh | 0.035715 | 0.035715 | 0.035715 | 0.0 | 11.16 Comm | 0.012249 | 0.012249 | 0.012249 | 0.0 | 3.83 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.12 Other | | 0.02953 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14407 Ave neighs/atom = 124.198 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 : 168270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168270 -389.30661 -389.30661 146.25668 130.37692 99.334707 209.0584 -389.30661 0 168300 -389.30769 -389.30769 -31.079154 -83.930404 -27.239305 17.932247 -389.30769 0 168400 -389.30841 -389.30841 -8.7805258 -2.5505364 -1.8681051 -21.922936 -389.30841 0 168500 -389.30843 -389.30843 1.9926268 1.6382411 2.4439327 1.8957066 -389.30843 0 168600 -389.30843 -389.30843 0.058473864 0.17654157 0.14754037 -0.14866035 -389.30843 0 168700 -389.30843 -389.30843 0.12904235 0.28616373 0.15925721 -0.058293888 -389.30843 0 168800 -389.30843 -389.30843 0.0031650796 0.0032976687 0.0030456758 0.0031518942 -389.30843 0 168802 -389.30843 -389.30843 -0.00072551971 -0.0026291037 0.021029773 -0.020577228 -389.30843 0 Loop time of 0.360131 on 1 procs for 532 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.306606979 -389.308434813 -389.308434813 Force two-norm initial, final = 0.325425 3.58605e-05 Force max component initial, final = 0.253558 2.55316e-05 Final line search alpha, max atom move = 1 2.55316e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27014 | 0.27014 | 0.27014 | 0.0 | 75.01 Neigh | 0.04126 | 0.04126 | 0.04126 | 0.0 | 11.46 Comm | 0.013706 | 0.013706 | 0.013706 | 0.0 | 3.81 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.12 Other | | 0.03451 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 168802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168802 -389.31134 -389.31134 58.938004 37.246293 66.722119 72.845599 -389.31134 0 168900 -389.31147 -389.31147 -1.1736922 -1.023822 -1.4267211 -1.0705335 -389.31147 0 169000 -389.31147 -389.31147 -0.0017171271 0.08778482 -0.12743419 0.034497986 -389.31147 0 169090 -389.31147 -389.31147 0.0019312043 -0.0033144384 -0.0040418505 0.013149902 -389.31147 0 Loop time of 0.182025 on 1 procs for 288 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 = -389.311338752 -389.311470445 -389.311470445 Force two-norm initial, final = 0.129279 1.72534e-05 Force max component initial, final = 0.0884165 1.59601e-05 Final line search alpha, max atom move = 1 1.59601e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14742 | 0.14742 | 0.14742 | 0.0 | 80.99 Neigh | 0.0095682 | 0.0095682 | 0.0095682 | 0.0 | 5.26 Comm | 0.0063555 | 0.0063555 | 0.0063555 | 0.0 | 3.49 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.01 Modify | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.13 Other | | 0.01842 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 169090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169090 -389.31247 -389.31247 -40.739911 -2.3371533 -28.97878 -90.903799 -389.31247 0 169100 -389.31252 -389.31252 0.18827907 22.006501 -31.283001 9.8413375 -389.31252 0 169200 -389.31257 -389.31257 -0.16698145 -0.69910209 0.20685449 -0.0086967537 -389.31257 0 169300 -389.31257 -389.31257 -0.11237854 0.11537425 -0.3762597 -0.07625017 -389.31257 0 169400 -389.31257 -389.31257 -0.0010154019 0.00076462949 -0.0028122349 -0.00099860028 -389.31257 0 169500 -389.31257 -389.31257 -0.00017082099 -0.0010861839 -0.00024821427 0.00082193517 -389.31257 0 169600 -389.31257 -389.31257 -5.0154216e-08 2.9906632e-07 2.610273e-06 -3.0598019e-06 -389.31257 0 169625 -389.31257 -389.31257 -1.2606252e-06 -5.6097057e-07 -3.5474649e-06 3.2655999e-07 -389.31257 0 Loop time of 0.318545 on 1 procs for 535 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 = -389.312469618 -389.312574964 -389.312574964 Force two-norm initial, final = 0.116521 4.54533e-09 Force max component initial, final = 0.110353 4.30588e-09 Final line search alpha, max atom move = 1 4.30588e-09 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26393 | 0.26393 | 0.26393 | 0.0 | 82.85 Neigh | 0.0097635 | 0.0097635 | 0.0097635 | 0.0 | 3.07 Comm | 0.011112 | 0.011112 | 0.011112 | 0.0 | 3.49 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.14 Other | | 0.03323 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 169625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169625 -389.31111 -389.31111 -109.10188 -33.813825 -108.7309 -184.76092 -389.31111 0 169700 -389.31157 -389.31157 3.3373254 3.1080457 3.9052703 2.9986602 -389.31157 0 169800 -389.3116 -389.3116 1.727287 2.769377 1.0122538 1.4002302 -389.3116 0 169900 -389.3116 -389.3116 0.43502858 -0.20276284 0.75581098 0.7520376 -389.3116 0 170000 -389.3116 -389.3116 -0.014909027 -0.043716843 0.0041139894 -0.0051242261 -389.3116 0 170100 -389.3116 -389.3116 0.021945203 -0.03442103 0.085528228 0.01472841 -389.3116 0 170200 -389.3116 -389.3116 0.0017024804 0.0019218477 0.0018485691 0.0013370244 -389.3116 0 170222 -389.3116 -389.3116 4.5658272e-07 1.268113e-06 3.3152016e-06 -3.2135665e-06 -389.3116 0 Loop time of 0.386355 on 1 procs for 597 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 = -389.311105361 -389.311602518 -389.311602518 Force two-norm initial, final = 0.265424 1.39234e-07 Force max component initial, final = 0.224264 2.58935e-08 Final line search alpha, max atom move = 1 2.58935e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30764 | 0.30764 | 0.30764 | 0.0 | 79.63 Neigh | 0.023833 | 0.023833 | 0.023833 | 0.0 | 6.17 Comm | 0.014128 | 0.014128 | 0.014128 | 0.0 | 3.66 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.13 Other | | 0.04015 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 170222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170222 -389.30887 -389.30887 -193.644 -183.34924 -124.94825 -272.63452 -389.30887 0 170300 -389.3102 -389.3102 0.31982691 0.95169335 -1.9076774 1.9154647 -389.3102 0 170400 -389.31027 -389.31027 -0.19124166 0.22542876 -0.45408115 -0.34507258 -389.31027 0 170500 -389.31027 -389.31027 -0.49440152 -0.47031583 -0.45222498 -0.56066377 -389.31027 0 170528 -389.31027 -389.31027 -0.010222049 -0.0094747188 -0.013687861 -0.0075035656 -389.31027 0 Loop time of 0.219187 on 1 procs for 306 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 = -389.30886563 -389.310273291 -389.310273291 Force two-norm initial, final = 0.430354 2.96058e-05 Force max component initial, final = 0.330839 1.65997e-05 Final line search alpha, max atom move = 1 1.65997e-05 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15219 | 0.15219 | 0.15219 | 0.0 | 69.43 Neigh | 0.038342 | 0.038342 | 0.038342 | 0.0 | 17.49 Comm | 0.0089202 | 0.0089202 | 0.0089202 | 0.0 | 4.07 Output | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.02 Modify | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.11 Other | | 0.01946 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 Neighbor list builds = 110 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 : 170528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170528 -389.31343 -389.31343 -271.63658 -339.32648 -109.83882 -365.74444 -389.31343 0 170600 -389.31659 -389.31659 -2.5521513 -4.277523 2.143866 -5.5227968 -389.31659 0 170700 -389.31669 -389.31669 -1.6177503 -0.098387856 -4.6082471 -0.14661602 -389.31669 0 170800 -389.31669 -389.31669 0.18470144 1.4840973 0.053343207 -0.98333623 -389.31669 0 170900 -389.31669 -389.31669 0.081957922 0.10155946 0.092947202 0.0513671 -389.31669 0 171000 -389.31669 -389.31669 0.097970373 0.076521309 0.10626256 0.11112725 -389.31669 0 171100 -389.31669 -389.31669 -9.1426859e-05 -0.015237298 -0.0040040632 0.018967081 -389.31669 0 171125 -389.31669 -389.31669 0.0027866365 0.0030819256 0.0075494632 -0.0022714792 -389.31669 0 Loop time of 0.356014 on 1 procs for 597 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.313430211 -389.316692415 -389.316692415 Force two-norm initial, final = 0.625275 1.60418e-05 Force max component initial, final = 0.4436 9.1459e-06 Final line search alpha, max atom move = 1 9.1459e-06 Iterations, force evaluations = 597 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28394 | 0.28394 | 0.28394 | 0.0 | 79.75 Neigh | 0.023925 | 0.023925 | 0.023925 | 0.0 | 6.72 Comm | 0.012802 | 0.012802 | 0.012802 | 0.0 | 3.60 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.13 Other | | 0.03479 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14404 ave 14404 max 14404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14404 Ave neighs/atom = 124.172 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 : 171125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171125 -389.32875 -389.32875 -223.39968 -234.18213 -87.619161 -348.39775 -389.32875 0 171200 -389.33115 -389.33115 -40.946206 -62.389842 -53.4203 -7.0284748 -389.33115 0 171300 -389.33148 -389.33148 -0.94380773 -1.0204696 -1.791651 -0.019302594 -389.33148 0 171400 -389.33149 -389.33149 0.26336703 0.32904067 0.24686326 0.21419716 -389.33149 0 171500 -389.33149 -389.33149 0.027432913 0.083795936 0.017547347 -0.019044543 -389.33149 0 171600 -389.33149 -389.33149 0.0027554769 0.0097184964 -0.0054012925 0.0039492267 -389.33149 0 171700 -389.33149 -389.33149 -0.0028449814 -0.0026600534 -0.0053304977 -0.0005443931 -389.33149 0 171800 -389.33149 -389.33149 -0.0091659268 -0.0064119468 -0.0076300294 -0.013455804 -389.33149 0 171853 -389.33149 -389.33149 0.00054764617 0.0005613522 0.00056152797 0.00052005835 -389.33149 0 Loop time of 0.453743 on 1 procs for 728 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 = -389.328747435 -389.33148785 -389.33148785 Force two-norm initial, final = 0.526627 1.29094e-06 Force max component initial, final = 0.422207 6.79878e-07 Final line search alpha, max atom move = 1 6.79878e-07 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3557 | 0.3557 | 0.3557 | 0.0 | 78.39 Neigh | 0.036089 | 0.036089 | 0.036089 | 0.0 | 7.95 Comm | 0.016628 | 0.016628 | 0.016628 | 0.0 | 3.66 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.12 Other | | 0.04467 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 Neighbor list builds = 109 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 : 171853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171853 -389.34748 -389.34748 -169.54416 -130.39094 -67.798912 -310.44264 -389.34748 0 171900 -389.34924 -389.34924 -6.0214651 -12.137736 4.0307969 -9.9574562 -389.34924 0 172000 -389.34937 -389.34937 7.2712052 7.6781619 4.3490762 9.7863775 -389.34937 0 172100 -389.34937 -389.34937 -0.19036042 0.16296589 -0.94186856 0.20782142 -389.34937 0 172200 -389.34937 -389.34937 -0.0023711229 -0.00010507881 0.0029669249 -0.0099752148 -389.34937 0 172247 -389.34937 -389.34937 -0.00016878049 -0.0006067986 0.0020532998 -0.0019528427 -389.34937 0 Loop time of 0.260111 on 1 procs for 394 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.347475602 -389.349373056 -389.349373056 Force two-norm initial, final = 0.424487 5.1198e-06 Force max component initial, final = 0.375964 2.48523e-06 Final line search alpha, max atom move = 1 2.48523e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19802 | 0.19802 | 0.19802 | 0.0 | 76.13 Neigh | 0.026547 | 0.026547 | 0.026547 | 0.0 | 10.21 Comm | 0.0096838 | 0.0096838 | 0.0096838 | 0.0 | 3.72 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.14 Other | | 0.02545 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 172247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172247 -389.36489 -389.36489 -145.94031 -78.728399 -53.353414 -305.73913 -389.36489 0 172300 -389.36642 -389.36642 -0.30687701 -26.562145 -9.2651462 34.906661 -389.36642 0 172400 -389.36659 -389.36659 -1.3234521 -7.3356379 -5.0343021 8.3995837 -389.36659 0 172500 -389.3666 -389.3666 0.53664596 0.085184698 1.0128822 0.51187103 -389.3666 0 172597 -389.3666 -389.3666 0.0065796365 0.0051530838 0.0066593857 0.00792644 -389.3666 0 Loop time of 0.238327 on 1 procs for 350 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 = -389.364888635 -389.366598003 -389.366598003 Force two-norm initial, final = 0.397529 1.96381e-05 Force max component initial, final = 0.370106 9.59737e-06 Final line search alpha, max atom move = 1 9.59737e-06 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17628 | 0.17628 | 0.17628 | 0.0 | 73.97 Neigh | 0.029839 | 0.029839 | 0.029839 | 0.0 | 12.52 Comm | 0.0090761 | 0.0090761 | 0.0090761 | 0.0 | 3.81 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.13 Other | | 0.02278 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 172597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172597 -389.37904 -389.37904 -136.11477 -57.227263 -44.37188 -306.74518 -389.37904 0 172600 -389.37914 -389.37914 103.64489 63.049218 57.403862 190.4816 -389.37914 0 172700 -389.38071 -389.38071 -1.736147 -18.553259 10.074673 3.2701448 -389.38071 0 172800 -389.38075 -389.38075 0.60378056 0.6795482 0.5846511 0.54714237 -389.38075 0 172900 -389.38075 -389.38075 0.35560769 0.54095853 0.55700574 -0.031141189 -389.38075 0 173000 -389.38075 -389.38075 0.0045408869 2.0076411e-06 0.018554517 -0.0049338643 -389.38075 0 173100 -389.38075 -389.38075 -0.0045312827 -0.0049139909 -0.0053672486 -0.0033126085 -389.38075 0 173200 -389.38075 -389.38075 -4.8728978e-07 7.9541087e-06 -4.2469676e-06 -5.1690104e-06 -389.38075 0 173280 -389.38075 -389.38075 -6.087612e-07 -7.8899435e-07 -5.3876961e-07 -4.9851964e-07 -389.38075 0 Loop time of 0.419569 on 1 procs for 683 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.379042525 -389.380750201 -389.380750201 Force two-norm initial, final = 0.39247 1.66203e-09 Force max component initial, final = 0.371197 9.54351e-10 Final line search alpha, max atom move = 1 9.54351e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33172 | 0.33172 | 0.33172 | 0.0 | 79.06 Neigh | 0.030323 | 0.030323 | 0.030323 | 0.0 | 7.23 Comm | 0.015138 | 0.015138 | 0.015138 | 0.0 | 3.61 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.13 Other | | 0.04174 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 173280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173280 -389.3893 -389.3893 -187.04463 -130.78471 -91.14904 -339.20015 -389.3893 0 173300 -389.39105 -389.39105 32.978248 38.641006 41.611729 18.682009 -389.39105 0 173400 -389.39158 -389.39158 -9.3878064 -9.5466814 -9.3894778 -9.22726 -389.39158 0 173500 -389.39159 -389.39159 -0.54273648 -0.67361059 -2.0611718 1.106573 -389.39159 0 173600 -389.39159 -389.39159 -0.091169344 -0.0052702439 -0.035006162 -0.23323163 -389.39159 0 173700 -389.39159 -389.39159 0.081164139 0.10301942 0.11826446 0.022208532 -389.39159 0 173800 -389.39159 -389.39159 0.023420779 0.0077204404 -0.029346259 0.091888155 -389.39159 0 173900 -389.39159 -389.39159 0.00062066326 0.013819387 0.011488681 -0.023446079 -389.39159 0 174000 -389.39159 -389.39159 0.051411062 0.070359981 -0.00361861 0.087491814 -389.39159 0 174100 -389.39159 -389.39159 -1.1754849e-06 -5.3594442e-06 4.787187e-06 -2.9541976e-06 -389.39159 0 174200 -389.39159 -389.39159 -2.5876732e-07 -3.636273e-07 -2.9728434e-07 -1.1539033e-07 -389.39159 0 174300 -389.39159 -389.39159 1.3296262e-09 -5.3999949e-10 6.1039464e-09 -1.5750683e-09 -389.39159 0 174312 -389.39159 -389.39159 -1.9431801e-08 -4.0909614e-08 1.3467498e-08 -3.0853288e-08 -389.39159 0 Loop time of 0.6091 on 1 procs for 1032 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 = -389.389301845 -389.391587183 -389.391587183 Force two-norm initial, final = 0.466036 6.42965e-11 Force max component initial, final = 0.410346 4.94664e-11 Final line search alpha, max atom move = 1 4.94664e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49984 | 0.49984 | 0.49984 | 0.0 | 82.06 Neigh | 0.022874 | 0.022874 | 0.022874 | 0.0 | 3.76 Comm | 0.021464 | 0.021464 | 0.021464 | 0.0 | 3.52 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.03 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.14 Other | | 0.06389 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14479 ave 14479 max 14479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14479 Ave neighs/atom = 124.819 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 : 174312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174312 -389.40132 -389.40132 -328.10114 -278.99977 -179.88799 -525.41565 -389.40132 0 174400 -389.40715 -389.40715 -13.683982 -9.9613451 0.21403348 -31.304635 -389.40715 0 174500 -389.40751 -389.40751 6.5514565 5.5563475 7.831369 6.266653 -389.40751 0 174600 -389.40751 -389.40751 0.18796621 0.12389649 0.42148206 0.018520089 -389.40751 0 174700 -389.40751 -389.40751 -0.061398174 0.054678025 -0.0083362397 -0.23053631 -389.40751 0 174800 -389.40751 -389.40751 0.017709234 0.0087159616 0.074899276 -0.030487535 -389.40751 0 174900 -389.40751 -389.40751 1.0514746e-05 6.652056e-05 -8.8251e-06 -2.6151223e-05 -389.40751 0 175000 -389.40751 -389.40751 3.2266404e-08 4.7458218e-08 9.0079204e-08 -4.0738209e-08 -389.40751 0 175070 -389.40751 -389.40751 6.5915976e-08 1.2543141e-07 1.5238371e-07 -8.006719e-08 -389.40751 0 Loop time of 0.480406 on 1 procs for 758 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.401316343 -389.407509373 -389.407509373 Force two-norm initial, final = 0.764968 2.98161e-10 Force max component initial, final = 0.635356 1.84066e-10 Final line search alpha, max atom move = 1 1.84066e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37435 | 0.37435 | 0.37435 | 0.0 | 77.92 Neigh | 0.039547 | 0.039547 | 0.039547 | 0.0 | 8.23 Comm | 0.017802 | 0.017802 | 0.017802 | 0.0 | 3.71 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.03 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.13 Other | | 0.04795 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14517 ave 14517 max 14517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14517 Ave neighs/atom = 125.147 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 : 175070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175070 -389.43012 -389.43012 -410.42347 -274.35738 -190.88226 -766.03079 -389.43012 0 175100 -389.438 -389.438 12.734995 14.112025 12.170702 11.922257 -389.438 0 175200 -389.43989 -389.43989 -36.726768 -30.289356 -11.982438 -67.908509 -389.43989 0 175300 -389.44002 -389.44002 -6.3360472 -6.3829373 -8.2787199 -4.3464845 -389.44002 0 175400 -389.44002 -389.44002 -0.31399467 0.34443717 -0.36066133 -0.92575985 -389.44002 0 175500 -389.44002 -389.44002 0.75267802 0.92077231 0.31449717 1.0227646 -389.44002 0 175600 -389.44002 -389.44002 0.16842805 0.19974173 0.33687543 -0.031333017 -389.44002 0 175700 -389.44002 -389.44002 0.067238029 0.051933881 -0.058921207 0.20870141 -389.44002 0 175800 -389.44002 -389.44002 -0.04845402 -0.089312467 0.07904363 -0.13509322 -389.44002 0 175865 -389.44002 -389.44002 -0.00018584741 0.0028758413 -0.00068074758 -0.002752636 -389.44002 0 Loop time of 0.494457 on 1 procs for 795 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 = -389.430124157 -389.440022479 -389.440022479 Force two-norm initial, final = 1.02462 7.00455e-06 Force max component initial, final = 0.925463 3.4701e-06 Final line search alpha, max atom move = 1 3.4701e-06 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38299 | 0.38299 | 0.38299 | 0.0 | 77.46 Neigh | 0.044209 | 0.044209 | 0.044209 | 0.0 | 8.94 Comm | 0.018375 | 0.018375 | 0.018375 | 0.0 | 3.72 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.12 Other | | 0.04815 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14615 ave 14615 max 14615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14615 Ave neighs/atom = 125.991 Neighbor list builds = 145 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 : 175865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175865 -389.47446 -389.47446 -352.33587 -205.57884 -174.52054 -676.90822 -389.47446 0 175900 -389.47999 -389.47999 -162.07031 -94.681397 -160.4403 -231.08922 -389.47999 0 176000 -389.48075 -389.48075 -7.415588 21.55649 -35.374462 -8.4287923 -389.48075 0 176100 -389.48079 -389.48079 -1.5486817 -2.7262296 -1.477103 -0.44271264 -389.48079 0 176200 -389.48079 -389.48079 -0.14852357 -0.41224306 0.15265439 -0.18598202 -389.48079 0 176300 -389.48079 -389.48079 -0.43559734 -0.73063583 -0.12399962 -0.45215657 -389.48079 0 176374 -389.48079 -389.48079 -0.071795821 -0.059285213 -0.10118165 -0.054920601 -389.48079 0 Loop time of 0.339167 on 1 procs for 509 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 = -389.474463621 -389.48078946 -389.48078946 Force two-norm initial, final = 0.895576 0.000158649 Force max component initial, final = 0.816962 0.000122023 Final line search alpha, max atom move = 1 0.000122023 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25187 | 0.25187 | 0.25187 | 0.0 | 74.26 Neigh | 0.041815 | 0.041815 | 0.041815 | 0.0 | 12.33 Comm | 0.013088 | 0.013088 | 0.013088 | 0.0 | 3.86 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.12 Other | | 0.0319 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 124 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 : 176374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176374 -389.51768 -389.51768 -345.63492 -251.76751 -212.81354 -572.3237 -389.51768 0 176400 -389.52147 -389.52147 198.47394 233.37579 204.90091 157.14511 -389.52147 0 176500 -389.52211 -389.52211 -5.7028734 -11.776854 -0.90045014 -4.4313156 -389.52211 0 176600 -389.52212 -389.52212 0.33022267 1.0442557 -0.091357698 0.037770023 -389.52212 0 176700 -389.52212 -389.52212 -0.022049638 -0.013704427 0.0049699767 -0.057414465 -389.52212 0 176800 -389.52212 -389.52212 4.9315802e-05 -0.0079078655 0.023143192 -0.015087379 -389.52212 0 176833 -389.52212 -389.52212 -3.4047718e-06 4.5242335e-05 1.2636345e-05 -6.8092994e-05 -389.52212 0 Loop time of 0.294338 on 1 procs for 459 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 = -389.517681132 -389.522117736 -389.522117736 Force two-norm initial, final = 0.812405 3.53058e-07 Force max component initial, final = 0.690264 8.21284e-08 Final line search alpha, max atom move = 1 8.21284e-08 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22938 | 0.22938 | 0.22938 | 0.0 | 77.93 Neigh | 0.024481 | 0.024481 | 0.024481 | 0.0 | 8.32 Comm | 0.010859 | 0.010859 | 0.010859 | 0.0 | 3.69 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.13 Other | | 0.02914 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 176833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176833 -389.55524 -389.55524 -266.96562 -208.66722 -173.74194 -418.48771 -389.55524 0 176900 -389.55746 -389.55746 0.85273703 4.6820484 0.23675378 -2.3605911 -389.55746 0 177000 -389.55756 -389.55756 -0.39504241 -0.00041210449 -2.3672389 1.1825238 -389.55756 0 177100 -389.55756 -389.55756 -0.057288783 -0.050363243 -0.057483416 -0.064019691 -389.55756 0 177200 -389.55756 -389.55756 -5.0136377e-06 9.9354809e-06 -2.4741236e-05 -2.3515779e-07 -389.55756 0 177300 -389.55756 -389.55756 3.7073895e-07 4.463749e-07 7.9996619e-07 -1.3412425e-07 -389.55756 0 177348 -389.55756 -389.55756 1.941429e-09 2.5520822e-09 9.7288258e-09 -6.456621e-09 -389.55756 0 Loop time of 0.327668 on 1 procs for 515 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.555239449 -389.557562201 -389.557562201 Force two-norm initial, final = 0.613825 7.06056e-11 Force max component initial, final = 0.504437 1.89636e-11 Final line search alpha, max atom move = 1 1.89636e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25642 | 0.25642 | 0.25642 | 0.0 | 78.26 Neigh | 0.025479 | 0.025479 | 0.025479 | 0.0 | 7.78 Comm | 0.012103 | 0.012103 | 0.012103 | 0.0 | 3.69 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.13 Other | | 0.03318 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 177348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177348 -389.57961 -389.57961 -163.79368 -141.66936 -107.52142 -242.19028 -389.57961 0 177400 -389.58031 -389.58031 -2.7427638 12.629408 -11.728464 -9.1292355 -389.58031 0 177500 -389.58036 -389.58036 0.79721561 1.2829658 0.93379182 0.17488917 -389.58036 0 177600 -389.58036 -389.58036 0.069392198 0.092810309 0.064822549 0.050543738 -389.58036 0 177700 -389.58036 -389.58036 0.011522276 0.10281592 0.045904627 -0.11415372 -389.58036 0 177800 -389.58036 -389.58036 -0.10893074 -0.1332885 -0.18587734 -0.0076263809 -389.58036 0 177900 -389.58036 -389.58036 -0.063527964 -0.072940131 -0.061427802 -0.056215958 -389.58036 0 178000 -389.58036 -389.58036 -0.0025027162 -0.0026212379 0.0099206349 -0.014807546 -389.58036 0 178100 -389.58036 -389.58036 -0.0095587228 -0.013724096 -0.0080386577 -0.0069134151 -389.58036 0 178135 -389.58036 -389.58036 0.00053515947 0.0005655853 0.00034964027 0.00069025283 -389.58036 0 Loop time of 0.47218 on 1 procs for 787 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.57960823 -389.580356303 -389.580356303 Force two-norm initial, final = 0.369199 1.39524e-06 Force max component initial, final = 0.291815 8.31666e-07 Final line search alpha, max atom move = 1 8.31666e-07 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37774 | 0.37774 | 0.37774 | 0.0 | 80.00 Neigh | 0.028369 | 0.028369 | 0.028369 | 0.0 | 6.01 Comm | 0.017057 | 0.017057 | 0.017057 | 0.0 | 3.61 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.13 Other | | 0.04829 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 78 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 : 178135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178135 -389.587 -389.587 -68.640281 -84.965167 -50.046374 -70.909301 -389.587 0 178200 -389.58706 -389.58706 9.7870951 14.827773 3.160376 11.373137 -389.58706 0 178300 -389.58706 -389.58706 -0.042840349 -0.047916578 -0.047714323 -0.032890146 -389.58706 0 178387 -389.58706 -389.58706 0.0042341291 0.0032955065 0.0042953953 0.0051114857 -389.58706 0 Loop time of 0.155415 on 1 procs for 252 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 = -389.587003512 -389.587060519 -389.587060519 Force two-norm initial, final = 0.147576 1.08004e-05 Force max component initial, final = 0.102351 6.15707e-06 Final line search alpha, max atom move = 1 6.15707e-06 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12884 | 0.12884 | 0.12884 | 0.0 | 82.90 Neigh | 0.0041556 | 0.0041556 | 0.0041556 | 0.0 | 2.67 Comm | 0.0054433 | 0.0054433 | 0.0054433 | 0.0 | 3.50 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.02 Modify | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.14 Other | | 0.01672 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 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 : 178387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178387 -389.57793 -389.57793 14.415654 -30.641831 -6.4204793 80.309271 -389.57793 0 178400 -389.57801 -389.57801 -2.3235597 -2.1528574 -2.5172157 -2.3006061 -389.57801 0 178500 -389.57803 -389.57803 0.52613805 0.26950707 1.1550042 0.15390285 -389.57803 0 178600 -389.57803 -389.57803 0.49778426 1.2163293 -0.2726846 0.54970807 -389.57803 0 178700 -389.57803 -389.57803 0.2298222 0.14154056 0.19947588 0.34845016 -389.57803 0 178800 -389.57803 -389.57803 -0.012080178 -0.022670945 -0.016082351 0.0025127612 -389.57803 0 178900 -389.57803 -389.57803 0.0020679707 -0.015542196 -0.013810498 0.035556606 -389.57803 0 179000 -389.57803 -389.57803 0.028345995 0.03951804 0.03299035 0.012529594 -389.57803 0 179100 -389.57803 -389.57803 -0.00021542061 0.0004033109 -0.002023959 0.00097438623 -389.57803 0 179200 -389.57803 -389.57803 -5.3708218e-07 -2.6097022e-06 1.5980488e-06 -5.9959309e-07 -389.57803 0 179293 -389.57803 -389.57803 3.5375596e-09 4.5582649e-09 3.8578739e-09 2.1965399e-09 -389.57803 0 Loop time of 0.522296 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 = -389.577929457 -389.578027558 -389.578027558 Force two-norm initial, final = 0.107608 1.16298e-11 Force max component initial, final = 0.0967338 5.49098e-12 Final line search alpha, max atom move = 1 5.49098e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43797 | 0.43797 | 0.43797 | 0.0 | 83.86 Neigh | 0.010597 | 0.010597 | 0.010597 | 0.0 | 2.03 Comm | 0.017832 | 0.017832 | 0.017832 | 0.0 | 3.41 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.13 Other | | 0.05506 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14617 ave 14617 max 14617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14617 Ave neighs/atom = 126.009 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 : 179293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179293 -389.55057 -389.55057 147.30936 53.960829 124.88562 263.08164 -389.55057 0 179300 -389.55114 -389.55114 -6.7234813 1.9053427 -3.9852055 -18.090581 -389.55114 0 179400 -389.55143 -389.55143 15.621626 19.533934 12.888137 14.442808 -389.55143 0 179500 -389.55144 -389.55144 -0.24661624 -0.25590363 -0.29720266 -0.18674244 -389.55144 0 179600 -389.55144 -389.55144 -0.0076636015 -0.012524024 -0.0040247964 -0.0064419844 -389.55144 0 179700 -389.55144 -389.55144 8.6771139e-06 1.8849599e-05 -5.4750683e-06 1.2656811e-05 -389.55144 0 179709 -389.55144 -389.55144 -4.4934599e-06 -9.4581902e-05 0.00021444589 -0.00013334437 -389.55144 0 Loop time of 0.251204 on 1 procs for 416 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 = -389.550567877 -389.551437717 -389.551437717 Force two-norm initial, final = 0.36605 3.2663e-07 Force max component initial, final = 0.316893 2.5835e-07 Final line search alpha, max atom move = 1 2.5835e-07 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19497 | 0.19497 | 0.19497 | 0.0 | 77.61 Neigh | 0.022508 | 0.022508 | 0.022508 | 0.0 | 8.96 Comm | 0.0093207 | 0.0093207 | 0.0093207 | 0.0 | 3.71 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.03 Modify | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.14 Other | | 0.024 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14617 ave 14617 max 14617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14617 Ave neighs/atom = 126.009 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 : 179709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179709 -389.52699 -389.52699 95.117089 46.693942 8.1301931 230.52713 -389.52699 0 179800 -389.5277 -389.5277 11.511184 15.354806 7.4408191 11.737928 -389.5277 0 179900 -389.52771 -389.52771 0.039960391 0.044674252 -0.16813754 0.24334446 -389.52771 0 180000 -389.52771 -389.52771 0.034894246 -0.068403654 0.13402675 0.039059645 -389.52771 0 180100 -389.52771 -389.52771 -0.00053012388 -0.013079594 0.028583801 -0.017094578 -389.52771 0 180200 -389.52771 -389.52771 -9.4340538e-06 -5.8282034e-06 1.127092e-06 -2.360105e-05 -389.52771 0 180300 -389.52771 -389.52771 -3.0056389e-07 -3.0999532e-07 -2.5762958e-07 -3.3406677e-07 -389.52771 0 180382 -389.52771 -389.52771 3.7536391e-09 3.9442637e-09 4.1076463e-09 3.2090073e-09 -389.52771 0 Loop time of 0.409819 on 1 procs for 673 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 = -389.526993272 -389.527705229 -389.527705229 Force two-norm initial, final = 0.293232 8.07114e-12 Force max component initial, final = 0.277737 4.95003e-12 Final line search alpha, max atom move = 1 4.95003e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33432 | 0.33432 | 0.33432 | 0.0 | 81.58 Neigh | 0.01829 | 0.01829 | 0.01829 | 0.0 | 4.46 Comm | 0.014479 | 0.014479 | 0.014479 | 0.0 | 3.53 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.14 Other | | 0.04205 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14601 ave 14601 max 14601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14601 Ave neighs/atom = 125.871 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 : 180382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180382 -389.497 -389.497 168.39719 153.1038 34.986612 317.10116 -389.497 0 180400 -389.49809 -389.49809 5.5932053 12.946519 -0.57678191 4.4098783 -389.49809 0 180500 -389.49832 -389.49832 -2.3198745 -5.4208733 -1.069584 -0.4691664 -389.49832 0 180600 -389.49832 -389.49832 -0.54163325 -0.94027256 -0.23950149 -0.44512569 -389.49832 0 180700 -389.49832 -389.49832 -0.29629872 -0.44760126 -0.094813873 -0.34648102 -389.49832 0 180800 -389.49832 -389.49832 -0.35510518 -0.30317146 -0.39595208 -0.36619199 -389.49832 0 180854 -389.49832 -389.49832 0.0010212116 0.0058470459 0.0013210361 -0.0041044471 -389.49832 0 Loop time of 0.294659 on 1 procs for 472 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 = -389.496996259 -389.498323209 -389.498323209 Force two-norm initial, final = 0.437857 1.04414e-05 Force max component initial, final = 0.382096 7.04668e-06 Final line search alpha, max atom move = 1 7.04668e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23422 | 0.23422 | 0.23422 | 0.0 | 79.49 Neigh | 0.019965 | 0.019965 | 0.019965 | 0.0 | 6.78 Comm | 0.010616 | 0.010616 | 0.010616 | 0.0 | 3.60 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.13 Other | | 0.0294 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 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 : 180854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180854 -389.46782 -389.46782 249.17748 303.66427 57.9456 385.92257 -389.46782 0 180900 -389.46971 -389.46971 87.483607 67.975567 98.974767 95.500487 -389.46971 0 181000 -389.46982 -389.46982 0.039425652 0.28486876 -0.25177529 0.08518348 -389.46982 0 181100 -389.46982 -389.46982 -0.12133484 -0.074947955 -0.23407602 -0.054980553 -389.46982 0 181200 -389.46982 -389.46982 -0.33668238 -0.20312386 -0.40346587 -0.40345742 -389.46982 0 181300 -389.46982 -389.46982 0.041231609 0.019051059 0.057196216 0.047447552 -389.46982 0 181400 -389.46982 -389.46982 -0.0001050403 -0.00019056561 -9.532121e-05 -2.9234094e-05 -389.46982 0 181500 -389.46982 -389.46982 3.4901897e-06 3.1078944e-06 3.8403426e-06 3.5223321e-06 -389.46982 0 181600 -389.46982 -389.46982 -1.6001212e-10 8.9651427e-10 -3.432428e-09 2.0558773e-09 -389.46982 0 181700 -389.46982 -389.46982 4.2160568e-09 4.1312259e-09 5.8543082e-09 2.6626364e-09 -389.46982 0 181734 -389.46982 -389.46982 -7.8180699e-10 1.2052328e-09 -3.42703e-09 -1.236238e-10 -389.46982 0 Loop time of 0.50993 on 1 procs for 880 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 = -389.467817957 -389.469820543 -389.469820543 Force two-norm initial, final = 0.607175 4.47932e-12 Force max component initial, final = 0.465144 4.13318e-12 Final line search alpha, max atom move = 1 4.13318e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42977 | 0.42977 | 0.42977 | 0.0 | 84.28 Neigh | 0.0087121 | 0.0087121 | 0.0087121 | 0.0 | 1.71 Comm | 0.017281 | 0.017281 | 0.017281 | 0.0 | 3.39 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.14 Other | | 0.05332 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14554 ave 14554 max 14554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14554 Ave neighs/atom = 125.466 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 : 181734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181734 -389.44632 -389.44632 311.72058 431.57504 69.484515 434.10218 -389.44632 0 181800 -389.44877 -389.44877 23.230651 26.690455 12.559738 30.441762 -389.44877 0 181900 -389.44887 -389.44887 0.009579226 0.42855708 0.15556187 -0.55538127 -389.44887 0 182000 -389.44887 -389.44887 -0.027830051 -0.14382426 0.0079946359 0.052339476 -389.44887 0 182100 -389.44887 -389.44887 -0.0072540877 0.13969308 0.024665745 -0.18612108 -389.44887 0 182200 -389.44887 -389.44887 7.0175705e-06 -3.2469572e-05 0.00010351992 -4.9997633e-05 -389.44887 0 182300 -389.44887 -389.44887 6.3542628e-08 5.6618031e-07 -2.7476617e-07 -1.0078625e-07 -389.44887 0 182385 -389.44887 -389.44887 3.3405475e-08 -2.6134649e-08 1.1408403e-07 1.2267041e-08 -389.44887 0 Loop time of 0.377388 on 1 procs for 651 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 = -389.446317375 -389.448870532 -389.448870532 Force two-norm initial, final = 0.75256 1.43679e-10 Force max component initial, final = 0.523425 1.37676e-10 Final line search alpha, max atom move = 1 1.37676e-10 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31003 | 0.31003 | 0.31003 | 0.0 | 82.15 Neigh | 0.015723 | 0.015723 | 0.015723 | 0.0 | 4.17 Comm | 0.013041 | 0.013041 | 0.013041 | 0.0 | 3.46 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.15 Other | | 0.03793 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14602 Ave neighs/atom = 125.879 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 : 182385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182385 -389.43465 -389.43465 276.02681 352.86928 47.815799 427.39534 -389.43465 0 182400 -389.43613 -389.43613 16.069967 10.277768 37.021806 0.91032731 -389.43613 0 182500 -389.43697 -389.43697 -1.1412527 -1.5092767 -0.9986382 -0.91584311 -389.43697 0 182600 -389.43698 -389.43698 -1.1648082 -1.418677 -1.1261703 -0.94957727 -389.43698 0 182700 -389.43698 -389.43698 -0.002426811 -0.0010994667 -0.0066283662 0.00044739987 -389.43698 0 182800 -389.43698 -389.43698 -4.119494e-05 -0.00022614466 0.00020740241 -0.00010484257 -389.43698 0 182900 -389.43698 -389.43698 -1.2553524e-07 8.3128224e-07 -2.2793258e-07 -9.7995539e-07 -389.43698 0 183000 -389.43698 -389.43698 2.5535716e-08 2.0744119e-08 2.5150447e-08 3.0712583e-08 -389.43698 0 183060 -389.43698 -389.43698 -7.8930056e-10 -1.2486978e-09 -2.6534643e-09 1.5342604e-09 -389.43698 0 Loop time of 0.404699 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 = -389.434651753 -389.436984633 -389.436984633 Force two-norm initial, final = 0.678665 5.22175e-12 Force max component initial, final = 0.515612 3.20389e-12 Final line search alpha, max atom move = 1 3.20389e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32875 | 0.32875 | 0.32875 | 0.0 | 81.23 Neigh | 0.020223 | 0.020223 | 0.020223 | 0.0 | 5.00 Comm | 0.01418 | 0.01418 | 0.01418 | 0.0 | 3.50 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.12 Other | | 0.04094 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14598 ave 14598 max 14598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14598 Ave neighs/atom = 125.845 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 : 183060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183060 -389.43028 -389.43028 264.40394 305.86734 44.455152 442.88933 -389.43028 0 183100 -389.4324 -389.4324 -9.0513492 -10.817824 -6.3704254 -9.9657976 -389.4324 0 183200 -389.43276 -389.43276 -1.8315709 -1.3539302 -0.11670401 -4.0240786 -389.43276 0 183300 -389.43277 -389.43277 -1.5081813 -2.5447451 -2.7740995 0.79430089 -389.43277 0 183400 -389.43277 -389.43277 -1.087103 0.070947238 -1.3344542 -1.9978021 -389.43277 0 183500 -389.43277 -389.43277 -0.43172341 0.38830055 -0.52893078 -1.15454 -389.43277 0 183600 -389.43277 -389.43277 -0.066512231 -0.11189111 -0.060053212 -0.027592373 -389.43277 0 183700 -389.43277 -389.43277 -0.076484643 -0.21053982 0.014654943 -0.033569047 -389.43277 0 183794 -389.43277 -389.43277 -0.017875351 -0.010990393 -0.049412336 0.0067766775 -389.43277 0 Loop time of 0.463244 on 1 procs for 734 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 = -389.430275561 -389.432769999 -389.432769999 Force two-norm initial, final = 0.657542 6.29505e-05 Force max component initial, final = 0.534583 5.96978e-05 Final line search alpha, max atom move = 1 5.96978e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37507 | 0.37507 | 0.37507 | 0.0 | 80.97 Neigh | 0.022628 | 0.022628 | 0.022628 | 0.0 | 4.88 Comm | 0.016416 | 0.016416 | 0.016416 | 0.0 | 3.54 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.13 Other | | 0.0484 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 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 : 183794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183794 -389.43039 -389.43039 171.56165 69.226433 38.0413 407.41722 -389.43039 0 183800 -389.43111 -389.43111 -180.80297 -237.81999 -254.27283 -50.316091 -389.43111 0 183900 -389.43235 -389.43235 -10.34407 -16.452022 -3.437712 -11.142478 -389.43235 0 184000 -389.43241 -389.43241 0.35738381 0.36018046 0.37263481 0.33933617 -389.43241 0 184100 -389.43241 -389.43241 -0.046003508 -0.39378579 0.15461374 0.10116153 -389.43241 0 184200 -389.43241 -389.43241 -0.018324092 -0.057555931 -0.027308357 0.029892012 -389.43241 0 184257 -389.43241 -389.43241 0.00012301194 -0.00090229778 0.0011694738 0.00010185987 -389.43241 0 Loop time of 0.283488 on 1 procs for 463 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 = -389.430391583 -389.432410555 -389.432410555 Force two-norm initial, final = 0.504584 2.32916e-06 Force max component initial, final = 0.492052 1.41345e-06 Final line search alpha, max atom move = 1 1.41345e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22837 | 0.22837 | 0.22837 | 0.0 | 80.56 Neigh | 0.015332 | 0.015332 | 0.015332 | 0.0 | 5.41 Comm | 0.010194 | 0.010194 | 0.010194 | 0.0 | 3.60 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.12 Other | | 0.02917 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14513 ave 14513 max 14513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14513 Ave neighs/atom = 125.112 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 : 184257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184257 -389.43 -389.43 143.33717 36.817127 33.033441 360.16093 -389.43 0 184300 -389.43105 -389.43105 20.892359 54.368589 55.152933 -46.844446 -389.43105 0 184400 -389.43136 -389.43136 -4.282954 -3.1021346 -2.9614577 -6.7852697 -389.43136 0 184500 -389.43137 -389.43137 -0.075723393 -0.057416393 -0.11989335 -0.049860434 -389.43137 0 184600 -389.43137 -389.43137 -0.0019869879 -7.1292528e-05 -0.014107968 0.0082182967 -389.43137 0 184700 -389.43137 -389.43137 -1.0520435e-07 -4.6937414e-06 9.1330945e-06 -4.7549661e-06 -389.43137 0 184767 -389.43137 -389.43137 4.6095644e-08 -1.922287e-08 -9.2363188e-08 2.4987299e-07 -389.43137 0 Loop time of 0.329393 on 1 procs for 510 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 = -389.429998823 -389.43136783 -389.43136783 Force two-norm initial, final = 0.441575 6.47729e-10 Force max component initial, final = 0.43519 3.01817e-10 Final line search alpha, max atom move = 1 3.01817e-10 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25206 | 0.25206 | 0.25206 | 0.0 | 76.52 Neigh | 0.032623 | 0.032623 | 0.032623 | 0.0 | 9.90 Comm | 0.012414 | 0.012414 | 0.012414 | 0.0 | 3.77 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.12 Other | | 0.03183 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14513 ave 14513 max 14513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14513 Ave neighs/atom = 125.112 Neighbor list builds = 98 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184767 -389.42697 -389.42697 103.18094 33.155965 22.311864 254.07498 -389.42697 0 184800 -389.42742 -389.42742 -4.6179421 -1.2237195 1.1855954 -13.815702 -389.42742 0 184900 -389.42755 -389.42755 -0.59929047 -0.21922308 -0.35642531 -1.222223 -389.42755 0 185000 -389.42755 -389.42755 0.17325733 0.11772059 0.4941987 -0.092147291 -389.42755 0 185100 -389.42755 -389.42755 0.12097203 0.27208407 -0.088478865 0.17931087 -389.42755 0 185200 -389.42755 -389.42755 -0.021747609 -0.045948456 0.039701556 -0.058995926 -389.42755 0 185300 -389.42755 -389.42755 -2.3067578e-05 -8.1325598e-05 9.2144535e-05 -8.0021672e-05 -389.42755 0 185400 -389.42755 -389.42755 -5.7291086e-07 -3.7015115e-07 -1.1703452e-06 -1.7823628e-07 -389.42755 0 185442 -389.42755 -389.42755 -1.0377e-07 -2.5922642e-07 -6.3053841e-09 -4.5778205e-08 -389.42755 0 Loop time of 0.420737 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 = -389.426974642 -389.427553285 -389.427553285 Force two-norm initial, final = 0.312251 3.55815e-10 Force max component initial, final = 0.307119 3.13453e-10 Final line search alpha, max atom move = 1 3.13453e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33714 | 0.33714 | 0.33714 | 0.0 | 80.13 Neigh | 0.025113 | 0.025113 | 0.025113 | 0.0 | 5.97 Comm | 0.015026 | 0.015026 | 0.015026 | 0.0 | 3.57 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.14 Other | | 0.04279 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 185442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185442 -389.42011 -389.42011 64.467017 -36.589259 21.700817 208.28949 -389.42011 0 185500 -389.42041 -389.42041 -23.734096 -31.844652 -36.456159 -2.9014769 -389.42041 0 185600 -389.42048 -389.42048 -0.041045226 0.20653733 -0.61348581 0.28381281 -389.42048 0 185700 -389.42048 -389.42048 -0.024781025 -0.052562327 -0.015754338 -0.0060264088 -389.42048 0 185800 -389.42048 -389.42048 -0.10011185 0.013441195 -0.048734236 -0.26504251 -389.42048 0 185900 -389.42048 -389.42048 -0.037433821 -0.032939129 -0.042265292 -0.037097043 -389.42048 0 185937 -389.42048 -389.42048 -4.7116007e-06 8.7837724e-05 -4.5014945e-05 -5.6957581e-05 -389.42048 0 Loop time of 0.320241 on 1 procs for 495 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 = -389.420107308 -389.420484559 -389.420484559 Force two-norm initial, final = 0.258088 5.90295e-07 Force max component initial, final = 0.251836 1.30921e-07 Final line search alpha, max atom move = 1 1.30921e-07 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25016 | 0.25016 | 0.25016 | 0.0 | 78.12 Neigh | 0.026412 | 0.026412 | 0.026412 | 0.0 | 8.25 Comm | 0.011623 | 0.011623 | 0.011623 | 0.0 | 3.63 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.13 Other | | 0.03157 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 87 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185937 -389.41385 -389.41385 -39.072649 -242.09509 18.524763 106.35238 -389.41385 0 186000 -389.41404 -389.41404 -0.56392347 -0.18634138 0.080612152 -1.5860412 -389.41404 0 186100 -389.41405 -389.41405 0.34616569 0.66736546 0.32527601 0.045855611 -389.41405 0 186200 -389.41405 -389.41405 0.13958456 -0.032390997 0.47637138 -0.025226702 -389.41405 0 186300 -389.41405 -389.41405 -0.10620925 -0.12340956 -0.10626907 -0.088949132 -389.41405 0 186400 -389.41405 -389.41405 0.030632814 0.036151371 0.034507816 0.021239254 -389.41405 0 186500 -389.41405 -389.41405 0.0004742823 -0.012043235 0.0072010001 0.0062650814 -389.41405 0 186600 -389.41405 -389.41405 -0.017781758 -0.014855843 -0.020925431 -0.017564 -389.41405 0 186700 -389.41405 -389.41405 -0.00037328065 -0.001140652 -0.0017454117 0.0017662218 -389.41405 0 186761 -389.41405 -389.41405 4.5181328e-05 -1.6703999e-05 7.2329654e-05 7.991833e-05 -389.41405 0 Loop time of 0.473058 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 = -389.413850923 -389.414049698 -389.414049698 Force two-norm initial, final = 0.322234 1.86654e-07 Force max component initial, final = 0.292763 9.66165e-08 Final line search alpha, max atom move = 1 9.66165e-08 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39876 | 0.39876 | 0.39876 | 0.0 | 84.29 Neigh | 0.0081091 | 0.0081091 | 0.0081091 | 0.0 | 1.71 Comm | 0.016366 | 0.016366 | 0.016366 | 0.0 | 3.46 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.14 Other | | 0.04906 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 Neighbor list builds = 26 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 : 186761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186761 -389.41109 -389.41109 -97.442314 -297.28882 17.784355 -12.822476 -389.41109 0 186800 -389.41139 -389.41139 -2.580894 -1.9011178 -3.3151192 -2.5264451 -389.41139 0 186900 -389.4114 -389.4114 0.036755025 0.028115392 0.024059565 0.058090119 -389.4114 0 187000 -389.4114 -389.4114 0.00024075435 0.0036679276 -0.0025915687 -0.00035409592 -389.4114 0 187073 -389.4114 -389.4114 2.3822693e-05 -7.5090347e-05 0.00014485036 1.708062e-06 -389.4114 0 Loop time of 0.181569 on 1 procs for 312 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 = -389.411091577 -389.411395193 -389.411395193 Force two-norm initial, final = 0.363279 2.579e-07 Force max component initial, final = 0.359497 1.75104e-07 Final line search alpha, max atom move = 1 1.75104e-07 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15053 | 0.15053 | 0.15053 | 0.0 | 82.90 Neigh | 0.0060408 | 0.0060408 | 0.0060408 | 0.0 | 3.33 Comm | 0.0061679 | 0.0061679 | 0.0061679 | 0.0 | 3.40 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.14 Other | | 0.01854 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14521 ave 14521 max 14521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14521 Ave neighs/atom = 125.181 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 : 187073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187073 -389.41368 -389.41368 -188.09131 -405.57431 -1.2511819 -157.44843 -389.41368 0 187100 -389.41446 -389.41446 0.4284168 0.62813853 0.2501329 0.40697897 -389.41446 0 187200 -389.41451 -389.41451 -0.17288168 -0.17999833 -0.10661423 -0.23203248 -389.41451 0 187300 -389.41451 -389.41451 -0.0059311946 -0.18653498 0.088799727 0.079941669 -389.41451 0 187400 -389.41451 -389.41451 -0.0013659891 0.0074834283 -0.0012491049 -0.010332291 -389.41451 0 187441 -389.41451 -389.41451 0.00027118713 -0.009749011 0.021156492 -0.01059392 -389.41451 0 Loop time of 0.209792 on 1 procs for 368 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 = -389.413675274 -389.414511378 -389.414511378 Force two-norm initial, final = 0.530239 3.11315e-05 Force max component initial, final = 0.490362 2.55653e-05 Final line search alpha, max atom move = 1 2.55653e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17468 | 0.17468 | 0.17468 | 0.0 | 83.26 Neigh | 0.0060713 | 0.0060713 | 0.0060713 | 0.0 | 2.89 Comm | 0.0071104 | 0.0071104 | 0.0071104 | 0.0 | 3.39 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.03 Modify | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.15 Other | | 0.02156 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14521 ave 14521 max 14521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14521 Ave neighs/atom = 125.181 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 : 187441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187441 -389.42319 -389.42319 -174.86263 -339.07318 9.4206205 -194.93533 -389.42319 0 187500 -389.424 -389.424 1.1554673 -6.8881137 8.3018092 2.0527064 -389.424 0 187600 -389.42403 -389.42403 1.0300108 0.3286383 0.15935261 2.6020414 -389.42403 0 187700 -389.42403 -389.42403 0.7963671 -0.02327148 1.428172 0.98420073 -389.42403 0 187800 -389.42403 -389.42403 0.20725887 0.41148101 0.058361109 0.15193448 -389.42403 0 187900 -389.42403 -389.42403 -0.011000122 -0.01860324 0.05912366 -0.073520785 -389.42403 0 187989 -389.42403 -389.42403 0.00018225895 5.4583563e-05 0.00026155698 0.00023063631 -389.42403 0 Loop time of 0.317039 on 1 procs for 548 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 = -389.423189706 -389.424034306 -389.424034306 Force two-norm initial, final = 0.477509 4.62334e-07 Force max component initial, final = 0.40983 3.15978e-07 Final line search alpha, max atom move = 1 3.15978e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26216 | 0.26216 | 0.26216 | 0.0 | 82.69 Neigh | 0.011014 | 0.011014 | 0.011014 | 0.0 | 3.47 Comm | 0.010966 | 0.010966 | 0.010966 | 0.0 | 3.46 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.14 Other | | 0.03239 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 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 : 187989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187989 -389.43531 -389.43531 -101.18953 -192.47151 41.779487 -152.87656 -389.43531 0 188000 -389.43569 -389.43569 -27.513565 4.4870935 -31.208722 -55.819066 -389.43569 0 188100 -389.43578 -389.43578 -0.49978374 -0.97794382 -0.3474849 -0.17392252 -389.43578 0 188200 -389.43578 -389.43578 -0.18504371 -0.12386621 -0.18205727 -0.24920765 -389.43578 0 188300 -389.43578 -389.43578 -0.0009155979 -0.00028125206 -0.00197944 -0.00048610165 -389.43578 0 188400 -389.43578 -389.43578 0.00034357089 0.0004285701 0.00042039982 0.00018174275 -389.43578 0 188434 -389.43578 -389.43578 -3.7671796e-07 -3.3114893e-06 8.6345112e-06 -6.4531758e-06 -389.43578 0 Loop time of 0.259596 on 1 procs for 445 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 = -389.435310616 -389.435775455 -389.435775455 Force two-norm initial, final = 0.305252 1.36661e-08 Force max component initial, final = 0.23257 1.04297e-08 Final line search alpha, max atom move = 1 1.04297e-08 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21298 | 0.21298 | 0.21298 | 0.0 | 82.04 Neigh | 0.010842 | 0.010842 | 0.010842 | 0.0 | 4.18 Comm | 0.0090296 | 0.0090296 | 0.0090296 | 0.0 | 3.48 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.03 Modify | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.13 Other | | 0.02634 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14545 ave 14545 max 14545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14545 Ave neighs/atom = 125.388 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 : 188434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188434 -389.44546 -389.44546 -24.582597 -72.183681 80.264315 -81.828424 -389.44546 0 188500 -389.4456 -389.4456 2.7865342 3.2294742 2.3966919 2.7334364 -389.4456 0 188600 -389.4456 -389.4456 -0.46212679 -0.19096149 0.086566358 -1.2819853 -389.4456 0 188700 -389.4456 -389.4456 -0.69769913 -0.62680947 -0.91980964 -0.54647828 -389.4456 0 188800 -389.4456 -389.4456 -0.5200477 -0.64377114 -0.48760285 -0.42876911 -389.4456 0 188900 -389.4456 -389.4456 -0.010158928 -0.020942953 0.0045773777 -0.01411121 -389.4456 0 189000 -389.4456 -389.4456 -0.016070848 -0.018700575 -0.017964878 -0.011547091 -389.4456 0 189100 -389.4456 -389.4456 -0.021486424 -0.010388586 -0.034948836 -0.019121849 -389.4456 0 189200 -389.4456 -389.4456 7.0926241e-05 -0.0011571689 0.00015896365 0.001210984 -389.4456 0 189248 -389.4456 -389.4456 3.8679046e-05 -1.7117985e-05 3.9199728e-05 9.3955396e-05 -389.4456 0 Loop time of 0.484493 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 = -389.445457299 -389.445597867 -389.445597867 Force two-norm initial, final = 0.165771 1.30907e-07 Force max component initial, final = 0.0988587 1.13516e-07 Final line search alpha, max atom move = 1 1.13516e-07 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40862 | 0.40862 | 0.40862 | 0.0 | 84.34 Neigh | 0.0077512 | 0.0077512 | 0.0077512 | 0.0 | 1.60 Comm | 0.016263 | 0.016263 | 0.016263 | 0.0 | 3.36 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.13 Other | | 0.05108 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 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 : 189248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189248 -389.45106 -389.45106 49.286158 20.74241 124.15636 2.9597066 -389.45106 0 189300 -389.45107 -389.45107 0.00029226457 0.03153414 -0.049067531 0.018410184 -389.45107 0 189347 -389.45107 -389.45107 0.013033482 0.027713894 -0.0044754082 0.01586196 -389.45107 0 Loop time of 0.0546069 on 1 procs for 99 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.451061727 -389.451072182 -389.451072182 Force two-norm initial, final = 0.152109 3.9034e-05 Force max component initial, final = 0.149987 3.34829e-05 Final line search alpha, max atom move = 1 3.34829e-05 Iterations, force evaluations = 99 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046542 | 0.046542 | 0.046542 | 0.0 | 85.23 Neigh | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 1.13 Comm | 0.0018206 | 0.0018206 | 0.0018206 | 0.0 | 3.33 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.02 Modify | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.14 Other | | 0.005535 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 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 : 189347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189347 -389.4515 -389.4515 116.33823 96.504784 171.1027 81.407209 -389.4515 0 189400 -389.45167 -389.45167 -2.5082692 -2.5729668 -2.4640308 -2.4878099 -389.45167 0 189500 -389.45167 -389.45167 0.19217255 0.11853934 0.15032899 0.30764933 -389.45167 0 189600 -389.45167 -389.45167 0.12852869 0.18900581 0.018256725 0.17832354 -389.45167 0 189700 -389.45167 -389.45167 0.0062505059 0.023057171 -0.0088454931 0.0045398399 -389.45167 0 189800 -389.45167 -389.45167 0.00086433842 0.0040742663 -0.00020625776 -0.0012749933 -389.45167 0 189900 -389.45167 -389.45167 1.3303092e-07 5.686805e-07 -1.8580709e-07 1.6219368e-08 -389.45167 0 189990 -389.45167 -389.45167 -9.9050996e-08 -1.4108726e-07 -9.1261057e-08 -6.4804667e-08 -389.45167 0 Loop time of 0.387964 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.451504797 -389.45167421 -389.45167421 Force two-norm initial, final = 0.25855 2.19682e-10 Force max component initial, final = 0.206714 1.70481e-10 Final line search alpha, max atom move = 1 1.70481e-10 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3269 | 0.3269 | 0.3269 | 0.0 | 84.26 Neigh | 0.0063465 | 0.0063465 | 0.0063465 | 0.0 | 1.64 Comm | 0.013149 | 0.013149 | 0.013149 | 0.0 | 3.39 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.14 Other | | 0.04094 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 189990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189990 -389.44816 -389.44816 143.63364 138.79175 201.00029 91.108874 -389.44816 0 190000 -389.44849 -389.44849 68.096507 114.91097 11.570553 77.807996 -389.44849 0 190100 -389.44859 -389.44859 -1.2880291 -2.3643556 -1.7995214 0.2997898 -389.44859 0 190200 -389.44859 -389.44859 -0.72882864 -0.9704812 -0.35888461 -0.85712013 -389.44859 0 190300 -389.44859 -389.44859 -0.4278905 -0.43917541 -0.65106054 -0.19343556 -389.44859 0 190400 -389.44859 -389.44859 0.054208001 -0.015336208 0.067242059 0.11071815 -389.44859 0 190500 -389.44859 -389.44859 0.025465103 -0.055473371 0.053249548 0.078619132 -389.44859 0 190600 -389.44859 -389.44859 0.050322361 0.044944851 0.06448296 0.041539272 -389.44859 0 190675 -389.44859 -389.44859 -0.0032455034 -0.031223095 0.01198443 0.0095021553 -389.44859 0 Loop time of 0.404451 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 = -389.448163244 -389.448593875 -389.448593875 Force two-norm initial, final = 0.319145 4.35688e-05 Force max component initial, final = 0.242878 3.77364e-05 Final line search alpha, max atom move = 1 3.77364e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34301 | 0.34301 | 0.34301 | 0.0 | 84.81 Neigh | 0.0051548 | 0.0051548 | 0.0051548 | 0.0 | 1.27 Comm | 0.013389 | 0.013389 | 0.013389 | 0.0 | 3.31 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.03 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.14 Other | | 0.04224 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 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 : 190675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190675 -389.44213 -389.44213 106.91901 106.71706 170.32077 43.719206 -389.44213 0 190700 -389.44257 -389.44257 -6.7654858 -14.454183 5.6590655 -11.50134 -389.44257 0 190800 -389.44259 -389.44259 -5.7060585 -7.316282 -4.5294981 -5.2723954 -389.44259 0 190900 -389.44259 -389.44259 -0.18612405 -0.10572348 -0.0026519665 -0.4499967 -389.44259 0 191000 -389.44259 -389.44259 -0.0096535388 -0.013591372 -0.0026554664 -0.012713778 -389.44259 0 191021 -389.44259 -389.44259 0.00082423347 0.0014491688 0.0014632677 -0.00043973611 -389.44259 0 Loop time of 0.22316 on 1 procs for 346 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 = -389.442133977 -389.442592999 -389.442592999 Force two-norm initial, final = 0.255583 6.2965e-06 Force max component initial, final = 0.205858 1.76864e-06 Final line search alpha, max atom move = 1 1.76864e-06 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1783 | 0.1783 | 0.1783 | 0.0 | 79.90 Neigh | 0.014389 | 0.014389 | 0.014389 | 0.0 | 6.45 Comm | 0.0078504 | 0.0078504 | 0.0078504 | 0.0 | 3.52 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.03 Modify | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.12 Other | | 0.02228 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 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 : 191021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191021 -389.43196 -389.43196 62.590506 59.306538 120.99697 7.4680086 -389.43196 0 191100 -389.43242 -389.43242 -1.7636999 -0.131159 -2.0597467 -3.1001941 -389.43242 0 191200 -389.43242 -389.43242 -0.38860417 -0.17695626 -0.88364487 -0.10521138 -389.43242 0 191300 -389.43242 -389.43242 -1.0687312 -1.5863405 -1.4854796 -0.13437366 -389.43242 0 191400 -389.43242 -389.43242 -0.024709503 -0.0069071482 0.016115047 -0.083336408 -389.43242 0 191475 -389.43242 -389.43242 0.034662154 0.055453926 0.033419647 0.015112889 -389.43242 0 Loop time of 0.270191 on 1 procs for 454 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 = -389.431956438 -389.432424397 -389.432424397 Force two-norm initial, final = 0.175553 8.06462e-05 Force max component initial, final = 0.146272 6.70467e-05 Final line search alpha, max atom move = 1 6.70467e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22703 | 0.22703 | 0.22703 | 0.0 | 84.02 Neigh | 0.0060699 | 0.0060699 | 0.0060699 | 0.0 | 2.25 Comm | 0.0089309 | 0.0089309 | 0.0089309 | 0.0 | 3.31 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.03 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.15 Other | | 0.0277 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 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 : 191475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191475 -389.41829 -389.41829 91.559169 107.97261 123.82503 42.879862 -389.41829 0 191500 -389.41902 -389.41902 -2.6554152 -15.240177 14.489432 -7.2155009 -389.41902 0 191600 -389.41906 -389.41906 -1.2955543 -1.0390657 -2.1645467 -0.68305062 -389.41906 0 191700 -389.41906 -389.41906 -0.84470872 -0.31070163 -0.88765453 -1.33577 -389.41906 0 191800 -389.41906 -389.41906 -1.3105076 -1.906665 -0.48334149 -1.5415163 -389.41906 0 191900 -389.41906 -389.41906 -0.056686652 -0.27476144 0.034780557 0.069920925 -389.41906 0 192000 -389.41906 -389.41906 0.00012785615 0.00056168348 -8.0519162e-05 -9.7595867e-05 -389.41906 0 192013 -389.41906 -389.41906 -0.00018226285 -0.00034358485 -0.00013603301 -6.7170709e-05 -389.41906 0 Loop time of 0.329392 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 = -389.4182862 -389.419064797 -389.419064797 Force two-norm initial, final = 0.221218 1.14601e-06 Force max component initial, final = 0.149711 4.15477e-07 Final line search alpha, max atom move = 1 4.15477e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26975 | 0.26975 | 0.26975 | 0.0 | 81.89 Neigh | 0.014191 | 0.014191 | 0.014191 | 0.0 | 4.31 Comm | 0.011449 | 0.011449 | 0.011449 | 0.0 | 3.48 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.14 Other | | 0.03345 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 192013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192013 -389.40413 -389.40413 131.12001 177.4454 118.47931 97.435305 -389.40413 0 192100 -389.40527 -389.40527 4.4402984 3.3080881 5.4031906 4.6096165 -389.40527 0 192200 -389.40527 -389.40527 0.53768344 0.23341391 0.6946164 0.68502002 -389.40527 0 192300 -389.40527 -389.40527 0.30469308 0.12850259 0.3068392 0.47873745 -389.40527 0 192400 -389.40527 -389.40527 -0.032767863 0.30752482 -0.012678159 -0.39315025 -389.40527 0 192461 -389.40527 -389.40527 0.0021891652 0.0016394927 0.0011601708 0.0037678321 -389.40527 0 Loop time of 0.262808 on 1 procs for 448 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 = -389.404129773 -389.405274894 -389.405274894 Force two-norm initial, final = 0.299796 7.48057e-06 Force max component initial, final = 0.214585 4.55705e-06 Final line search alpha, max atom move = 1 4.55705e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21672 | 0.21672 | 0.21672 | 0.0 | 82.46 Neigh | 0.0098183 | 0.0098183 | 0.0098183 | 0.0 | 3.74 Comm | 0.0090203 | 0.0090203 | 0.0090203 | 0.0 | 3.43 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.17 Other | | 0.02675 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 192461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192461 -389.39189 -389.39189 139.95987 199.15168 94.828119 125.89981 -389.39189 0 192500 -389.39304 -389.39304 -1.7823625 -2.349564 -2.0928253 -0.90469831 -389.39304 0 192600 -389.39311 -389.39311 -0.29976022 0.1300868 -0.17982732 -0.84954015 -389.39311 0 192700 -389.39311 -389.39311 -0.21763765 -0.026344758 0.018602124 -0.64517032 -389.39311 0 192800 -389.39311 -389.39311 -0.21993407 0.15548348 -0.22898267 -0.58630303 -389.39311 0 192900 -389.39311 -389.39311 -0.010501732 4.2266708e-06 -0.015782029 -0.015727393 -389.39311 0 192986 -389.39311 -389.39311 -0.00096714269 0.00012071959 -0.00194685 -0.0010752976 -389.39311 0 Loop time of 0.317078 on 1 procs for 525 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 = -389.391892155 -389.393107461 -389.393107461 Force two-norm initial, final = 0.322956 7.89708e-06 Force max component initial, final = 0.240902 2.35578e-06 Final line search alpha, max atom move = 1 2.35578e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25929 | 0.25929 | 0.25929 | 0.0 | 81.77 Neigh | 0.01419 | 0.01419 | 0.01419 | 0.0 | 4.48 Comm | 0.011032 | 0.011032 | 0.011032 | 0.0 | 3.48 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.13 Other | | 0.03207 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 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 : 192986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192986 -389.37975 -389.37975 68.807877 74.404341 39.579674 92.439615 -389.37975 0 193000 -389.38039 -389.38039 13.15933 13.008628 4.906026 21.563335 -389.38039 0 193100 -389.38049 -389.38049 0.40146292 1.3465139 -0.92366621 0.78154111 -389.38049 0 193200 -389.38049 -389.38049 0.63801175 0.94990859 0.40893269 0.55519396 -389.38049 0 193300 -389.38049 -389.38049 0.69088751 0.51092294 0.6122715 0.94946808 -389.38049 0 193400 -389.38049 -389.38049 0.012299103 0.050442345 -0.022512632 0.0089675952 -389.38049 0 193477 -389.38049 -389.38049 0.00086364491 0.00086153283 0.00033181516 0.0013975868 -389.38049 0 Loop time of 0.294324 on 1 procs for 491 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 = -389.379746357 -389.380487439 -389.380487439 Force two-norm initial, final = 0.171965 2.07904e-06 Force max component initial, final = 0.111851 1.69105e-06 Final line search alpha, max atom move = 1 1.69105e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24039 | 0.24039 | 0.24039 | 0.0 | 81.68 Neigh | 0.013771 | 0.013771 | 0.013771 | 0.0 | 4.68 Comm | 0.010259 | 0.010259 | 0.010259 | 0.0 | 3.49 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.02 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.13 Other | | 0.02944 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 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 : 193477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193477 -389.36384 -389.36384 52.71954 40.846684 24.522731 92.789204 -389.36384 0 193500 -389.36442 -389.36442 -1.3695293 -1.0814205 -3.7897855 0.76261826 -389.36442 0 193600 -389.36448 -389.36448 0.16657933 0.12316701 0.23055739 0.1460136 -389.36448 0 193700 -389.36448 -389.36448 -0.44082834 -0.42622292 -0.49804321 -0.39821887 -389.36448 0 193800 -389.36448 -389.36448 -0.04479068 -0.049865448 -0.038000907 -0.046505685 -389.36448 0 193811 -389.36448 -389.36448 0.0071971971 0.0069465829 0.0076949169 0.0069500914 -389.36448 0 Loop time of 0.211526 on 1 procs for 334 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 = -389.363841251 -389.364481082 -389.364481082 Force two-norm initial, final = 0.147111 1.93651e-05 Force max component initial, final = 0.112292 9.31399e-06 Final line search alpha, max atom move = 1 9.31399e-06 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16801 | 0.16801 | 0.16801 | 0.0 | 79.43 Neigh | 0.014808 | 0.014808 | 0.014808 | 0.0 | 7.00 Comm | 0.0075164 | 0.0075164 | 0.0075164 | 0.0 | 3.55 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.03 Modify | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.13 Other | | 0.02086 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193811 -389.3455 -389.3455 72.767017 79.35021 30.387239 108.5636 -389.3455 0 193900 -389.34616 -389.34616 -0.9052621 -0.4882014 0.3941106 -2.6216955 -389.34616 0 194000 -389.34618 -389.34618 0.039477665 0.052235608 -0.34533425 0.41153164 -389.34618 0 194100 -389.34618 -389.34618 0.095914313 0.013365103 0.24940602 0.024971821 -389.34618 0 194200 -389.34618 -389.34618 0.00019031475 0.00047454917 -0.011811682 0.011908077 -389.34618 0 194257 -389.34618 -389.34618 0.0013198876 -0.0029991766 0.0031959113 0.0037629281 -389.34618 0 Loop time of 0.269432 on 1 procs for 446 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 = -389.345495032 -389.346176429 -389.346176429 Force two-norm initial, final = 0.182988 7.04858e-06 Force max component initial, final = 0.131401 4.55432e-06 Final line search alpha, max atom move = 1 4.55432e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2194 | 0.2194 | 0.2194 | 0.0 | 81.43 Neigh | 0.013337 | 0.013337 | 0.013337 | 0.0 | 4.95 Comm | 0.0093544 | 0.0093544 | 0.0093544 | 0.0 | 3.47 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.13 Other | | 0.02691 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 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 : 194257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194257 -389.32703 -389.32703 105.50657 148.26008 38.722868 129.53676 -389.32703 0 194300 -389.32775 -389.32775 -1.3350739 1.2202099 -4.6766354 -0.54879628 -389.32775 0 194400 -389.32782 -389.32782 -0.096688911 0.26298793 -0.01503735 -0.53801731 -389.32782 0 194500 -389.32782 -389.32782 -0.13628084 0.9214179 -0.66415148 -0.66610893 -389.32782 0 194600 -389.32782 -389.32782 0.017688965 -0.019803521 0.042877209 0.029993208 -389.32782 0 194700 -389.32782 -389.32782 -0.003300648 0.0056387026 -0.0050410125 -0.010499634 -389.32782 0 194800 -389.32782 -389.32782 -0.0054884435 0.048521038 -0.025759877 -0.039226491 -389.32782 0 194900 -389.32782 -389.32782 0.0015918689 0.0032425821 0.00080921493 0.00072380965 -389.32782 0 Loop time of 0.381453 on 1 procs for 643 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 = -389.327033628 -389.327823308 -389.327823308 Force two-norm initial, final = 0.254149 6.38704e-06 Force max component initial, final = 0.179482 3.9261e-06 Final line search alpha, max atom move = 1 3.9261e-06 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31773 | 0.31773 | 0.31773 | 0.0 | 83.29 Neigh | 0.011406 | 0.011406 | 0.011406 | 0.0 | 2.99 Comm | 0.012876 | 0.012876 | 0.012876 | 0.0 | 3.38 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.03 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.14 Other | | 0.03881 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 Neighbor list builds = 35 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194900 -389.31174 -389.31174 153.85657 252.16555 43.778443 165.62573 -389.31174 0 195000 -389.31281 -389.31281 -0.73873198 4.1353527 -6.5571981 0.20564945 -389.31281 0 195100 -389.31284 -389.31284 -0.24918244 -0.29715037 -0.19578883 -0.25460812 -389.31284 0 195200 -389.31284 -389.31284 0.017019911 0.032972393 0.015225985 0.0028613535 -389.31284 0 195300 -389.31284 -389.31284 -0.018451079 -0.016007516 -0.023301402 -0.016044319 -389.31284 0 195339 -389.31284 -389.31284 -1.6387381e-05 7.6340668e-05 0.00014778697 -0.00027328978 -389.31284 0 Loop time of 0.258698 on 1 procs for 439 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 = -389.311736215 -389.312843088 -389.312843088 Force two-norm initial, final = 0.376753 5.88187e-07 Force max component initial, final = 0.30535 3.30922e-07 Final line search alpha, max atom move = 1 3.30922e-07 Iterations, force evaluations = 439 877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22055 | 0.22055 | 0.22055 | 0.0 | 85.25 Neigh | 0.0020552 | 0.0020552 | 0.0020552 | 0.0 | 0.79 Comm | 0.0084591 | 0.0084591 | 0.0084591 | 0.0 | 3.27 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.14 Other | | 0.02721 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 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 : 195339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195339 -389.30407 -389.30407 180.18346 316.36571 26.214188 197.97049 -389.30407 0 195400 -389.30521 -389.30521 -22.446582 0.70205856 -44.200173 -23.841631 -389.30521 0 195500 -389.3056 -389.3056 -0.56484837 -1.6706524 -0.12214251 0.098249774 -389.3056 0 195600 -389.30561 -389.30561 1.4353016 1.15893 1.7585397 1.3884353 -389.30561 0 195700 -389.30561 -389.30561 -0.019479203 -0.031085192 -0.021296964 -0.0060554546 -389.30561 0 195800 -389.30561 -389.30561 -0.051019605 -0.055110042 -0.035723907 -0.062224865 -389.30561 0 195900 -389.30561 -389.30561 -0.0013384316 -0.0012123207 -0.0014979045 -0.0013050697 -389.30561 0 196000 -389.30561 -389.30561 -2.8638232e-06 -3.0818022e-06 -2.756578e-06 -2.7530894e-06 -389.30561 0 196061 -389.30561 -389.30561 1.2680835e-07 -1.0047969e-08 9.0563309e-08 2.9990971e-07 -389.30561 0 Loop time of 0.447608 on 1 procs for 722 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.304069157 -389.305608668 -389.305608668 Force two-norm initial, final = 0.458322 6.06058e-10 Force max component initial, final = 0.383253 3.63262e-10 Final line search alpha, max atom move = 1 3.63262e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36538 | 0.36538 | 0.36538 | 0.0 | 81.63 Neigh | 0.019475 | 0.019475 | 0.019475 | 0.0 | 4.35 Comm | 0.015788 | 0.015788 | 0.015788 | 0.0 | 3.53 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.14 Other | | 0.04626 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14407 Ave neighs/atom = 124.198 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 : 196061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196061 -389.30442 -389.30442 92.965693 105.91285 9.9475883 163.03664 -389.30442 0 196100 -389.30493 -389.30493 6.6122522 7.7761648 5.1155044 6.9450873 -389.30493 0 196200 -389.30536 -389.30536 -1.5659242 -2.0751827 -3.525145 0.90255496 -389.30536 0 196300 -389.3054 -389.3054 0.14326535 1.1778009 -1.1795753 0.43157049 -389.3054 0 196400 -389.3054 -389.3054 -0.19940333 -0.17057731 -0.15560157 -0.27203111 -389.3054 0 196500 -389.3054 -389.3054 0.0036721833 0.0066504752 0.0049824555 -0.00061638085 -389.3054 0 196600 -389.3054 -389.3054 -0.00021118953 -0.00023611829 0.00013136878 -0.00052881907 -389.3054 0 196700 -389.3054 -389.3054 2.8276941e-05 2.1456554e-05 3.5883235e-05 2.7491036e-05 -389.3054 0 196759 -389.3054 -389.3054 1.8121242e-06 2.9369739e-06 2.2304649e-06 2.6893367e-07 -389.3054 0 Loop time of 0.454978 on 1 procs for 698 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 = -389.30442231 -389.305403696 -389.305403696 Force two-norm initial, final = 0.23858 5.00586e-09 Force max component initial, final = 0.19763 3.56263e-09 Final line search alpha, max atom move = 1 3.56263e-09 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35127 | 0.35127 | 0.35127 | 0.0 | 77.21 Neigh | 0.041616 | 0.041616 | 0.041616 | 0.0 | 9.15 Comm | 0.016815 | 0.016815 | 0.016815 | 0.0 | 3.70 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.03 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.12 Other | | 0.04461 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14382 Ave neighs/atom = 123.983 Neighbor list builds = 122 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 : 196759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196759 -389.3067 -389.3067 48.030317 17.842631 3.3943721 122.85395 -389.3067 0 196800 -389.30697 -389.30697 -66.553785 -82.01457 -61.870726 -55.776058 -389.30697 0 196900 -389.30711 -389.30711 3.5614274 3.6345487 2.8688022 4.1809314 -389.30711 0 197000 -389.30711 -389.30711 0.7498202 1.1718374 0.74261169 0.33501149 -389.30711 0 197100 -389.30711 -389.30711 0.30143822 0.15905367 0.016517844 0.72874313 -389.30711 0 197200 -389.30711 -389.30711 0.27551634 0.15156723 0.26127585 0.41370594 -389.30711 0 197300 -389.30711 -389.30711 0.05347358 0.020681094 0.041713599 0.098026047 -389.30711 0 197400 -389.30711 -389.30711 0.079128216 0.22827061 0.0083074727 0.00080656701 -389.30711 0 197500 -389.30711 -389.30711 -0.056225806 -0.056813595 -0.093848955 -0.018014868 -389.30711 0 197584 -389.30711 -389.30711 -0.00052613612 0.0012041018 -0.00017047121 -0.002612039 -389.30711 0 Loop time of 0.504334 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 = -389.306704937 -389.30711354 -389.30711354 Force two-norm initial, final = 0.151591 6.06492e-06 Force max component initial, final = 0.149004 3.16713e-06 Final line search alpha, max atom move = 1 3.16713e-06 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40874 | 0.40874 | 0.40874 | 0.0 | 81.04 Neigh | 0.025986 | 0.025986 | 0.025986 | 0.0 | 5.15 Comm | 0.017782 | 0.017782 | 0.017782 | 0.0 | 3.53 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.13 Other | | 0.05105 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197584 -389.30934 -389.30934 3.5133802 17.654912 -11.58394 4.4691687 -389.30934 0 197600 -389.30934 -389.30934 0.10610204 0.1500113 0.12189049 0.046404324 -389.30934 0 197700 -389.30934 -389.30934 0.011459665 0.017620656 0.003415171 0.013343167 -389.30934 0 197738 -389.30934 -389.30934 0.0086446829 0.0097148505 0.0095424589 0.0066767393 -389.30934 0 Loop time of 0.082794 on 1 procs for 154 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.309343518 -389.309344408 -389.309344408 Force two-norm initial, final = 0.0262648 2.18356e-05 Force max component initial, final = 0.0214197 1.17862e-05 Final line search alpha, max atom move = 1 1.17862e-05 Iterations, force evaluations = 154 308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071177 | 0.071177 | 0.071177 | 0.0 | 85.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028136 | 0.0028136 | 0.0028136 | 0.0 | 3.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.03 Modify | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.14 Other | | 0.00866 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14310 ave 14310 max 14310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14310 Ave neighs/atom = 123.362 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 : 197738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197738 -389.31078 -389.31078 -50.707045 0.011187381 -43.782237 -108.35009 -389.31078 0 197800 -389.31094 -389.31094 -3.8079971 -2.0824464 -3.4604592 -5.8810856 -389.31094 0 197900 -389.31096 -389.31096 0.18668263 -0.25592835 -0.41745479 1.233431 -389.31096 0 198000 -389.31096 -389.31096 0.48598668 0.024142986 0.94924244 0.48457462 -389.31096 0 198100 -389.31096 -389.31096 0.0185664 0.019522667 0.01751099 0.018665543 -389.31096 0 198200 -389.31096 -389.31096 0.0010117446 0.00099516183 0.0014093722 0.00063069969 -389.31096 0 198300 -389.31096 -389.31096 2.7718211e-05 4.0513615e-05 3.017927e-05 1.2461748e-05 -389.31096 0 198400 -389.31096 -389.31096 2.8036584e-07 4.7915998e-07 3.2439169e-07 3.7545848e-08 -389.31096 0 198500 -389.31096 -389.31096 2.6195479e-09 -3.9076069e-10 3.9803838e-09 4.2690205e-09 -389.31096 0 198567 -389.31096 -389.31096 -3.7507628e-08 -3.2633344e-08 -3.3092914e-08 -4.6796626e-08 -389.31096 0 Loop time of 0.500462 on 1 procs for 829 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310779217 -389.310961344 -389.310961344 Force two-norm initial, final = 0.143198 8.05381e-11 Force max component initial, final = 0.131455 5.67815e-11 Final line search alpha, max atom move = 1 5.67815e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40957 | 0.40957 | 0.40957 | 0.0 | 81.84 Neigh | 0.020125 | 0.020125 | 0.020125 | 0.0 | 4.02 Comm | 0.017709 | 0.017709 | 0.017709 | 0.0 | 3.54 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.13 Other | | 0.0523 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 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 : 198567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198567 -389.31203 -389.31203 -175.33213 -195.9835 -81.651329 -248.36158 -389.31203 0 198600 -389.31297 -389.31297 -4.2718619 -3.1901713 -5.0313353 -4.5940791 -389.31297 0 198700 -389.31314 -389.31314 -0.11413149 0.23068315 -0.33344152 -0.2396361 -389.31314 0 198800 -389.31316 -389.31316 0.64332586 1.7214066 -0.35107375 0.55964475 -389.31316 0 198900 -389.31316 -389.31316 0.12729054 0.22640656 0.051689038 0.10377604 -389.31316 0 199000 -389.31316 -389.31316 0.089573821 -0.062302293 0.1112106 0.21981316 -389.31316 0 199100 -389.31316 -389.31316 0.027915633 0.030955603 -0.0013756455 0.054166943 -389.31316 0 199166 -389.31316 -389.31316 0.00049993149 0.0013738354 -0.00023263354 0.00035859258 -389.31316 0 Loop time of 0.365298 on 1 procs for 599 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 = -389.312031163 -389.313157057 -389.313157057 Force two-norm initial, final = 0.400131 3.05787e-06 Force max component initial, final = 0.30128 1.66594e-06 Final line search alpha, max atom move = 1 1.66594e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29058 | 0.29058 | 0.29058 | 0.0 | 79.55 Neigh | 0.025286 | 0.025286 | 0.025286 | 0.0 | 6.92 Comm | 0.01307 | 0.01307 | 0.01307 | 0.0 | 3.58 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.14 Other | | 0.03576 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 199166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199166 -389.31988 -389.31988 -251.5112 -325.58441 -87.367798 -341.58139 -389.31988 0 199200 -389.32168 -389.32168 -97.370506 -85.932299 -130.12422 -76.054995 -389.32168 0 199300 -389.32237 -389.32237 -6.7799986 -4.7068689 -6.8538289 -8.7792978 -389.32237 0 199400 -389.32242 -389.32242 1.3113035 1.8294426 1.1265704 0.97789746 -389.32242 0 199500 -389.32242 -389.32242 0.76935835 0.73372942 1.2402288 0.33411689 -389.32242 0 199600 -389.32242 -389.32242 0.00028377854 0.00074860713 -0.00094613793 0.0010488664 -389.32242 0 199700 -389.32242 -389.32242 -3.7606819e-05 -2.7216873e-05 -6.2840882e-06 -7.9319496e-05 -389.32242 0 199800 -389.32242 -389.32242 1.7371739e-05 1.8478042e-05 1.9024685e-05 1.461249e-05 -389.32242 0 199835 -389.32242 -389.32242 -1.2067033e-08 6.060364e-08 -4.3371885e-07 3.3691412e-07 -389.32242 0 Loop time of 0.414221 on 1 procs for 669 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 = -389.319884908 -389.322419345 -389.322419345 Force two-norm initial, final = 0.587559 1.63337e-09 Force max component initial, final = 0.414181 5.25387e-10 Final line search alpha, max atom move = 1 5.25387e-10 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32399 | 0.32399 | 0.32399 | 0.0 | 78.22 Neigh | 0.034138 | 0.034138 | 0.034138 | 0.0 | 8.24 Comm | 0.015125 | 0.015125 | 0.015125 | 0.0 | 3.65 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.13 Other | | 0.04034 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 199835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199835 -389.33612 -389.33612 -207.45623 -220.786 -72.27242 -329.31028 -389.33612 0 199900 -389.33801 -389.33801 -18.523911 -18.305997 -17.75936 -19.506378 -389.33801 0 200000 -389.33845 -389.33845 3.5581998 3.6359785 3.0558469 3.9827738 -389.33845 0 200100 -389.33845 -389.33845 0.85207602 -0.11903052 1.6111468 1.0641118 -389.33845 0 200200 -389.33845 -389.33845 0.042528396 0.48022045 -0.40431461 0.051679345 -389.33845 0 200300 -389.33845 -389.33845 0.033747715 0.011737873 0.062140646 0.027364627 -389.33845 0 200400 -389.33845 -389.33845 0.094512077 0.082978988 0.24758092 -0.047023679 -389.33845 0 200500 -389.33845 -389.33845 0.073078334 0.13960432 0.028773286 0.050857395 -389.33845 0 200600 -389.33845 -389.33845 -0.010602565 -0.010329136 -0.010729631 -0.010748927 -389.33845 0 200700 -389.33845 -389.33845 1.7202961e-05 2.6478492e-05 1.6814269e-05 8.3161228e-06 -389.33845 0 200754 -389.33845 -389.33845 5.4879028e-06 9.2651291e-06 1.0115511e-05 -2.9169319e-06 -389.33845 0 Loop time of 0.571995 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 = -389.336123439 -389.338450937 -389.338450937 Force two-norm initial, final = 0.495184 1.70782e-08 Force max component initial, final = 0.399028 1.22471e-08 Final line search alpha, max atom move = 1 1.22471e-08 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45078 | 0.45078 | 0.45078 | 0.0 | 78.81 Neigh | 0.043054 | 0.043054 | 0.043054 | 0.0 | 7.53 Comm | 0.020725 | 0.020725 | 0.020725 | 0.0 | 3.62 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.03 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.13 Other | | 0.05657 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 Neighbor list builds = 135 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200754 -389.35502 -389.35502 -162.00302 -124.48965 -57.035361 -304.48405 -389.35502 0 200800 -389.35658 -389.35658 -6.35351 -6.500495 -7.2390121 -5.3210228 -389.35658 0 200900 -389.35683 -389.35683 -0.15792585 -0.78990488 1.2280554 -0.9119281 -389.35683 0 201000 -389.35684 -389.35684 -0.018501718 0.016519231 0.004839707 -0.076864092 -389.35684 0 201100 -389.35684 -389.35684 0.0041337424 0.0036388554 0.0043696857 0.0043926862 -389.35684 0 201200 -389.35684 -389.35684 -3.0558621e-07 -7.6923065e-06 9.3751026e-06 -2.5995547e-06 -389.35684 0 201300 -389.35684 -389.35684 -5.4191716e-09 3.3631932e-08 -2.6725781e-09 -4.7216869e-08 -389.35684 0 201342 -389.35684 -389.35684 -2.3708154e-09 -4.3446434e-09 -2.8597604e-09 9.1957433e-11 -389.35684 0 Loop time of 0.374761 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 = -389.355015262 -389.3568377 -389.3568377 Force two-norm initial, final = 0.412594 1.47852e-11 Force max component initial, final = 0.368731 5.25865e-12 Final line search alpha, max atom move = 1 5.25865e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28855 | 0.28855 | 0.28855 | 0.0 | 77.00 Neigh | 0.035424 | 0.035424 | 0.035424 | 0.0 | 9.45 Comm | 0.013954 | 0.013954 | 0.013954 | 0.0 | 3.72 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.12 Other | | 0.03628 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 Neighbor list builds = 110 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 : 201342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201342 -389.37249 -389.37249 -140.15924 -75.439862 -45.49917 -299.53868 -389.37249 0 201400 -389.37405 -389.37405 12.073006 -31.978065 57.425805 10.771278 -389.37405 0 201500 -389.37416 -389.37416 -0.088246502 0.16118871 -0.18334507 -0.24258315 -389.37416 0 201600 -389.37416 -389.37416 -0.2666694 -0.45640013 -0.00046977268 -0.3431383 -389.37416 0 201700 -389.37416 -389.37416 0.0014399984 -0.010844371 0.0093725461 0.0057918197 -389.37416 0 201800 -389.37416 -389.37416 0.094733095 0.074167889 0.045715586 0.16431581 -389.37416 0 201899 -389.37416 -389.37416 -0.0018065602 -0.014448858 0.0037235135 0.0053056639 -389.37416 0 Loop time of 0.352518 on 1 procs for 557 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.372488948 -389.374160661 -389.374160661 Force two-norm initial, final = 0.387552 2.11854e-05 Force max component initial, final = 0.362589 1.74821e-05 Final line search alpha, max atom move = 1 1.74821e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27469 | 0.27469 | 0.27469 | 0.0 | 77.92 Neigh | 0.028942 | 0.028942 | 0.028942 | 0.0 | 8.21 Comm | 0.012962 | 0.012962 | 0.012962 | 0.0 | 3.68 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.13 Other | | 0.03539 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 84 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 : 201899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201899 -389.38649 -389.38649 -134.36983 -63.458743 -40.01692 -299.63384 -389.38649 0 201900 -389.38653 -389.38653 68.223194 114.44672 127.54547 -37.322607 -389.38653 0 202000 -389.38815 -389.38815 -5.5596031 -0.72287044 -8.4438422 -7.5120966 -389.38815 0 202100 -389.38816 -389.38816 -2.6560058 -0.56329617 -3.4670154 -3.9377058 -389.38816 0 202200 -389.38816 -389.38816 -3.5911768 -1.1191184 -3.7003891 -5.954023 -389.38816 0 202300 -389.38818 -389.38818 5.372453 5.636578 6.4719971 4.0087838 -389.38818 0 202400 -389.38818 -389.38818 0.0022988954 0.0053039514 0.017137133 -0.015544399 -389.38818 0 202500 -389.38818 -389.38818 2.2929656e-05 4.005749e-06 0.00015334136 -8.8558139e-05 -389.38818 0 202599 -389.38818 -389.38818 5.409685e-07 1.6170162e-06 -1.080632e-06 1.0865213e-06 -389.38818 0 Loop time of 0.442495 on 1 procs for 700 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 = -389.38648646 -389.388177075 -389.388177075 Force two-norm initial, final = 0.384545 2.83697e-09 Force max component initial, final = 0.362581 1.95587e-09 Final line search alpha, max atom move = 1 1.95587e-09 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34817 | 0.34817 | 0.34817 | 0.0 | 78.68 Neigh | 0.033196 | 0.033196 | 0.033196 | 0.0 | 7.50 Comm | 0.016144 | 0.016144 | 0.016144 | 0.0 | 3.65 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.12 Other | | 0.04431 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 202599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202599 -389.39777 -389.39777 -208.69521 -193.10591 -86.398812 -346.58091 -389.39777 0 202600 -389.39782 -389.39782 43.26846 56.819845 130.25074 -57.265199 -389.39782 0 202700 -389.40017 -389.40017 2.7053516 -12.101622 37.204685 -16.987008 -389.40017 0 202800 -389.40022 -389.40022 -0.13787995 -0.17973254 -0.13016466 -0.10374265 -389.40022 0 202900 -389.40022 -389.40022 8.9687992e-05 0.023474547 0.00032093196 -0.023526415 -389.40022 0 203000 -389.40022 -389.40022 -0.0025793188 -0.0032451408 0.00031639427 -0.0048092099 -389.40022 0 203100 -389.40022 -389.40022 9.3489212e-05 0.00013624486 4.2507461e-05 0.00010171532 -389.40022 0 203200 -389.40022 -389.40022 5.9086257e-08 -2.6476345e-06 -1.0086185e-06 3.8335117e-06 -389.40022 0 203208 -389.40022 -389.40022 7.358524e-07 2.5394744e-06 -1.5691427e-06 1.2372255e-06 -389.40022 0 Loop time of 0.374765 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 = -389.397766023 -389.400221637 -389.400221637 Force two-norm initial, final = 0.50351 4.40346e-09 Force max component initial, final = 0.41926 3.07068e-09 Final line search alpha, max atom move = 1 3.07068e-09 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29493 | 0.29493 | 0.29493 | 0.0 | 78.70 Neigh | 0.027555 | 0.027555 | 0.027555 | 0.0 | 7.35 Comm | 0.014224 | 0.014224 | 0.014224 | 0.0 | 3.80 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.13 Other | | 0.03747 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14509 ave 14509 max 14509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14509 Ave neighs/atom = 125.078 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 : 203208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203208 -389.41197 -389.41197 -305.4601 -276.34902 -128.89775 -511.13353 -389.41197 0 203300 -389.4177 -389.4177 -23.043508 -26.317917 -28.194688 -14.61792 -389.4177 0 203400 -389.41783 -389.41783 -4.8391051 -5.7985239 -4.2714905 -4.4473009 -389.41783 0 203500 -389.41783 -389.41783 -0.5905631 0.019123936 -1.043037 -0.74777629 -389.41783 0 203600 -389.41783 -389.41783 0.11422073 -0.12294683 0.38123039 0.084378644 -389.41783 0 203700 -389.41783 -389.41783 -0.48465242 -0.45453302 -0.46812635 -0.5312979 -389.41783 0 203800 -389.41783 -389.41783 -0.00020902415 -0.0013901253 0.0020628511 -0.0012997982 -389.41783 0 203900 -389.41783 -389.41783 -1.1476687e-05 -1.9996577e-05 6.032771e-06 -2.0466256e-05 -389.41783 0 203902 -389.41783 -389.41783 -2.1753508e-05 -2.056491e-05 -2.8873131e-05 -1.5822484e-05 -389.41783 0 Loop time of 0.418274 on 1 procs for 694 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 = -389.411967328 -389.41782923 -389.41782923 Force two-norm initial, final = 0.73236 4.701e-08 Force max component initial, final = 0.618042 3.48714e-08 Final line search alpha, max atom move = 1 3.48714e-08 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33223 | 0.33223 | 0.33223 | 0.0 | 79.43 Neigh | 0.028292 | 0.028292 | 0.028292 | 0.0 | 6.76 Comm | 0.0152 | 0.0152 | 0.0152 | 0.0 | 3.63 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.13 Other | | 0.0419 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14563 ave 14563 max 14563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14563 Ave neighs/atom = 125.543 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 : 203902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203902 -389.44069 -389.44069 -374.7903 -245.8677 -151.7506 -726.75259 -389.44069 0 204000 -389.44946 -389.44946 13.861392 5.3429338 23.747658 12.493583 -389.44946 0 204100 -389.44962 -389.44962 -4.0706752 -7.0304947 -1.0646462 -4.1168847 -389.44962 0 204200 -389.44962 -389.44962 0.34373023 1.1691365 0.59575943 -0.73370525 -389.44962 0 204300 -389.44962 -389.44962 -0.0070479168 -0.024689547 -0.0084546011 0.012000397 -389.44962 0 204400 -389.44962 -389.44962 0.0021448926 0.003841175 0.0019107359 0.00068276687 -389.44962 0 204500 -389.44962 -389.44962 0.0004454231 0.00092010258 0.00028832421 0.00012784251 -389.44962 0 204600 -389.44962 -389.44962 0.00030550819 0.00033156653 0.00010954605 0.00047541198 -389.44962 0 204625 -389.44962 -389.44962 0.00079306487 0.0019642887 -0.0006673544 0.0010822603 -389.44962 0 Loop time of 0.436086 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.440691754 -389.449621529 -389.449621529 Force two-norm initial, final = 0.958629 3.19075e-06 Force max component initial, final = 0.877988 2.37027e-06 Final line search alpha, max atom move = 1 2.37027e-06 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34749 | 0.34749 | 0.34749 | 0.0 | 79.68 Neigh | 0.028677 | 0.028677 | 0.028677 | 0.0 | 6.58 Comm | 0.015725 | 0.015725 | 0.015725 | 0.0 | 3.61 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.14 Other | | 0.04347 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14614 ave 14614 max 14614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14614 Ave neighs/atom = 125.983 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 : 204625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204625 -389.4815 -389.4815 -310.80414 -161.12745 -146.81786 -624.46712 -389.4815 0 204700 -389.48653 -389.48653 3.6913083 11.271713 -4.2358746 4.0380871 -389.48653 0 204800 -389.48684 -389.48684 -0.25260526 0.24868195 -0.61829941 -0.38819831 -389.48684 0 204900 -389.48685 -389.48685 -0.62091266 0.38235723 -0.67678178 -1.5683134 -389.48685 0 205000 -389.48685 -389.48685 0.047007897 0.10916058 -0.068316429 0.10017954 -389.48685 0 205100 -389.48685 -389.48685 2.5611412e-05 -6.7400174e-06 -0.0001257027 0.00020927695 -389.48685 0 205200 -389.48685 -389.48685 0.00019043302 -0.00032299641 0.00065534685 0.00023894862 -389.48685 0 205300 -389.48685 -389.48685 7.6250524e-06 6.5388016e-06 9.1839308e-06 7.1524247e-06 -389.48685 0 205337 -389.48685 -389.48685 1.1213722e-06 8.4003347e-07 1.4080371e-06 1.1160461e-06 -389.48685 0 Loop time of 0.442115 on 1 procs for 712 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 = -389.481497723 -389.486846113 -389.486846113 Force two-norm initial, final = 0.81275 2.40523e-09 Force max component initial, final = 0.753702 1.69825e-09 Final line search alpha, max atom move = 1 1.69825e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35239 | 0.35239 | 0.35239 | 0.0 | 79.70 Neigh | 0.028174 | 0.028174 | 0.028174 | 0.0 | 6.37 Comm | 0.016012 | 0.016012 | 0.016012 | 0.0 | 3.62 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.13 Other | | 0.04485 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 205337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205337 -389.51768 -389.51768 -305.69725 -208.89665 -194.96713 -513.22797 -389.51768 0 205400 -389.52102 -389.52102 -11.701976 -17.98738 -14.752999 -2.3655481 -389.52102 0 205500 -389.52123 -389.52123 4.5568675 2.0174923 4.6712863 6.981824 -389.52123 0 205600 -389.52124 -389.52124 0.26554369 0.33207015 -0.57058874 1.0351497 -389.52124 0 205700 -389.52124 -389.52124 0.14105865 0.12597857 0.23040794 0.066789448 -389.52124 0 205800 -389.52124 -389.52124 0.03165756 0.028744929 0.045219305 0.021008447 -389.52124 0 205900 -389.52124 -389.52124 0.0047306353 0.0072898486 0.012734638 -0.005832581 -389.52124 0 206000 -389.52124 -389.52124 0.032861409 0.051308241 0.018137188 0.029138799 -389.52124 0 206050 -389.52124 -389.52124 -0.013733589 -0.013039709 -0.014727864 -0.013433193 -389.52124 0 Loop time of 0.447131 on 1 procs for 713 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 = -389.517681154 -389.521239713 -389.521239713 Force two-norm initial, final = 0.722112 2.91108e-05 Force max component initial, final = 0.61906 1.77562e-05 Final line search alpha, max atom move = 1 1.77562e-05 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35276 | 0.35276 | 0.35276 | 0.0 | 78.89 Neigh | 0.032566 | 0.032566 | 0.032566 | 0.0 | 7.28 Comm | 0.016429 | 0.016429 | 0.016429 | 0.0 | 3.67 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.13 Other | | 0.0447 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 108 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 : 206050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206050 -389.54674 -389.54674 -256.03686 -207.0672 -189.94824 -371.09516 -389.54674 0 206100 -389.54841 -389.54841 -51.327539 -70.306824 -35.210638 -48.465155 -389.54841 0 206200 -389.54856 -389.54856 0.57327427 0.15142715 -0.75296382 2.3213595 -389.54856 0 206300 -389.54856 -389.54856 0.75832106 0.95619827 0.13741463 1.1813503 -389.54856 0 206400 -389.54856 -389.54856 0.59967743 -0.070536467 0.18713989 1.6824289 -389.54856 0 206500 -389.54856 -389.54856 0.035379651 0.0095554979 0.046949226 0.04963423 -389.54856 0 206562 -389.54856 -389.54856 0.0035567594 0.0026736142 0.0040785782 0.0039180858 -389.54856 0 Loop time of 0.320455 on 1 procs for 512 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.546742422 -389.548564067 -389.548564067 Force two-norm initial, final = 0.57122 7.55457e-06 Force max component initial, final = 0.447385 4.91543e-06 Final line search alpha, max atom move = 1 4.91543e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25184 | 0.25184 | 0.25184 | 0.0 | 78.59 Neigh | 0.024441 | 0.024441 | 0.024441 | 0.0 | 7.63 Comm | 0.011858 | 0.011858 | 0.011858 | 0.0 | 3.70 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.13 Other | | 0.03181 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 206562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206562 -389.56318 -389.56318 -157.96235 -146.84768 -130.82288 -196.21649 -389.56318 0 206600 -389.56361 -389.56361 -5.8705748 -6.1953464 -5.6291465 -5.7872314 -389.56361 0 206700 -389.56366 -389.56366 -2.9382121 -4.702458 -1.3047015 -2.8074768 -389.56366 0 206800 -389.56366 -389.56366 1.2017689 -0.26083199 1.1022748 2.7638639 -389.56366 0 206900 -389.56366 -389.56366 0.88897949 1.3640354 1.4281525 -0.12524947 -389.56366 0 207000 -389.56366 -389.56366 0.05544287 0.064433441 0.054764768 0.0471304 -389.56366 0 207100 -389.56366 -389.56366 0.0063943288 0.012818135 0.0043416778 0.0020231737 -389.56366 0 207135 -389.56366 -389.56366 -0.0035005891 -0.0017369431 -0.0033127302 -0.0054520938 -389.56366 0 Loop time of 0.343504 on 1 procs for 573 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.563183996 -389.563662613 -389.563662613 Force two-norm initial, final = 0.339484 1.04366e-05 Force max component initial, final = 0.236462 6.56983e-06 Final line search alpha, max atom move = 1 6.56983e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28232 | 0.28232 | 0.28232 | 0.0 | 82.19 Neigh | 0.01255 | 0.01255 | 0.01255 | 0.0 | 3.65 Comm | 0.01195 | 0.01195 | 0.01195 | 0.0 | 3.48 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.14 Other | | 0.03612 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14553 ave 14553 max 14553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14553 Ave neighs/atom = 125.457 Neighbor list builds = 40 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 : 207135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207135 -389.56387 -389.56387 -60.776072 -85.154221 -71.440831 -25.733164 -389.56387 0 207200 -389.56388 -389.56388 -0.12904616 -0.49860475 0.544953 -0.43348672 -389.56388 0 207300 -389.56388 -389.56388 -0.00031319968 -3.3663526e-06 0.0010035521 -0.0019397848 -389.56388 0 207400 -389.56388 -389.56388 0.00010467816 -0.0001168135 7.4027821e-05 0.00035682015 -389.56388 0 207452 -389.56388 -389.56388 -1.4835161e-05 1.906205e-05 -6.3621376e-06 -5.7205396e-05 -389.56388 0 Loop time of 0.182353 on 1 procs for 317 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 = -389.563866469 -389.563875326 -389.563875326 Force two-norm initial, final = 0.137525 2.29131e-07 Force max component initial, final = 0.102597 6.89161e-08 Final line search alpha, max atom move = 1 6.89161e-08 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15542 | 0.15542 | 0.15542 | 0.0 | 85.23 Neigh | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.34 Comm | 0.0061176 | 0.0061176 | 0.0061176 | 0.0 | 3.35 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.03 Modify | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.14 Other | | 0.01988 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 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 : 207452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207452 -389.54984 -389.54984 24.685644 -23.30993 -24.552827 121.91969 -389.54984 0 207500 -389.55005 -389.55005 0.0092729594 1.3006167 1.7300747 -3.0028726 -389.55005 0 207600 -389.55006 -389.55006 -0.56201497 -0.44385094 -0.70127096 -0.54092301 -389.55006 0 207700 -389.55006 -389.55006 -0.15610522 0.032835645 -0.17782972 -0.32332157 -389.55006 0 207741 -389.55006 -389.55006 -0.01134687 -0.00023634854 -0.017874841 -0.01592942 -389.55006 0 Loop time of 0.180615 on 1 procs for 289 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.549841163 -389.550061309 -389.550061309 Force two-norm initial, final = 0.158115 4.11086e-05 Force max component initial, final = 0.146883 2.15369e-05 Final line search alpha, max atom move = 1 2.15369e-05 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14041 | 0.14041 | 0.14041 | 0.0 | 77.74 Neigh | 0.015387 | 0.015387 | 0.015387 | 0.0 | 8.52 Comm | 0.0067878 | 0.0067878 | 0.0067878 | 0.0 | 3.76 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.12 Other | | 0.01777 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14617 ave 14617 max 14617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14617 Ave neighs/atom = 126.009 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 : 207741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207741 -389.52105 -389.52105 180.9525 66.511333 170.09335 306.25283 -389.52105 0 207800 -389.52218 -389.52218 -8.5852715 9.9435543 -17.730107 -17.969262 -389.52218 0 207900 -389.52223 -389.52223 -0.17950096 -1.0879164 0.79081152 -0.24139803 -389.52223 0 208000 -389.52223 -389.52223 -0.12374006 -0.024097072 -0.28267901 -0.064444094 -389.52223 0 208100 -389.52223 -389.52223 0.0020618531 0.0038711457 0.008398088 -0.0060836743 -389.52223 0 208200 -389.52223 -389.52223 2.0884857e-06 2.408214e-06 -1.4471245e-06 5.3043675e-06 -389.52223 0 208300 -389.52223 -389.52223 2.1083764e-08 1.2590235e-07 -4.9254711e-08 -1.339635e-08 -389.52223 0 208400 -389.52223 -389.52223 2.615302e-09 -3.0473328e-09 2.3292121e-09 8.5640267e-09 -389.52223 0 208406 -389.52223 -389.52223 1.1835412e-08 1.602757e-08 5.1510775e-09 1.432759e-08 -389.52223 0 Loop time of 0.415402 on 1 procs for 665 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.521045237 -389.522231342 -389.522231342 Force two-norm initial, final = 0.439749 2.77275e-11 Force max component initial, final = 0.368973 1.93172e-11 Final line search alpha, max atom move = 1 1.93172e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33283 | 0.33283 | 0.33283 | 0.0 | 80.12 Neigh | 0.024622 | 0.024622 | 0.024622 | 0.0 | 5.93 Comm | 0.014909 | 0.014909 | 0.014909 | 0.0 | 3.59 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.13 Other | | 0.04238 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14617 ave 14617 max 14617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14617 Ave neighs/atom = 126.009 Neighbor list builds = 79 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208406 -389.49511 -389.49511 104.94755 64.304287 -10.854215 261.39257 -389.49511 0 208500 -389.49606 -389.49606 4.8556036 4.0212838 11.258301 -0.71277358 -389.49606 0 208600 -389.49606 -389.49606 0.01609861 0.070777324 0.018939123 -0.041420617 -389.49606 0 208700 -389.49606 -389.49606 -0.026188701 -0.057458838 -0.020124004 -0.00098326245 -389.49606 0 208800 -389.49606 -389.49606 0.0022529269 -0.0038984899 0.014205066 -0.0035477958 -389.49606 0 208900 -389.49606 -389.49606 -0.0018243067 -0.0018060718 -0.001792249 -0.0018745994 -389.49606 0 208964 -389.49606 -389.49606 -1.4347836e-06 -1.0712421e-05 -2.3159649e-06 8.7240351e-06 -389.49606 0 Loop time of 0.329171 on 1 procs for 558 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 = -389.495109751 -389.496058647 -389.496058647 Force two-norm initial, final = 0.335535 1.55238e-07 Force max component initial, final = 0.315009 4.62674e-08 Final line search alpha, max atom move = 1 4.62674e-08 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26689 | 0.26689 | 0.26689 | 0.0 | 81.08 Neigh | 0.016966 | 0.016966 | 0.016966 | 0.0 | 5.15 Comm | 0.011608 | 0.011608 | 0.011608 | 0.0 | 3.53 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.13 Other | | 0.0332 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14601 ave 14601 max 14601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14601 Ave neighs/atom = 125.871 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 : 208964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208964 -389.46521 -389.46521 181.7276 183.48984 20.354141 341.33882 -389.46521 0 209000 -389.46668 -389.46668 -34.668057 -1.7352832 -69.474505 -32.794382 -389.46668 0 209100 -389.46682 -389.46682 -4.3673401 -2.2327068 -4.3792747 -6.4900387 -389.46682 0 209200 -389.46682 -389.46682 -0.94749898 -1.0924071 -0.26065419 -1.4894356 -389.46682 0 209300 -389.46682 -389.46682 -0.38896116 -0.63297621 -0.32113114 -0.21277614 -389.46682 0 209400 -389.46682 -389.46682 0.2661939 0.39505937 0.0011619976 0.40236033 -389.46682 0 209500 -389.46682 -389.46682 0.01656746 0.047380785 -0.0054489644 0.0077705595 -389.46682 0 209600 -389.46682 -389.46682 0.012805083 0.0077845958 0.011461613 0.01916904 -389.46682 0 209700 -389.46682 -389.46682 0.00034249551 0.0045243959 -0.0031806583 -0.00031625107 -389.46682 0 209723 -389.46682 -389.46682 -2.2025374e-05 -0.0038270716 0.005022022 -0.0012610265 -389.46682 0 Loop time of 0.451357 on 1 procs for 759 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 = -389.465207379 -389.466823574 -389.466823574 Force two-norm initial, final = 0.479799 7.98841e-06 Force max component initial, final = 0.411426 6.05618e-06 Final line search alpha, max atom move = 1 6.05618e-06 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37247 | 0.37247 | 0.37247 | 0.0 | 82.52 Neigh | 0.016537 | 0.016537 | 0.016537 | 0.0 | 3.66 Comm | 0.015472 | 0.015472 | 0.015472 | 0.0 | 3.43 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.03 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.14 Other | | 0.04613 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14566 ave 14566 max 14566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14566 Ave neighs/atom = 125.569 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 : 209723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209723 -389.43879 -389.43879 262.79369 333.86016 46.920521 407.60039 -389.43879 0 209800 -389.44106 -389.44106 -9.2815862 -18.348835 -13.261322 3.7653981 -389.44106 0 209900 -389.44113 -389.44113 0.85288123 0.99466598 0.42864363 1.1353341 -389.44113 0 210000 -389.44113 -389.44113 0.35525426 0.31698426 0.77625744 -0.027478922 -389.44113 0 210100 -389.44113 -389.44113 -0.23028847 -0.19265675 -0.37997153 -0.11823714 -389.44113 0 210200 -389.44113 -389.44113 0.016134904 0.019128731 0.037235642 -0.0079596602 -389.44113 0 210300 -389.44113 -389.44113 0.03690774 0.060856165 -0.0011318733 0.050998928 -389.44113 0 210400 -389.44113 -389.44113 0.009450347 0.012259557 0.011191078 0.004900406 -389.44113 0 210446 -389.44113 -389.44113 0.017997654 0.015181777 0.02272853 0.016082654 -389.44113 0 Loop time of 0.463053 on 1 procs for 723 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 = -389.438787743 -389.441133315 -389.441133315 Force two-norm initial, final = 0.64904 4.48359e-05 Force max component initial, final = 0.491444 2.74239e-05 Final line search alpha, max atom move = 1 2.74239e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37307 | 0.37307 | 0.37307 | 0.0 | 80.57 Neigh | 0.02516 | 0.02516 | 0.02516 | 0.0 | 5.43 Comm | 0.016362 | 0.016362 | 0.016362 | 0.0 | 3.53 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.14 Other | | 0.04771 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 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 : 210446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210446 -389.42157 -389.42157 291.87401 386.0807 50.299766 439.24158 -389.42157 0 210500 -389.424 -389.424 -8.6130372 5.5035496 -6.3651558 -24.977505 -389.424 0 210600 -389.42422 -389.42422 1.822579 9.6027991 -2.4035221 -1.7315399 -389.42422 0 210700 -389.42422 -389.42422 0.0088263436 0.16843331 0.0017515384 -0.14370582 -389.42422 0 210800 -389.42423 -389.42423 -0.29895067 -0.027986165 -0.31464717 -0.55421869 -389.42423 0 210900 -389.42423 -389.42423 -0.0040497654 -0.0040099634 -0.0037101625 -0.0044291704 -389.42423 0 210994 -389.42423 -389.42423 3.2689337e-05 3.3777785e-05 -1.2845717e-05 7.7135944e-05 -389.42423 0 Loop time of 0.344604 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 = -389.421565656 -389.424225418 -389.424225418 Force two-norm initial, final = 0.717462 1.11847e-07 Force max component initial, final = 0.529841 9.30455e-08 Final line search alpha, max atom move = 1 9.30455e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26729 | 0.26729 | 0.26729 | 0.0 | 77.56 Neigh | 0.030805 | 0.030805 | 0.030805 | 0.0 | 8.94 Comm | 0.012627 | 0.012627 | 0.012627 | 0.0 | 3.66 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.02 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.13 Other | | 0.03337 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14554 ave 14554 max 14554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14554 Ave neighs/atom = 125.466 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 : 210994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210994 -389.41287 -389.41287 260.79373 309.26642 32.148489 440.96629 -389.41287 0 211000 -389.41395 -389.41395 -215.71708 -202.10837 -408.92116 -36.121727 -389.41395 0 211100 -389.41544 -389.41544 2.5454097 3.6460199 2.0783585 1.9118506 -389.41544 0 211200 -389.41548 -389.41548 0.37000883 -3.2184614 3.1163589 1.212129 -389.41548 0 211300 -389.41549 -389.41549 -0.0015338912 -0.00049503218 0.0030073548 -0.0071139962 -389.41549 0 211400 -389.41549 -389.41549 2.2778698e-06 -1.5612462e-05 -1.7063901e-05 3.9509973e-05 -389.41549 0 211500 -389.41549 -389.41549 -3.9877215e-09 -6.3762114e-09 -2.898834e-09 -2.6881192e-09 -389.41549 0 211506 -389.41549 -389.41549 -1.6526137e-09 -4.7237346e-09 1.1885459e-09 -1.4226524e-09 -389.41549 0 Loop time of 0.328184 on 1 procs for 512 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.412866131 -389.415486578 -389.415486578 Force two-norm initial, final = 0.658375 3.22605e-11 Force max component initial, final = 0.532212 7.03998e-12 Final line search alpha, max atom move = 1 7.03998e-12 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25599 | 0.25599 | 0.25599 | 0.0 | 78.00 Neigh | 0.027404 | 0.027404 | 0.027404 | 0.0 | 8.35 Comm | 0.012127 | 0.012127 | 0.012127 | 0.0 | 3.70 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.14 Other | | 0.03213 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 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 : 211506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211506 -389.41268 -389.41268 266.78598 299.89227 39.048296 461.41737 -389.41268 0 211600 -389.41538 -389.41538 -6.0584511 -4.7091809 -5.3464918 -8.1196805 -389.41538 0 211700 -389.41554 -389.41554 -0.36217279 1.1394737 -1.4978265 -0.72816556 -389.41554 0 211800 -389.41554 -389.41554 0.12504677 -0.067123346 0.54570687 -0.10344322 -389.41554 0 211900 -389.41554 -389.41554 -0.023581918 -0.7886618 0.82640157 -0.10848552 -389.41554 0 212000 -389.41554 -389.41554 0.070017595 0.065571804 0.076656226 0.067824755 -389.41554 0 212020 -389.41554 -389.41554 -0.00046432506 -0.0017333981 -0.0011160809 0.0014565039 -389.41554 0 Loop time of 0.321632 on 1 procs for 514 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 = -389.412678716 -389.415538572 -389.415538572 Force two-norm initial, final = 0.671636 6.28025e-06 Force max component initial, final = 0.557216 2.09441e-06 Final line search alpha, max atom move = 1 2.09441e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25056 | 0.25056 | 0.25056 | 0.0 | 77.90 Neigh | 0.027018 | 0.027018 | 0.027018 | 0.0 | 8.40 Comm | 0.011901 | 0.011901 | 0.011901 | 0.0 | 3.70 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.14 Other | | 0.03163 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 85 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 : 212020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212020 -389.41718 -389.41718 146.33488 57.021277 26.912322 355.07104 -389.41718 0 212100 -389.41848 -389.41848 -12.331429 -12.253968 -9.1581567 -15.582163 -389.41848 0 212200 -389.41852 -389.41852 -0.44969059 -0.51479147 -0.51658156 -0.31769874 -389.41852 0 212300 -389.41852 -389.41852 -0.43797714 -0.45802599 -0.63953831 -0.21636712 -389.41852 0 212400 -389.41852 -389.41852 -0.11112935 -0.082932064 -0.19498159 -0.055474394 -389.41852 0 212500 -389.41852 -389.41852 -0.0012948838 -0.0012299618 0.017834378 -0.020489068 -389.41852 0 212531 -389.41852 -389.41852 0.00089238419 0.016059928 -0.0093693922 -0.0040133827 -389.41852 0 Loop time of 0.314098 on 1 procs for 511 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 = -389.417179629 -389.418524215 -389.418524215 Force two-norm initial, final = 0.438606 2.30999e-05 Force max component initial, final = 0.429065 1.94165e-05 Final line search alpha, max atom move = 1 1.94165e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24208 | 0.24208 | 0.24208 | 0.0 | 77.07 Neigh | 0.029723 | 0.029723 | 0.029723 | 0.0 | 9.46 Comm | 0.011761 | 0.011761 | 0.011761 | 0.0 | 3.74 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.13 Other | | 0.03005 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 212531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212531 -389.41806 -389.41806 97.042239 28.464314 16.411024 246.25138 -389.41806 0 212600 -389.41858 -389.41858 -3.3535463 -4.7261281 -6.9030951 1.5685844 -389.41858 0 212700 -389.4186 -389.4186 -0.04633247 -0.032662557 -0.026889257 -0.079445597 -389.4186 0 212800 -389.4186 -389.4186 -0.22976824 -0.092438087 -0.34213463 -0.25473199 -389.4186 0 212900 -389.4186 -389.4186 0.009388358 -0.047539946 -0.048195218 0.12390024 -389.4186 0 213000 -389.4186 -389.4186 -0.0002038834 -0.00022118789 -0.00020997813 -0.00018048417 -389.4186 0 213100 -389.4186 -389.4186 -7.125248e-07 -2.2670815e-07 -5.1414196e-06 3.2305533e-06 -389.4186 0 213174 -389.4186 -389.4186 6.7099739e-07 6.4189489e-07 1.4698041e-06 -9.8706808e-08 -389.4186 0 Loop time of 0.390123 on 1 procs for 643 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 = -389.418063709 -389.418602279 -389.418602279 Force two-norm initial, final = 0.301864 1.94498e-09 Force max component initial, final = 0.297677 1.77735e-09 Final line search alpha, max atom move = 1 1.77735e-09 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31953 | 0.31953 | 0.31953 | 0.0 | 81.90 Neigh | 0.016009 | 0.016009 | 0.016009 | 0.0 | 4.10 Comm | 0.013654 | 0.013654 | 0.013654 | 0.0 | 3.50 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.14 Other | | 0.0403 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 213174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213174 -389.41443 -389.41443 88.713031 29.946346 18.499148 217.6936 -389.41443 0 213200 -389.41469 -389.41469 3.2011644 48.751005 -39.244247 0.096735869 -389.41469 0 213300 -389.41484 -389.41484 -3.1093511 -5.8525302 -4.3419964 0.86647334 -389.41484 0 213400 -389.41485 -389.41485 -1.0858354 -0.1127719 -1.9445137 -1.2002207 -389.41485 0 213500 -389.41485 -389.41485 -2.1959219 -4.0356846 -1.6593014 -0.89277979 -389.41485 0 213600 -389.41485 -389.41485 -0.0083246585 0.10350887 -0.10101417 -0.027468675 -389.41485 0 213700 -389.41485 -389.41485 -0.00025412536 0.00033422406 -0.00032185999 -0.00077474014 -389.41485 0 213759 -389.41485 -389.41485 -3.3979241e-05 -8.8855478e-05 -6.0322483e-05 4.7240239e-05 -389.41485 0 Loop time of 0.354183 on 1 procs for 585 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 = -389.414428651 -389.414849489 -389.414849489 Force two-norm initial, final = 0.267757 2.59161e-07 Force max component initial, final = 0.263213 1.07467e-07 Final line search alpha, max atom move = 1 1.07467e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2847 | 0.2847 | 0.2847 | 0.0 | 80.38 Neigh | 0.020708 | 0.020708 | 0.020708 | 0.0 | 5.85 Comm | 0.012634 | 0.012634 | 0.012634 | 0.0 | 3.57 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.13 Other | | 0.03559 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 213759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213759 -389.40787 -389.40787 54.249966 -60.009569 24.362516 198.39695 -389.40787 0 213800 -389.40815 -389.40815 -2.516826 -30.468685 30.225035 -7.3068273 -389.40815 0 213900 -389.40821 -389.40821 -0.13931514 -0.052376906 -1.1436348 0.77806626 -389.40821 0 214000 -389.40821 -389.40821 -0.0090444332 -0.46440027 0.31427099 0.12299598 -389.40821 0 214100 -389.40821 -389.40821 -0.19866004 -0.20663127 -0.29607312 -0.093275747 -389.40821 0 214200 -389.40821 -389.40821 -0.087235998 -0.07870137 -0.09482074 -0.088185884 -389.40821 0 214300 -389.40821 -389.40821 0.00060305454 0.00063287526 0.00052263645 0.00065365189 -389.40821 0 214400 -389.40821 -389.40821 6.7589391e-05 6.4249925e-05 7.4701531e-05 6.3816716e-05 -389.40821 0 214500 -389.40821 -389.40821 6.2856765e-08 6.1454791e-09 1.1271307e-07 6.9711744e-08 -389.40821 0 214521 -389.40821 -389.40821 2.1676393e-09 -1.920298e-09 8.8891077e-09 -4.6589185e-10 -389.40821 0 Loop time of 0.454707 on 1 procs for 762 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 = -389.407865734 -389.408207384 -389.408207384 Force two-norm initial, final = 0.253438 3.4381e-11 Force max component initial, final = 0.239932 1.07525e-11 Final line search alpha, max atom move = 1 1.07525e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37801 | 0.37801 | 0.37801 | 0.0 | 83.13 Neigh | 0.013288 | 0.013288 | 0.013288 | 0.0 | 2.92 Comm | 0.015396 | 0.015396 | 0.015396 | 0.0 | 3.39 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.13 Other | | 0.04728 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 214521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214521 -389.40291 -389.40291 -46.764435 -254.884 25.210395 89.380301 -389.40291 0 214600 -389.40311 -389.40311 -4.3232764 -4.8262632 -5.7996285 -2.3439377 -389.40311 0 214700 -389.40311 -389.40311 0.15096406 0.15605726 -0.28871098 0.58554591 -389.40311 0 214800 -389.40311 -389.40311 -0.057924333 -0.21171363 0.13061847 -0.092677835 -389.40311 0 214900 -389.40311 -389.40311 0.041378217 0.22969799 -0.0030770584 -0.10248628 -389.40311 0 214967 -389.40311 -389.40311 -0.0062632487 -0.0037161828 -0.0074639408 -0.0076096224 -389.40311 0 Loop time of 0.266099 on 1 procs for 446 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 = -389.402913369 -389.403111807 -389.403111807 Force two-norm initial, final = 0.329946 1.40146e-05 Force max component initial, final = 0.308296 9.2017e-06 Final line search alpha, max atom move = 1 9.2017e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22389 | 0.22389 | 0.22389 | 0.0 | 84.14 Neigh | 0.0047128 | 0.0047128 | 0.0047128 | 0.0 | 1.77 Comm | 0.0090592 | 0.0090592 | 0.0090592 | 0.0 | 3.40 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.14 Other | | 0.02801 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 214967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214967 -389.40159 -389.40159 -82.378698 -260.85252 32.337364 -18.620934 -389.40159 0 215000 -389.40185 -389.40185 -1.0699521 -6.9952344 2.1000547 1.6853235 -389.40185 0 215100 -389.40185 -389.40185 0.0050364693 0.016452019 -0.025176591 0.02383398 -389.40185 0 215200 -389.40185 -389.40185 0.0095449072 0.024662241 -0.0052212149 0.0091936955 -389.40185 0 215252 -389.40185 -389.40185 8.213282e-05 -0.0006280656 0.0010783548 -0.00020389073 -389.40185 0 Loop time of 0.171306 on 1 procs for 285 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 = -389.401585275 -389.40185352 -389.40185352 Force two-norm initial, final = 0.321586 1.55774e-06 Force max component initial, final = 0.315499 1.30387e-06 Final line search alpha, max atom move = 1 1.30387e-06 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13907 | 0.13907 | 0.13907 | 0.0 | 81.18 Neigh | 0.0088489 | 0.0088489 | 0.0088489 | 0.0 | 5.17 Comm | 0.0059016 | 0.0059016 | 0.0059016 | 0.0 | 3.45 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.14 Other | | 0.01722 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 215252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215252 -389.40423 -389.40423 -162.80499 -350.38685 17.510201 -155.53833 -389.40423 0 215300 -389.40494 -389.40494 -4.0764515 -6.6737208 -2.3794407 -3.1761931 -389.40494 0 215400 -389.40497 -389.40497 0.2140336 0.23326698 0.1849571 0.22387672 -389.40497 0 215500 -389.40497 -389.40497 0.0064647762 0.0066529586 0.0068133041 0.005928066 -389.40497 0 215527 -389.40497 -389.40497 -7.6482029e-05 -0.00042638999 -0.0004367885 0.00063373241 -389.40497 0 Loop time of 0.160317 on 1 procs for 275 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 = -389.404232732 -389.404967492 -389.404967492 Force two-norm initial, final = 0.468257 1.84925e-06 Force max component initial, final = 0.423732 7.66241e-07 Final line search alpha, max atom move = 1 7.66241e-07 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13195 | 0.13195 | 0.13195 | 0.0 | 82.31 Neigh | 0.0064893 | 0.0064893 | 0.0064893 | 0.0 | 4.05 Comm | 0.0055501 | 0.0055501 | 0.0055501 | 0.0 | 3.46 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.03 Modify | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.13 Other | | 0.01607 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 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 : 215527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215527 -389.41341 -389.41341 -171.32996 -333.22919 23.181851 -203.94255 -389.41341 0 215600 -389.41428 -389.41428 -1.4580415 0.65286571 -2.4499265 -2.5770637 -389.41428 0 215700 -389.4143 -389.4143 0.065846976 0.069940801 0.12363713 0.003962994 -389.4143 0 215800 -389.4143 -389.4143 0.014934483 -0.016167192 0.078623293 -0.017652651 -389.4143 0 215900 -389.4143 -389.4143 -0.080179929 -0.29513244 0.038864094 0.015728558 -389.4143 0 216000 -389.4143 -389.4143 0.0049880647 0.0048428581 0.0033327505 0.0067885855 -389.4143 0 216055 -389.4143 -389.4143 0.00015630255 0.00016319433 0.00016765782 0.0001380555 -389.4143 0 Loop time of 0.307333 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 = -389.413405001 -389.41430209 -389.41430209 Force two-norm initial, final = 0.477895 3.83982e-07 Force max component initial, final = 0.40287 2.02589e-07 Final line search alpha, max atom move = 1 2.02589e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24769 | 0.24769 | 0.24769 | 0.0 | 80.59 Neigh | 0.017696 | 0.017696 | 0.017696 | 0.0 | 5.76 Comm | 0.010914 | 0.010914 | 0.010914 | 0.0 | 3.55 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.14 Other | | 0.03053 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 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 : 216055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216055 -389.42633 -389.42633 -98.654443 -193.17568 58.198795 -160.98645 -389.42633 0 216100 -389.42683 -389.42683 -0.84887663 -0.69438056 -1.7004669 -0.15178238 -389.42683 0 216200 -389.42685 -389.42685 -1.0262329 -1.0669355 -0.44229814 -1.569465 -389.42685 0 216300 -389.42685 -389.42685 -0.73741334 -0.49407322 -1.1333072 -0.5848596 -389.42685 0 216400 -389.42685 -389.42685 -0.51157531 -0.28219557 -0.84024671 -0.41228366 -389.42685 0 216500 -389.42685 -389.42685 -0.38105028 -0.61390711 0.090444619 -0.61968834 -389.42685 0 216600 -389.42685 -389.42685 -0.2008218 -0.009834293 -0.26212292 -0.33050819 -389.42685 0 216700 -389.42685 -389.42685 -0.10065487 -0.19021321 0.079419757 -0.19117115 -389.42685 0 216800 -389.42685 -389.42685 -0.0046661689 0.0049697885 -0.0023325512 -0.016635744 -389.42685 0 216900 -389.42685 -389.42685 -2.924949e-05 3.1653896e-05 9.3328128e-05 -0.00021273049 -389.42685 0 216986 -389.42685 -389.42685 -4.118663e-06 -9.016522e-06 4.4576975e-05 -4.7916442e-05 -389.42685 0 Loop time of 0.550255 on 1 procs for 931 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 = -389.426326077 -389.426852104 -389.426852104 Force two-norm initial, final = 0.316096 8.28071e-08 Force max component initial, final = 0.233478 5.79129e-08 Final line search alpha, max atom move = 1 5.79129e-08 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45532 | 0.45532 | 0.45532 | 0.0 | 82.75 Neigh | 0.017866 | 0.017866 | 0.017866 | 0.0 | 3.25 Comm | 0.019073 | 0.019073 | 0.019073 | 0.0 | 3.47 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.14 Other | | 0.05709 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14521 ave 14521 max 14521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14521 Ave neighs/atom = 125.181 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 : 216986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216986 -389.43852 -389.43852 -17.694445 -65.907379 101.1924 -88.368354 -389.43852 0 217000 -389.43867 -389.43867 3.4279534 -9.2409538 22.921972 -3.3971584 -389.43867 0 217100 -389.43869 -389.43869 -1.7254406 -2.2696852 -0.87264379 -2.0339927 -389.43869 0 217200 -389.43869 -389.43869 -0.034898008 -0.035864824 -0.038961865 -0.029867336 -389.43869 0 217218 -389.43869 -389.43869 -0.0084459498 -0.01131384 0.0091551377 -0.023179147 -389.43869 0 Loop time of 0.137955 on 1 procs for 232 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 = -389.438522323 -389.43869472 -389.43869472 Force two-norm initial, final = 0.183034 3.86912e-05 Force max component initial, final = 0.122282 2.80123e-05 Final line search alpha, max atom move = 1 2.80123e-05 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11566 | 0.11566 | 0.11566 | 0.0 | 83.84 Neigh | 0.0032625 | 0.0032625 | 0.0032625 | 0.0 | 2.36 Comm | 0.0046124 | 0.0046124 | 0.0046124 | 0.0 | 3.34 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.03 Modify | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.13 Other | | 0.0142 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 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 : 217218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217218 -389.44739 -389.44739 58.845564 32.916827 146.6625 -3.0426333 -389.44739 0 217300 -389.44741 -389.44741 -0.059207955 -0.12502413 -0.034017851 -0.018581888 -389.44741 0 217400 -389.44741 -389.44741 -0.013061035 -0.0054642795 -0.029953649 -0.0037651758 -389.44741 0 217500 -389.44741 -389.44741 -0.007717022 0.0026331121 -0.011346156 -0.014438022 -389.44741 0 217557 -389.44741 -389.44741 0.00069049685 0.00024094117 0.00079701379 0.0010335356 -389.44741 0 Loop time of 0.205118 on 1 procs for 339 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 = -389.44739091 -389.447406075 -389.447406075 Force two-norm initial, final = 0.181675 5.23489e-06 Force max component initial, final = 0.177217 1.24904e-06 Final line search alpha, max atom move = 1 1.24904e-06 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17517 | 0.17517 | 0.17517 | 0.0 | 85.40 Neigh | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.41 Comm | 0.0068393 | 0.0068393 | 0.0068393 | 0.0 | 3.33 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.14 Other | | 0.02194 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 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 : 217557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217557 -389.45218 -389.45218 116.14869 102.09197 182.9186 63.435506 -389.45218 0 217600 -389.45229 -389.45229 2.326073 4.6020704 0.93675967 1.4393888 -389.45229 0 217700 -389.4523 -389.4523 1.900366 3.9284616 1.2625197 0.51011666 -389.4523 0 217800 -389.4523 -389.4523 1.3861957 1.2071223 2.5763128 0.37515201 -389.4523 0 217900 -389.4523 -389.4523 1.109989 1.3083768 1.7644322 0.25715814 -389.4523 0 218000 -389.4523 -389.4523 -0.053255783 -0.057865468 -0.052678216 -0.049223665 -389.4523 0 218100 -389.4523 -389.4523 -0.0042793483 -0.0016238996 -0.022007219 0.010793074 -389.4523 0 218200 -389.4523 -389.4523 -0.0057820474 -0.01228495 -0.011051643 0.0059904509 -389.4523 0 218300 -389.4523 -389.4523 2.4282186e-06 3.6885125e-05 3.8409332e-05 -6.8009801e-05 -389.4523 0 218400 -389.4523 -389.4523 -4.5174077e-08 9.5836673e-08 -3.7431166e-07 1.4295276e-07 -389.4523 0 218427 -389.4523 -389.4523 1.1265833e-07 4.2902624e-09 2.7295864e-07 6.0726071e-08 -389.4523 0 Loop time of 0.488894 on 1 procs for 870 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 = -389.452179991 -389.452304047 -389.452304047 Force two-norm initial, final = 0.265545 3.44342e-10 Force max component initial, final = 0.221042 3.29852e-10 Final line search alpha, max atom move = 1 3.29852e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41741 | 0.41741 | 0.41741 | 0.0 | 85.38 Neigh | 0.0047488 | 0.0047488 | 0.0047488 | 0.0 | 0.97 Comm | 0.015999 | 0.015999 | 0.015999 | 0.0 | 3.27 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.14 Other | | 0.04993 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 218427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218427 -389.4534 -389.4534 104.68572 104.58601 171.37165 38.099495 -389.4534 0 218500 -389.4536 -389.4536 3.0011223 3.8477216 2.6703804 2.485265 -389.4536 0 218600 -389.4536 -389.4536 -0.030341094 -0.13444752 0.066674891 -0.023250654 -389.4536 0 218700 -389.4536 -389.4536 0.003336038 -0.0016154073 0.017838136 -0.0062146146 -389.4536 0 218800 -389.4536 -389.4536 3.4468023e-05 0.00023472567 8.9768846e-05 -0.00022109045 -389.4536 0 218892 -389.4536 -389.4536 -1.4817659e-08 1.759463e-08 -2.8281571e-08 -3.3766036e-08 -389.4536 0 Loop time of 0.272199 on 1 procs for 465 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.453397631 -389.453601267 -389.453601267 Force two-norm initial, final = 0.249721 8.73959e-11 Force max component initial, final = 0.207126 4.08185e-11 Final line search alpha, max atom move = 1 4.08185e-11 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22815 | 0.22815 | 0.22815 | 0.0 | 83.82 Neigh | 0.0068743 | 0.0068743 | 0.0068743 | 0.0 | 2.53 Comm | 0.0090663 | 0.0090663 | 0.0090663 | 0.0 | 3.33 Output | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.02 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.14 Other | | 0.02768 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 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 : 218892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218892 -389.45 -389.45 30.929845 35.097046 98.385871 -40.693382 -389.45 0 218900 -389.45015 -389.45015 3.0945777 -0.59526188 2.7596528 7.119342 -389.45015 0 219000 -389.45016 -389.45016 0.015371186 0.1367777 -0.20922569 0.11856155 -389.45016 0 219100 -389.45016 -389.45016 -0.0033548162 -0.0030758558 -0.0037728556 -0.0032157373 -389.45016 0 219200 -389.45016 -389.45016 1.8858385e-06 -4.7700627e-06 7.0674652e-06 3.3601129e-06 -389.45016 0 219300 -389.45016 -389.45016 3.1639907e-07 6.5773453e-07 1.7540555e-07 1.1605712e-07 -389.45016 0 219400 -389.45016 -389.45016 -1.3143481e-09 -1.8268522e-09 -2.606336e-09 4.9014375e-10 -389.45016 0 219500 -389.45016 -389.45016 3.0418809e-09 -3.3222315e-09 8.5864065e-09 3.8614676e-09 -389.45016 0 219543 -389.45016 -389.45016 -9.6528655e-10 -6.1391374e-10 -8.6778759e-10 -1.4141583e-09 -389.45016 0 Loop time of 0.38873 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 = -389.449999185 -389.450158488 -389.450158488 Force two-norm initial, final = 0.141044 2.76992e-12 Force max component initial, final = 0.118934 1.70975e-12 Final line search alpha, max atom move = 1 1.70975e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32854 | 0.32854 | 0.32854 | 0.0 | 84.52 Neigh | 0.0058653 | 0.0058653 | 0.0058653 | 0.0 | 1.51 Comm | 0.012959 | 0.012959 | 0.012959 | 0.0 | 3.33 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.03 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.14 Other | | 0.04072 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 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 : 219543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219543 -389.44082 -389.44082 18.030202 36.25322 71.804931 -53.967546 -389.44082 0 219600 -389.44109 -389.44109 -0.11691919 -0.026065849 -1.5367808 1.2120891 -389.44109 0 219700 -389.44109 -389.44109 -0.72055043 -0.51281181 -0.81453993 -0.83429956 -389.44109 0 219800 -389.44109 -389.44109 -0.035407822 0.31028512 -0.06776079 -0.3487478 -389.44109 0 219900 -389.44109 -389.44109 -0.25267816 0.078599181 -0.29510717 -0.5415265 -389.44109 0 220000 -389.44109 -389.44109 0.0014904031 0.0015061651 0.0014654258 0.0014996183 -389.44109 0 220100 -389.44109 -389.44109 -1.5577767e-07 -1.1384018e-07 -1.3385348e-07 -2.1963936e-07 -389.44109 0 220126 -389.44109 -389.44109 8.6770187e-08 1.6144711e-07 5.0870271e-08 4.7993181e-08 -389.44109 0 Loop time of 0.349273 on 1 procs for 583 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 = -389.440820605 -389.441091839 -389.441091839 Force two-norm initial, final = 0.128504 6.24962e-10 Force max component initial, final = 0.0868057 1.95176e-10 Final line search alpha, max atom move = 1 1.95176e-10 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29269 | 0.29269 | 0.29269 | 0.0 | 83.80 Neigh | 0.0082352 | 0.0082352 | 0.0082352 | 0.0 | 2.36 Comm | 0.011736 | 0.011736 | 0.011736 | 0.0 | 3.36 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.14 Other | | 0.03602 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14512 ave 14512 max 14512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14512 Ave neighs/atom = 125.103 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220126 -389.42723 -389.42723 53.035829 88.509517 68.95913 1.6388385 -389.42723 0 220200 -389.42776 -389.42776 0.69717021 0.58398476 1.093453 0.41407291 -389.42776 0 220300 -389.42776 -389.42776 0.3273139 0.32632429 0.38896358 0.26665383 -389.42776 0 220400 -389.42776 -389.42776 4.1803635e-06 3.9518276e-05 1.3769016e-06 -2.8354087e-05 -389.42776 0 220435 -389.42776 -389.42776 1.186538e-06 3.361101e-07 -1.6851653e-06 4.9086693e-06 -389.42776 0 Loop time of 0.192102 on 1 procs for 309 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.427225913 -389.427756502 -389.427756502 Force two-norm initial, final = 0.153889 3.41614e-08 Force max component initial, final = 0.107004 6.54574e-09 Final line search alpha, max atom move = 1 6.54574e-09 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15177 | 0.15177 | 0.15177 | 0.0 | 79.01 Neigh | 0.014176 | 0.014176 | 0.014176 | 0.0 | 7.38 Comm | 0.0069926 | 0.0069926 | 0.0069926 | 0.0 | 3.64 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.12 Other | | 0.01889 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 220435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220435 -389.41159 -389.41159 107.07203 160.66009 78.760384 81.795615 -389.41159 0 220500 -389.41253 -389.41253 -2.1852033 -2.0107969 -2.4340268 -2.1107862 -389.41253 0 220600 -389.41255 -389.41255 -0.019913701 0.14018767 -0.038971404 -0.16095737 -389.41255 0 220700 -389.41255 -389.41255 0.0029173128 -0.094262617 -0.0056429758 0.10865753 -389.41255 0 220800 -389.41255 -389.41255 -2.3600974e-06 -7.1552933e-05 0.00042620552 -0.00036173288 -389.41255 0 220900 -389.41255 -389.41255 6.8821996e-08 -7.9617926e-08 2.116867e-07 7.4397209e-08 -389.41255 0 221000 -389.41255 -389.41255 -4.4748342e-09 -1.7243133e-08 3.0391854e-09 7.7944484e-10 -389.41255 0 221050 -389.41255 -389.41255 -4.4597802e-09 8.9043059e-10 -1.045261e-08 -3.8171614e-09 -389.41255 0 Loop time of 0.382212 on 1 procs for 615 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 = -389.411592581 -389.41254886 -389.41254886 Force two-norm initial, final = 0.254998 1.36721e-11 Force max component initial, final = 0.194253 1.26414e-11 Final line search alpha, max atom move = 1 1.26414e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31471 | 0.31471 | 0.31471 | 0.0 | 82.34 Neigh | 0.014229 | 0.014229 | 0.014229 | 0.0 | 3.72 Comm | 0.013036 | 0.013036 | 0.013036 | 0.0 | 3.41 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.13 Other | | 0.03965 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 221050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221050 -389.39705 -389.39705 150.88048 215.91286 92.355178 144.3734 -389.39705 0 221100 -389.39828 -389.39828 -7.4202469 -5.4786056 -9.9671633 -6.814972 -389.39828 0 221200 -389.39836 -389.39836 -0.26120962 0.62618569 -0.84985922 -0.55995531 -389.39836 0 221300 -389.39836 -389.39836 -0.5459091 -0.25897997 -0.62921473 -0.7495326 -389.39836 0 221400 -389.39836 -389.39836 -0.082083891 -0.15188931 -0.075878572 -0.018483789 -389.39836 0 221500 -389.39836 -389.39836 -0.0014219864 0.006264664 -0.0061688693 -0.004361754 -389.39836 0 221529 -389.39836 -389.39836 -0.00024792713 0.0098495665 -0.010149484 -0.00044386339 -389.39836 0 Loop time of 0.29157 on 1 procs for 479 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.397054007 -389.398355893 -389.398355893 Force two-norm initial, final = 0.349005 2.48919e-05 Force max component initial, final = 0.261118 1.22789e-05 Final line search alpha, max atom move = 1 1.22789e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24176 | 0.24176 | 0.24176 | 0.0 | 82.92 Neigh | 0.0092397 | 0.0092397 | 0.0092397 | 0.0 | 3.17 Comm | 0.0099649 | 0.0099649 | 0.0099649 | 0.0 | 3.42 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.13 Other | | 0.03015 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 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 : 221529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221529 -389.38406 -389.38406 106.58405 130.62715 56.932316 132.1927 -389.38406 0 221600 -389.38499 -389.38499 -1.8820654 -2.5614086 -0.98345769 -2.1013299 -389.38499 0 221700 -389.38501 -389.38501 -0.61737059 -1.0944298 0.23273318 -0.99041517 -389.38501 0 221800 -389.38501 -389.38501 -0.55086361 -0.93862732 -0.014794719 -0.69916878 -389.38501 0 221900 -389.38501 -389.38501 -0.17282441 -0.23546283 -0.36189461 0.07888421 -389.38501 0 222000 -389.38501 -389.38501 0.00034137682 -0.0015016445 0.00021339511 0.0023123798 -389.38501 0 222100 -389.38501 -389.38501 -0.00054021905 0.00019498153 -0.00064894024 -0.0011666984 -389.38501 0 222200 -389.38501 -389.38501 5.310154e-06 5.0282819e-06 5.1341751e-06 5.768005e-06 -389.38501 0 222220 -389.38501 -389.38501 1.1202873e-06 1.5509416e-06 1.1500746e-06 6.5984567e-07 -389.38501 0 Loop time of 0.399396 on 1 procs for 691 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 = -389.384056008 -389.385010845 -389.385010845 Force two-norm initial, final = 0.252063 5.26519e-09 Force max component initial, final = 0.159917 1.87648e-09 Final line search alpha, max atom move = 1 1.87648e-09 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33558 | 0.33558 | 0.33558 | 0.0 | 84.02 Neigh | 0.0085902 | 0.0085902 | 0.0085902 | 0.0 | 2.15 Comm | 0.013474 | 0.013474 | 0.013474 | 0.0 | 3.37 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.13 Other | | 0.04112 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 222220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222220 -389.36817 -389.36817 61.300508 45.894974 23.829117 114.17743 -389.36817 0 222300 -389.36885 -389.36885 0.51245709 0.28149392 0.84426895 0.41160841 -389.36885 0 222400 -389.36886 -389.36886 -0.42575365 -0.079767074 -0.48465661 -0.71283727 -389.36886 0 222500 -389.36886 -389.36886 -0.00013770705 -0.00023771768 0.0020199445 -0.002195348 -389.36886 0 222522 -389.36886 -389.36886 -0.0022461424 -0.0021104954 -0.0025349865 -0.0020929454 -389.36886 0 Loop time of 0.183711 on 1 procs for 302 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 = -389.368173044 -389.368856333 -389.368856333 Force two-norm initial, final = 0.170311 4.82034e-06 Force max component initial, final = 0.138153 3.06792e-06 Final line search alpha, max atom move = 1 3.06792e-06 Iterations, force evaluations = 302 603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1468 | 0.1468 | 0.1468 | 0.0 | 79.91 Neigh | 0.012148 | 0.012148 | 0.012148 | 0.0 | 6.61 Comm | 0.0065539 | 0.0065539 | 0.0065539 | 0.0 | 3.57 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.03 Modify | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.13 Other | | 0.01792 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 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 : 222522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222522 -389.34948 -389.34948 80.718731 82.818587 27.541615 131.79599 -389.34948 0 222600 -389.3502 -389.3502 -4.0774199 -2.9890695 -3.5331928 -5.7099975 -389.3502 0 222700 -389.3502 -389.3502 -0.21178587 0.010550921 -0.44219661 -0.20371193 -389.3502 0 222800 -389.3502 -389.3502 -0.028488647 -0.035244598 -0.021821966 -0.028399377 -389.3502 0 222900 -389.3502 -389.3502 -0.035614672 -0.035429417 -0.038257489 -0.033157112 -389.3502 0 222945 -389.3502 -389.3502 9.6673886e-07 0.00038896919 -0.00015612261 -0.00022994636 -389.3502 0 Loop time of 0.25947 on 1 procs for 423 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 = -389.349477522 -389.350200814 -389.350200814 Force two-norm initial, final = 0.206125 6.11789e-07 Force max component initial, final = 0.159495 4.70791e-07 Final line search alpha, max atom move = 1 4.70791e-07 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20877 | 0.20877 | 0.20877 | 0.0 | 80.46 Neigh | 0.015642 | 0.015642 | 0.015642 | 0.0 | 6.03 Comm | 0.0090523 | 0.0090523 | 0.0090523 | 0.0 | 3.49 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.12 Other | | 0.02561 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 50 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222945 -389.33056 -389.33056 105.017 146.01585 22.121341 146.91381 -389.33056 0 223000 -389.33131 -389.33131 -2.080757 1.8714417 -7.3672449 -0.7464679 -389.33131 0 223100 -389.33135 -389.33135 0.10512046 0.11099481 0.13838477 0.065981814 -389.33135 0 223200 -389.33135 -389.33135 0.06667788 0.065438256 0.065549409 0.069045974 -389.33135 0 223300 -389.33135 -389.33135 0.0066186122 0.0067805419 0.0066604556 0.0064148391 -389.33135 0 223385 -389.33135 -389.33135 -6.423728e-06 -6.7718208e-06 -6.6142533e-06 -5.8851098e-06 -389.33135 0 Loop time of 0.295445 on 1 procs for 440 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 = -389.330559845 -389.331347881 -389.331347881 Force two-norm initial, final = 0.262895 1.44807e-08 Force max component initial, final = 0.177824 8.19777e-09 Final line search alpha, max atom move = 1 8.19777e-09 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24001 | 0.24001 | 0.24001 | 0.0 | 81.24 Neigh | 0.014193 | 0.014193 | 0.014193 | 0.0 | 4.80 Comm | 0.010306 | 0.010306 | 0.010306 | 0.0 | 3.49 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.14 Other | | 0.03046 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 223385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223385 -389.31516 -389.31516 123.68309 228.73674 -16.539843 158.85238 -389.31516 0 223400 -389.31574 -389.31574 10.32751 11.3469 9.2365576 10.399073 -389.31574 0 223500 -389.31602 -389.31602 -0.11722638 -0.8764506 -0.73899974 1.2637712 -389.31602 0 223600 -389.31604 -389.31604 0.83798648 0.52663006 1.4500447 0.5372847 -389.31604 0 223700 -389.31604 -389.31604 0.70342311 0.25547027 0.99408097 0.86071808 -389.31604 0 223800 -389.31604 -389.31604 0.0057492598 -0.046977907 0.0024792763 0.06174641 -389.31604 0 223900 -389.31604 -389.31604 0.10192183 0.081442651 0.11027216 0.11405069 -389.31604 0 224000 -389.31604 -389.31604 -0.0016250111 0.0097328347 0.0021740884 -0.016781956 -389.31604 0 224023 -389.31604 -389.31604 0.0073703827 0.0015665165 0.013634886 0.0069097459 -389.31604 0 Loop time of 0.392518 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.315159809 -389.316035803 -389.316035803 Force two-norm initial, final = 0.344567 3.23499e-05 Force max component initial, final = 0.276932 1.65174e-05 Final line search alpha, max atom move = 1 1.65174e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31623 | 0.31623 | 0.31623 | 0.0 | 80.56 Neigh | 0.022995 | 0.022995 | 0.022995 | 0.0 | 5.86 Comm | 0.013808 | 0.013808 | 0.013808 | 0.0 | 3.52 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.03 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.13 Other | | 0.03888 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 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 : 224023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224023 -389.30764 -389.30764 133.94235 281.29237 -49.915493 170.45016 -389.30764 0 224100 -389.30857 -389.30857 -4.6076918 -0.85894188 -7.3650218 -5.5991117 -389.30857 0 224200 -389.30859 -389.30859 1.167881 1.4560372 0.77935795 1.2682478 -389.30859 0 224300 -389.30859 -389.30859 1.1588253 0.68784382 1.8809617 0.90767031 -389.30859 0 224400 -389.30859 -389.30859 0.011872406 -1.1464049 0.32287796 0.85914414 -389.30859 0 224500 -389.30859 -389.30859 -0.094576782 -0.043253189 -0.40385517 0.16337801 -389.30859 0 224600 -389.30859 -389.30859 -0.06553891 -0.18930994 -0.12268343 0.11537664 -389.30859 0 224700 -389.30859 -389.30859 -0.034297736 -0.042960495 0.0063204049 -0.066253118 -389.30859 0 224771 -389.30859 -389.30859 0.00044512069 0.028504228 0.012680256 -0.039849121 -389.30859 0 Loop time of 0.451856 on 1 procs for 748 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.307640095 -389.30859194 -389.30859194 Force two-norm initial, final = 0.406982 6.60339e-05 Force max component initial, final = 0.340676 4.82576e-05 Final line search alpha, max atom move = 1 4.82576e-05 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37909 | 0.37909 | 0.37909 | 0.0 | 83.90 Neigh | 0.0083227 | 0.0083227 | 0.0083227 | 0.0 | 1.84 Comm | 0.01551 | 0.01551 | 0.01551 | 0.0 | 3.43 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.14 Other | | 0.04819 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 Neighbor list builds = 26 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 : 224771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224771 -389.30732 -389.30732 54.997256 86.269756 -50.34817 129.07018 -389.30732 0 224800 -389.30761 -389.30761 -13.158469 -3.9127871 -0.45945104 -35.103169 -389.30761 0 224900 -389.30773 -389.30773 6.8156219 16.842499 0.54480118 3.0595655 -389.30773 0 225000 -389.30775 -389.30775 -0.0776559 -0.0057150627 -0.1025152 -0.12473743 -389.30775 0 225100 -389.30775 -389.30775 -0.15991493 -0.15862423 -0.14761742 -0.17350313 -389.30775 0 225200 -389.30775 -389.30775 0.00010779258 2.8748615e-05 0.0012133697 -0.00091874062 -389.30775 0 225300 -389.30775 -389.30775 1.0261512e-07 -6.4372753e-05 0.00011531872 -5.0638118e-05 -389.30775 0 225326 -389.30775 -389.30775 3.614384e-06 6.1157454e-06 2.016356e-06 2.7110507e-06 -389.30775 0 Loop time of 0.339407 on 1 procs for 555 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 = -389.307315369 -389.307754338 -389.307754338 Force two-norm initial, final = 0.199575 3.43991e-08 Force max component initial, final = 0.156384 7.45311e-09 Final line search alpha, max atom move = 1 7.45311e-09 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2682 | 0.2682 | 0.2682 | 0.0 | 79.02 Neigh | 0.025418 | 0.025418 | 0.025418 | 0.0 | 7.49 Comm | 0.012247 | 0.012247 | 0.012247 | 0.0 | 3.61 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.03 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.13 Other | | 0.033 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14411 ave 14411 max 14411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14411 Ave neighs/atom = 124.233 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225326 -389.30824 -389.30824 36.965232 8.1732504 -26.819286 129.54173 -389.30824 0 225400 -389.30854 -389.30854 0.68920229 -1.9582569 -2.9117187 6.9375824 -389.30854 0 225500 -389.30863 -389.30863 0.01178202 -0.06643411 -0.058489187 0.16026936 -389.30863 0 225600 -389.30863 -389.30863 -0.00021412827 0.051047253 0.0018863833 -0.053576021 -389.30863 0 225700 -389.30863 -389.30863 -0.012151689 0.056198879 0.0097409962 -0.10239494 -389.30863 0 225800 -389.30863 -389.30863 -0.0016192867 -0.0023837356 -0.001159586 -0.0013145383 -389.30863 0 225809 -389.30863 -389.30863 0.00077586824 0.00072159589 0.00084170404 0.00076430477 -389.30863 0 Loop time of 0.311519 on 1 procs for 483 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 = -389.30823663 -389.308627702 -389.308627702 Force two-norm initial, final = 0.161459 1.64496e-06 Force max component initial, final = 0.157 1.02059e-06 Final line search alpha, max atom move = 1 1.02059e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2461 | 0.2461 | 0.2461 | 0.0 | 79.00 Neigh | 0.022387 | 0.022387 | 0.022387 | 0.0 | 7.19 Comm | 0.011306 | 0.011306 | 0.011306 | 0.0 | 3.63 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.13 Other | | 0.03124 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14391 Ave neighs/atom = 124.06 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 : 225809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225809 -389.31052 -389.31052 54.419484 36.576974 5.8060428 120.87543 -389.31052 0 225900 -389.31074 -389.31074 37.733456 40.815143 25.976974 46.40825 -389.31074 0 226000 -389.31077 -389.31077 0.41261744 -0.38288867 0.49739617 1.1233448 -389.31077 0 226100 -389.31077 -389.31077 0.10975889 -0.41807305 0.66400494 0.08334479 -389.31077 0 226200 -389.31077 -389.31077 0.016974901 -0.053375512 -0.0085102553 0.11281047 -389.31077 0 226300 -389.31077 -389.31077 -0.012070961 -0.042912579 0.071460209 -0.064760514 -389.31077 0 226400 -389.31077 -389.31077 -1.0013376e-05 -1.4397032e-05 3.9062937e-05 -5.4706033e-05 -389.31077 0 226464 -389.31077 -389.31077 -0.00010980983 -0.00014374655 -0.0001279262 -5.7756723e-05 -389.31077 0 Loop time of 0.424474 on 1 procs for 655 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 = -389.310521047 -389.310767818 -389.310767818 Force two-norm initial, final = 0.153877 2.48108e-07 Force max component initial, final = 0.146539 1.74317e-07 Final line search alpha, max atom move = 1 1.74317e-07 Iterations, force evaluations = 655 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34421 | 0.34421 | 0.34421 | 0.0 | 81.09 Neigh | 0.021353 | 0.021353 | 0.021353 | 0.0 | 5.03 Comm | 0.014843 | 0.014843 | 0.014843 | 0.0 | 3.50 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.13 Other | | 0.0434 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14382 Ave neighs/atom = 123.983 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 : 226464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226464 -389.31311 -389.31311 19.906521 28.189617 21.318367 10.211578 -389.31311 0 226500 -389.31311 -389.31311 0.031386187 0.029819075 0.10231941 -0.037979921 -389.31311 0 226600 -389.31311 -389.31311 -0.0032410283 -0.0075783244 0.014767002 -0.016911763 -389.31311 0 226700 -389.31311 -389.31311 -0.00069935378 0.00047552827 -0.0055734076 0.002999818 -389.31311 0 226800 -389.31311 -389.31311 -0.00021644846 0.00039493175 -0.0027835799 0.0017393028 -389.31311 0 226900 -389.31311 -389.31311 -1.4626652e-05 -1.5903715e-05 -1.443469e-05 -1.354155e-05 -389.31311 0 227000 -389.31311 -389.31311 -2.0218282e-08 -4.2149813e-08 4.9927332e-08 -6.8432365e-08 -389.31311 0 227060 -389.31311 -389.31311 1.9356831e-09 1.0763225e-08 -1.0033733e-08 5.0775567e-09 -389.31311 0 Loop time of 0.768641 on 1 procs for 596 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.313107605 -389.313111114 -389.313111114 Force two-norm initial, final = 0.0449649 1.91551e-11 Force max component initial, final = 0.0341822 1.30514e-11 Final line search alpha, max atom move = 1 1.30514e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60602 | 0.60602 | 0.60602 | 0.0 | 78.84 Neigh | 0.0015557 | 0.0015557 | 0.0015557 | 0.0 | 0.20 Comm | 0.030779 | 0.030779 | 0.030779 | 0.0 | 4.00 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.08 Other | | 0.1296 | | | 16.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 227060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227060 -389.31658 -389.31658 -123.3464 -188.15526 -0.4227512 -181.46117 -389.31658 0 227100 -389.31712 -389.31712 -0.97302444 -3.5586309 1.1718174 -0.5322599 -389.31712 0 227200 -389.31722 -389.31722 -3.4605869 -2.4374957 -2.8127735 -5.1314914 -389.31722 0 227300 -389.31722 -389.31722 -2.0139323 -1.7032293 -2.5305701 -1.8079975 -389.31722 0 227400 -389.31723 -389.31723 -2.406724 -2.7043551 -1.8321819 -2.6836349 -389.31723 0 227500 -389.31723 -389.31723 -0.10220316 -0.18720125 -0.43479302 0.3153848 -389.31723 0 227600 -389.31723 -389.31723 -0.0071234304 -0.0040156486 -0.0046731643 -0.012681478 -389.31723 0 227700 -389.31723 -389.31723 -0.0009099826 -0.0017188923 -0.0010292277 1.8172259e-05 -389.31723 0 227800 -389.31723 -389.31723 -0.00079238754 -0.00092698716 -0.0011142871 -0.00033588838 -389.31723 0 227900 -389.31723 -389.31723 6.332187e-05 6.2552691e-05 6.4252672e-05 6.3160246e-05 -389.31723 0 227957 -389.31723 -389.31723 -3.4979058e-07 -3.8260953e-07 -4.265149e-07 -2.4024731e-07 -389.31723 0 Loop time of 0.789909 on 1 procs for 897 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 = -389.31658376 -389.317232872 -389.317232872 Force two-norm initial, final = 0.320058 7.79274e-10 Force max component initial, final = 0.228159 5.16934e-10 Final line search alpha, max atom move = 1 5.16934e-10 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6535 | 0.6535 | 0.6535 | 0.0 | 82.73 Neigh | 0.017264 | 0.017264 | 0.017264 | 0.0 | 2.19 Comm | 0.033896 | 0.033896 | 0.033896 | 0.0 | 4.29 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.03 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.11 Other | | 0.08415 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14412 ave 14412 max 14412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14412 Ave neighs/atom = 124.241 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 : 227957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227957 -389.32655 -389.32655 -210.11761 -295.67025 -38.6565 -296.02609 -389.32655 0 228000 -389.32803 -389.32803 -12.175856 44.170723 -63.569868 -17.128424 -389.32803 0 228100 -389.32832 -389.32832 4.4109818 1.5814004 6.9638273 4.6877176 -389.32832 0 228200 -389.32833 -389.32833 -0.20868118 0.48874908 -0.56642369 -0.54836894 -389.32833 0 228300 -389.32833 -389.32833 -0.00011506378 0.00070391645 0.0011719972 -0.002221105 -389.32833 0 228400 -389.32833 -389.32833 8.0822688e-06 1.5454779e-05 4.0025128e-06 4.7895147e-06 -389.32833 0 228451 -389.32833 -389.32833 5.7206139e-08 4.649718e-08 6.5721072e-08 5.9400166e-08 -389.32833 0 Loop time of 0.58362 on 1 procs for 494 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 = -389.326551085 -389.328326528 -389.328326528 Force two-norm initial, final = 0.514575 3.70086e-10 Force max component initial, final = 0.358852 8.02596e-11 Final line search alpha, max atom move = 1 8.02596e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4194 | 0.4194 | 0.4194 | 0.0 | 71.86 Neigh | 0.040856 | 0.040856 | 0.040856 | 0.0 | 7.00 Comm | 0.041654 | 0.041654 | 0.041654 | 0.0 | 7.14 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.09 Other | | 0.08107 | | | 13.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 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 : 228451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228451 -389.34318 -389.34318 -190.49197 -207.12325 -55.080621 -309.27203 -389.34318 0 228500 -389.34491 -389.34491 -89.775373 -88.244451 -118.39523 -62.686442 -389.34491 0 228600 -389.34512 -389.34512 -2.0684098 -2.3661498 -2.1161496 -1.7229299 -389.34512 0 228700 -389.34513 -389.34513 -2.0704836 -1.1482718 -2.452527 -2.6106519 -389.34513 0 228800 -389.34513 -389.34513 -0.10668191 -0.035311958 -0.19194496 -0.092788817 -389.34513 0 228900 -389.34513 -389.34513 0.013572979 -0.017657415 0.043240089 0.015136264 -389.34513 0 229000 -389.34513 -389.34513 0.07138119 0.10129428 0.056003872 0.056845414 -389.34513 0 229100 -389.34513 -389.34513 0.00022517941 8.1176786e-06 0.0043830512 -0.0037156306 -389.34513 0 229146 -389.34513 -389.34513 0.01383402 0.011011478 0.045412796 -0.014922215 -389.34513 0 Loop time of 0.627131 on 1 procs for 695 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.34317608 -389.345131813 -389.345131813 Force two-norm initial, final = 0.462573 7.1252e-05 Force max component initial, final = 0.37471 5.49813e-05 Final line search alpha, max atom move = 1 5.49813e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5126 | 0.5126 | 0.5126 | 0.0 | 81.74 Neigh | 0.033364 | 0.033364 | 0.033364 | 0.0 | 5.32 Comm | 0.017535 | 0.017535 | 0.017535 | 0.0 | 2.80 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.11 Other | | 0.0628 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 Neighbor list builds = 91 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 : 229146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229146 -389.36191 -389.36191 -155.66885 -120.17098 -48.818147 -298.01743 -389.36191 0 229200 -389.36348 -389.36348 -1.311536 6.3258005 -17.915213 7.6548042 -389.36348 0 229300 -389.36365 -389.36365 0.42442006 -0.60985679 1.6709305 0.21218647 -389.36365 0 229400 -389.36366 -389.36366 0.28728156 0.13906528 0.039609527 0.68316987 -389.36366 0 229500 -389.36366 -389.36366 -0.087918231 -0.071813767 -0.056510597 -0.13543033 -389.36366 0 229600 -389.36366 -389.36366 0.0027761038 0.00023022504 -0.0014495551 0.0095476414 -389.36366 0 229620 -389.36366 -389.36366 0.012108372 0.01091572 0.015954114 0.0094552828 -389.36366 0 Loop time of 0.361869 on 1 procs for 474 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 = -389.361910667 -389.363655833 -389.363655833 Force two-norm initial, final = 0.401587 4.22577e-05 Force max component initial, final = 0.36089 1.9309e-05 Final line search alpha, max atom move = 1 1.9309e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26604 | 0.26604 | 0.26604 | 0.0 | 73.52 Neigh | 0.034099 | 0.034099 | 0.034099 | 0.0 | 9.42 Comm | 0.013056 | 0.013056 | 0.013056 | 0.0 | 3.61 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.12 Other | | 0.04815 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14528 ave 14528 max 14528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14528 Ave neighs/atom = 125.241 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 : 229620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229620 -389.37913 -389.37913 -134.80049 -73.043876 -39.667995 -291.68961 -389.37913 0 229700 -389.38072 -389.38072 1.7372513 2.2031992 -3.2700628 6.2786174 -389.38072 0 229800 -389.38075 -389.38075 -0.35411318 -1.649783 -0.024838895 0.61228232 -389.38075 0 229900 -389.38075 -389.38075 -0.04913911 -0.054954295 -0.12163867 0.029175635 -389.38075 0 230000 -389.38075 -389.38075 -0.0033557861 -0.003840795 -0.0037491968 -0.0024773664 -389.38075 0 230062 -389.38075 -389.38075 -2.7439564e-05 0.0010938994 -0.0010093817 -0.00016683634 -389.38075 0 Loop time of 0.516342 on 1 procs for 442 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 = -389.379125701 -389.380754572 -389.380754572 Force two-norm initial, final = 0.376344 1.8195e-06 Force max component initial, final = 0.353083 1.32351e-06 Final line search alpha, max atom move = 1 1.32351e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41317 | 0.41317 | 0.41317 | 0.0 | 80.02 Neigh | 0.018439 | 0.018439 | 0.018439 | 0.0 | 3.57 Comm | 0.024094 | 0.024094 | 0.024094 | 0.0 | 4.67 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.09 Other | | 0.06009 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230062 -389.39296 -389.39296 -149.34722 -97.92431 -48.129582 -301.98777 -389.39296 0 230100 -389.3945 -389.3945 16.877208 15.93054 18.258087 16.442999 -389.3945 0 230200 -389.39478 -389.39478 0.54374903 0.50993027 0.61288937 0.50842746 -389.39478 0 230300 -389.39478 -389.39478 0.37369995 0.33311653 0.42953147 0.35845185 -389.39478 0 230400 -389.39478 -389.39478 0.097667701 0.53791372 -1.015231 0.77032034 -389.39478 0 230500 -389.39478 -389.39478 0.0016929178 0.0022873391 0.001377652 0.0014137624 -389.39478 0 230532 -389.39478 -389.39478 0.0012212763 -0.0019620488 0.0047066348 0.00091924292 -389.39478 0 Loop time of 0.713481 on 1 procs for 470 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 = -389.392961266 -389.394776862 -389.394776862 Force two-norm initial, final = 0.399135 6.35267e-06 Force max component initial, final = 0.365424 5.69263e-06 Final line search alpha, max atom move = 1 5.69263e-06 Iterations, force evaluations = 470 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55466 | 0.55466 | 0.55466 | 0.0 | 77.74 Neigh | 0.04721 | 0.04721 | 0.04721 | 0.0 | 6.62 Comm | 0.02092 | 0.02092 | 0.02092 | 0.0 | 2.93 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.07 Other | | 0.0901 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 230532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230532 -389.40628 -389.40628 -229.86441 -238.8938 -97.516798 -353.18263 -389.40628 0 230600 -389.40886 -389.40886 -3.8887059 -10.069522 -15.283657 13.687061 -389.40886 0 230700 -389.40894 -389.40894 -0.2895089 -0.79733832 0.31968543 -0.3908738 -389.40894 0 230800 -389.40894 -389.40894 0.26760693 0.018733542 0.56490214 0.21918511 -389.40894 0 230900 -389.40894 -389.40894 -0.013777088 -0.026494389 0.024173765 -0.039010639 -389.40894 0 231000 -389.40894 -389.40894 -0.029543702 -0.033647112 -0.024837134 -0.03014686 -389.40894 0 231082 -389.40894 -389.40894 -0.0035193967 -0.0034665426 -0.0037474733 -0.0033441742 -389.40894 0 Loop time of 0.521584 on 1 procs for 550 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.406284599 -389.40894105 -389.40894105 Force two-norm initial, final = 0.541117 7.38769e-06 Force max component initial, final = 0.427221 4.53017e-06 Final line search alpha, max atom move = 1 4.53017e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38076 | 0.38076 | 0.38076 | 0.0 | 73.00 Neigh | 0.045514 | 0.045514 | 0.045514 | 0.0 | 8.73 Comm | 0.016328 | 0.016328 | 0.016328 | 0.0 | 3.13 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.12 Other | | 0.07828 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 231082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231082 -389.42312 -389.42312 -284.00794 -258.37588 -95.918483 -497.72945 -389.42312 0 231100 -389.42599 -389.42599 -37.828868 -58.093757 -64.803206 9.4103582 -389.42599 0 231200 -389.4284 -389.4284 -18.695984 -12.057146 -11.262545 -32.768262 -389.4284 0 231300 -389.42864 -389.42864 -3.1548983 -11.78836 -7.2349056 9.5585706 -389.42864 0 231400 -389.42868 -389.42868 0.060562173 0.43161975 -0.51965809 0.26972486 -389.42868 0 231500 -389.42868 -389.42868 0.036697185 0.038836478 0.033360596 0.037894481 -389.42868 0 231600 -389.42868 -389.42868 -0.00019800858 -0.00064471074 0.0020013425 -0.0019506575 -389.42868 0 231700 -389.42868 -389.42868 -0.0002878696 -0.00039955795 -0.00020423058 -0.00025982027 -389.42868 0 231800 -389.42868 -389.42868 -3.1881456e-07 1.133249e-06 6.8623283e-07 -2.7759255e-06 -389.42868 0 231826 -389.42868 -389.42868 9.5820149e-06 4.6346263e-05 -2.5750033e-05 8.1498148e-06 -389.42868 0 Loop time of 0.761912 on 1 procs for 744 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 = -389.423124388 -389.428680079 -389.428680079 Force two-norm initial, final = 0.69983 6.49704e-08 Force max component initial, final = 0.601773 5.59839e-08 Final line search alpha, max atom move = 1 5.59839e-08 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58245 | 0.58245 | 0.58245 | 0.0 | 76.45 Neigh | 0.071264 | 0.071264 | 0.071264 | 0.0 | 9.35 Comm | 0.023013 | 0.023013 | 0.023013 | 0.0 | 3.02 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.10 Other | | 0.08428 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14509 ave 14509 max 14509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14509 Ave neighs/atom = 125.078 Neighbor list builds = 180 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231826 -389.45192 -389.45192 -329.38147 -214.92283 -93.955549 -679.26603 -389.45192 0 231900 -389.45921 -389.45921 -62.334951 -34.179436 -73.321301 -79.504117 -389.45921 0 232000 -389.45961 -389.45961 20.482025 25.780747 15.236115 20.429213 -389.45961 0 232100 -389.45963 -389.45963 0.95999561 -0.59749422 0.72130927 2.7561718 -389.45963 0 232200 -389.45963 -389.45963 6.5208303 7.7001951 6.747087 5.1152088 -389.45963 0 232300 -389.45963 -389.45963 0.0079839196 -0.00639255 0.026613739 0.0037305701 -389.45963 0 232400 -389.45963 -389.45963 -0.00035436704 -0.0011421852 -0.00061534585 0.00069442996 -389.45963 0 232407 -389.45963 -389.45963 0.00019096743 0.00019172665 0.00087636947 -0.00049519383 -389.45963 0 Loop time of 0.55174 on 1 procs for 581 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.45192483 -389.459629867 -389.459629867 Force two-norm initial, final = 0.880565 2.31084e-06 Force max component initial, final = 0.820573 1.05741e-06 Final line search alpha, max atom move = 1 1.05741e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41368 | 0.41368 | 0.41368 | 0.0 | 74.98 Neigh | 0.072945 | 0.072945 | 0.072945 | 0.0 | 13.22 Comm | 0.016992 | 0.016992 | 0.016992 | 0.0 | 3.08 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.10 Other | | 0.04741 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14591 ave 14591 max 14591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14591 Ave neighs/atom = 125.784 Neighbor list builds = 114 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 : 232407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232407 -389.48867 -389.48867 -270.78259 -133.70868 -109.17837 -569.46072 -389.48867 0 232500 -389.49298 -389.49298 -0.00046916305 3.3971539 -4.7171823 1.3186209 -389.49298 0 232600 -389.49306 -389.49306 0.10599056 -0.43669091 0.29328167 0.46138094 -389.49306 0 232700 -389.49306 -389.49306 0.12356377 0.2445396 -0.016618332 0.14277003 -389.49306 0 232800 -389.49306 -389.49306 0.00066163939 -0.0035977595 0.0020565817 0.003526096 -389.49306 0 232900 -389.49306 -389.49306 0.00011606912 0.0001247408 5.8081307e-05 0.00016538527 -389.49306 0 233000 -389.49306 -389.49306 -2.0818069e-07 -1.3846994e-06 5.6721679e-06 -4.9120105e-06 -389.49306 0 233001 -389.49306 -389.49306 -1.8584402e-07 -1.6909221e-07 -6.5346114e-07 2.6502129e-07 -389.49306 0 Loop time of 0.431175 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 = -389.488666697 -389.493060354 -389.493060354 Force two-norm initial, final = 0.730771 2.81656e-09 Force max component initial, final = 0.687342 7.88209e-10 Final line search alpha, max atom move = 1 7.88209e-10 Iterations, force evaluations = 594 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33426 | 0.33426 | 0.33426 | 0.0 | 77.52 Neigh | 0.03468 | 0.03468 | 0.03468 | 0.0 | 8.04 Comm | 0.016032 | 0.016032 | 0.016032 | 0.0 | 3.72 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.13 Other | | 0.04552 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14614 ave 14614 max 14614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14614 Ave neighs/atom = 125.983 Neighbor list builds = 93 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 : 233001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233001 -389.51781 -389.51781 -248.85852 -152.20478 -153.53045 -440.84032 -389.51781 0 233100 -389.52033 -389.52033 -4.9884522 -4.4617007 -9.5851455 -0.91851029 -389.52033 0 233200 -389.52037 -389.52037 -1.2006546 -1.3538073 -1.0157121 -1.2324446 -389.52037 0 233300 -389.52038 -389.52038 0.0070106408 0.020473198 -0.0066540904 0.0072128144 -389.52038 0 233400 -389.52038 -389.52038 -0.0065612179 -0.0055610821 0.0015683722 -0.015690944 -389.52038 0 233500 -389.52038 -389.52038 -6.5431848e-07 4.1692511e-06 -7.578435e-07 -5.374363e-06 -389.52038 0 233571 -389.52038 -389.52038 4.7932419e-07 -1.16738e-05 3.0144835e-06 1.0097289e-05 -389.52038 0 Loop time of 0.433249 on 1 procs for 570 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 = -389.517806817 -389.520375288 -389.520375288 Force two-norm initial, final = 0.603284 1.90221e-08 Force max component initial, final = 0.531807 1.4075e-08 Final line search alpha, max atom move = 1 1.4075e-08 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34676 | 0.34676 | 0.34676 | 0.0 | 80.04 Neigh | 0.022905 | 0.022905 | 0.022905 | 0.0 | 5.29 Comm | 0.015495 | 0.015495 | 0.015495 | 0.0 | 3.58 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.13 Other | | 0.04742 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233571 -389.53757 -389.53757 -233.63603 -194.26341 -193.00538 -313.6393 -389.53757 0 233600 -389.53867 -389.53867 8.1822053 4.2999539 5.2650264 14.981636 -389.53867 0 233700 -389.53885 -389.53885 -0.42084574 -0.081276906 -0.77512495 -0.40613536 -389.53885 0 233800 -389.53885 -389.53885 -0.054317784 -0.041290894 -0.074308417 -0.04735404 -389.53885 0 233893 -389.53885 -389.53885 0.0054155885 0.0063575021 0.0069960642 0.0028931993 -389.53885 0 Loop time of 0.412886 on 1 procs for 322 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 = -389.537567022 -389.538849154 -389.538849154 Force two-norm initial, final = 0.509453 2.21705e-05 Force max component initial, final = 0.378193 8.43366e-06 Final line search alpha, max atom move = 1 8.43366e-06 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30283 | 0.30283 | 0.30283 | 0.0 | 73.35 Neigh | 0.052197 | 0.052197 | 0.052197 | 0.0 | 12.64 Comm | 0.010187 | 0.010187 | 0.010187 | 0.0 | 2.47 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.10 Other | | 0.0472 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 87 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233893 -389.54534 -389.54534 -150.40124 -150.812 -153.65904 -146.73268 -389.54534 0 233900 -389.5455 -389.5455 4.8843306 5.6208064 0.27879113 8.7533942 -389.5455 0 234000 -389.5456 -389.5456 -1.4509282 -2.5052161 -1.1046169 -0.74295154 -389.5456 0 234100 -389.5456 -389.5456 0.11202197 0.23889849 -0.28273457 0.37990199 -389.5456 0 234200 -389.5456 -389.5456 0.18800829 0.25696654 0.08399243 0.22306589 -389.5456 0 234300 -389.5456 -389.5456 -0.010743387 -0.012234978 -0.0086665406 -0.011328642 -389.5456 0 234400 -389.5456 -389.5456 -8.1096486e-05 -6.0066871e-05 -0.00030766581 0.00012444322 -389.5456 0 234487 -389.5456 -389.5456 2.159403e-06 4.4778894e-06 6.7666023e-07 1.3236594e-06 -389.5456 0 Loop time of 0.426451 on 1 procs for 594 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 = -389.545340494 -389.545598987 -389.545598987 Force two-norm initial, final = 0.31647 8.48371e-09 Force max component initial, final = 0.185218 5.39671e-09 Final line search alpha, max atom move = 1 5.39671e-09 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34986 | 0.34986 | 0.34986 | 0.0 | 82.04 Neigh | 0.015355 | 0.015355 | 0.015355 | 0.0 | 3.60 Comm | 0.014651 | 0.014651 | 0.014651 | 0.0 | 3.44 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.13 Other | | 0.04594 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 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 : 234487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234487 -389.53902 -389.53902 -54.001165 -85.962435 -96.083236 20.042175 -389.53902 0 234500 -389.53904 -389.53904 0.59579028 0.41166574 0.30343429 1.0722708 -389.53904 0 234600 -389.53904 -389.53904 0.00035569503 0.0040815161 -0.00012835958 -0.0028860714 -389.53904 0 234638 -389.53904 -389.53904 4.5753819e-05 0.00021967452 0.00017618393 -0.00025859699 -389.53904 0 Loop time of 0.222123 on 1 procs for 151 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.539017496 -389.539040694 -389.539040694 Force two-norm initial, final = 0.15769 3.63534e-06 Force max component initial, final = 0.115793 7.79774e-07 Final line search alpha, max atom move = 1 7.79774e-07 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19083 | 0.19083 | 0.19083 | 0.0 | 85.91 Neigh | 0.014819 | 0.014819 | 0.014819 | 0.0 | 6.67 Comm | 0.0039089 | 0.0039089 | 0.0039089 | 0.0 | 1.76 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.07 Other | | 0.01236 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14619 ave 14619 max 14619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14619 Ave neighs/atom = 126.026 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 : 234638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234638 -389.52017 -389.52017 33.335354 -15.606231 -46.420867 162.03316 -389.52017 0 234700 -389.52055 -389.52055 -2.2105752 -11.730979 -3.0795447 8.1787978 -389.52055 0 234800 -389.52056 -389.52056 -3.5283112 -3.6002635 -0.83098642 -6.1536837 -389.52056 0 234900 -389.52056 -389.52056 -0.48170899 -0.41074574 -0.7182693 -0.31611192 -389.52056 0 235000 -389.52056 -389.52056 0.067364666 0.043044786 0.18893276 -0.029883547 -389.52056 0 235055 -389.52056 -389.52056 -0.0071334446 -0.0076414323 -0.0073204497 -0.0064384518 -389.52056 0 Loop time of 0.44944 on 1 procs for 417 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.520170985 -389.520560531 -389.520560531 Force two-norm initial, final = 0.211249 1.84393e-05 Force max component initial, final = 0.195258 9.20946e-06 Final line search alpha, max atom move = 1 9.20946e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33561 | 0.33561 | 0.33561 | 0.0 | 74.67 Neigh | 0.050012 | 0.050012 | 0.050012 | 0.0 | 11.13 Comm | 0.012115 | 0.012115 | 0.012115 | 0.0 | 2.70 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.11 Other | | 0.05111 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14617 ave 14617 max 14617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14617 Ave neighs/atom = 126.009 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 : 235055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235055 -389.49186 -389.49186 215.2159 80.418436 220.58308 344.6462 -389.49186 0 235100 -389.49328 -389.49328 8.9683577 11.792822 5.8251454 9.2871059 -389.49328 0 235200 -389.4934 -389.4934 0.21168043 0.33133172 0.30823066 -0.0045210925 -389.4934 0 235300 -389.4934 -389.4934 -0.033052454 -0.013250041 -0.038784306 -0.047123016 -389.4934 0 235400 -389.4934 -389.4934 -0.07742511 -0.03016985 -0.12621043 -0.075895048 -389.4934 0 235500 -389.4934 -389.4934 0.00012954751 0.00042551009 5.3477786e-05 -9.034535e-05 -389.4934 0 235600 -389.4934 -389.4934 -1.7952562e-05 -1.6240632e-05 -2.312061e-05 -1.4496444e-05 -389.4934 0 235700 -389.4934 -389.4934 1.4018549e-07 -6.2300367e-08 2.4235141e-07 2.4050544e-07 -389.4934 0 235791 -389.4934 -389.4934 1.5728538e-08 1.7422231e-08 1.5092544e-08 1.467084e-08 -389.4934 0 Loop time of 0.571078 on 1 procs for 736 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 = -389.491858312 -389.493396238 -389.493396238 Force two-norm initial, final = 0.513172 3.6176e-11 Force max component initial, final = 0.415343 2.10059e-11 Final line search alpha, max atom move = 1 2.10059e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46676 | 0.46676 | 0.46676 | 0.0 | 81.73 Neigh | 0.018003 | 0.018003 | 0.018003 | 0.0 | 3.15 Comm | 0.020034 | 0.020034 | 0.020034 | 0.0 | 3.51 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.14 Other | | 0.06535 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14617 ave 14617 max 14617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14617 Ave neighs/atom = 126.009 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 : 235791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235791 -389.4643 -389.4643 114.8244 84.484552 -29.417269 289.40592 -389.4643 0 235800 -389.46509 -389.46509 -6.6464115 -28.743448 36.719872 -27.915659 -389.46509 0 235900 -389.46551 -389.46551 -4.2824094 -0.25805887 -15.255139 2.6659695 -389.46551 0 236000 -389.46552 -389.46552 0.010705269 0.044649344 0.0006827127 -0.01321625 -389.46552 0 236100 -389.46552 -389.46552 -0.00027125131 -0.0021456362 0.00045252119 0.00087936111 -389.46552 0 236133 -389.46552 -389.46552 -3.4710265e-05 -0.00014105707 -0.00012020033 0.0001571266 -389.46552 0 Loop time of 0.261509 on 1 procs for 342 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 = -389.464302322 -389.465524351 -389.465524351 Force two-norm initial, final = 0.376888 9.76077e-07 Force max component initial, final = 0.348888 1.89393e-07 Final line search alpha, max atom move = 1 1.89393e-07 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19823 | 0.19823 | 0.19823 | 0.0 | 75.80 Neigh | 0.025817 | 0.025817 | 0.025817 | 0.0 | 9.87 Comm | 0.0099382 | 0.0099382 | 0.0099382 | 0.0 | 3.80 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.04 Modify | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.13 Other | | 0.02708 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 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 : 236133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236133 -389.43559 -389.43559 197.12927 216.59047 7.3834384 367.41388 -389.43559 0 236200 -389.43749 -389.43749 24.052262 36.088677 7.9813779 28.08673 -389.43749 0 236300 -389.43756 -389.43756 -1.0965036 -1.5062531 -0.76029547 -1.0229622 -389.43756 0 236400 -389.43756 -389.43756 0.28159057 0.38515754 0.65379276 -0.19417857 -389.43756 0 236500 -389.43756 -389.43756 -0.17852653 0.32203007 -1.4648704 0.6072607 -389.43756 0 236600 -389.43756 -389.43756 -0.056064493 -0.10110964 -0.034335901 -0.032747938 -389.43756 0 236700 -389.43756 -389.43756 -0.01144036 -0.00095783938 -0.027939968 -0.0054232715 -389.43756 0 236800 -389.43756 -389.43756 -0.0092987869 0.0065334564 -0.038957677 0.0045278598 -389.43756 0 236900 -389.43756 -389.43756 -0.0054566674 -0.0044021049 -0.0072270634 -0.0047408338 -389.43756 0 236919 -389.43756 -389.43756 -0.013865018 -0.010806048 -0.010081036 -0.02070797 -389.43756 0 Loop time of 0.783037 on 1 procs for 786 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435585858 -389.437563566 -389.437563566 Force two-norm initial, final = 0.526608 3.07232e-05 Force max component initial, final = 0.443026 2.49677e-05 Final line search alpha, max atom move = 1 2.49677e-05 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62925 | 0.62925 | 0.62925 | 0.0 | 80.36 Neigh | 0.042894 | 0.042894 | 0.042894 | 0.0 | 5.48 Comm | 0.019204 | 0.019204 | 0.019204 | 0.0 | 2.45 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.09 Other | | 0.09082 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 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 : 236919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236919 -389.41318 -389.41318 270.96689 347.55209 35.08781 430.26078 -389.41318 0 237000 -389.41584 -389.41584 -2.1856607 -0.90579015 -4.9588786 -0.69231336 -389.41584 0 237100 -389.41592 -389.41592 -1.6021911 -1.1893498 -2.2392151 -1.3780085 -389.41592 0 237200 -389.41592 -389.41592 0.035522472 0.075438589 0.020970968 0.010157859 -389.41592 0 237300 -389.41592 -389.41592 -0.11527013 -0.18146234 -0.081272235 -0.083075824 -389.41592 0 237400 -389.41592 -389.41592 0.0067133119 -0.010211896 0.050909753 -0.020557921 -389.41592 0 237500 -389.41592 -389.41592 0.0092337336 0.042037762 -0.012833187 -0.001503374 -389.41592 0 237600 -389.41592 -389.41592 0.027209675 0.030488722 0.022801323 0.02833898 -389.41592 0 237632 -389.41592 -389.41592 -0.00021368629 -0.00097734872 0.00067549057 -0.00033920071 -389.41592 0 Loop time of 0.513995 on 1 procs for 713 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 = -389.413183483 -389.415917688 -389.415917688 Force two-norm initial, final = 0.67954 5.82646e-06 Force max component initial, final = 0.519 2.03792e-06 Final line search alpha, max atom move = 1 2.03792e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40739 | 0.40739 | 0.40739 | 0.0 | 79.26 Neigh | 0.031756 | 0.031756 | 0.031756 | 0.0 | 6.18 Comm | 0.018708 | 0.018708 | 0.018708 | 0.0 | 3.64 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.03 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.14 Other | | 0.0553 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 86 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 : 237632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237632 -389.40055 -389.40055 255.51169 301.48913 25.446748 439.59917 -389.40055 0 237700 -389.40313 -389.40313 -2.9860164 2.8451899 -2.8693797 -8.9338593 -389.40313 0 237800 -389.40328 -389.40328 0.56557701 1.6404767 0.83562162 -0.77936725 -389.40328 0 237900 -389.40328 -389.40328 0.29480038 0.49595838 0.019206625 0.36923614 -389.40328 0 238000 -389.40328 -389.40328 0.24593723 0.41001334 0.054426807 0.27337154 -389.40328 0 238100 -389.40328 -389.40328 0.2196534 -0.060007482 0.27421761 0.44475008 -389.40328 0 238200 -389.40328 -389.40328 0.097447415 -0.042697769 0.18448268 0.15055733 -389.40328 0 238300 -389.40328 -389.40328 0.29768653 0.21788165 0.095074417 0.58010351 -389.40328 0 238400 -389.40328 -389.40328 0.40305758 0.30583774 0.41373928 0.48959571 -389.40328 0 238500 -389.40328 -389.40328 0.067799123 0.10352187 0.068160565 0.031714937 -389.40328 0 238600 -389.40328 -389.40328 0.0034620985 0.024973414 0.012861152 -0.02744827 -389.40328 0 238661 -389.40328 -389.40328 -0.0036469729 -0.013523546 0.0039279618 -0.001345335 -389.40328 0 Loop time of 1.228 on 1 procs for 1029 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 = -389.400554648 -389.403282323 -389.403282323 Force two-norm initial, final = 0.652824 2.36267e-05 Force max component initial, final = 0.530547 1.63278e-05 Final line search alpha, max atom move = 1 1.63278e-05 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0482 | 1.0482 | 1.0482 | 0.0 | 85.36 Neigh | 0.036482 | 0.036482 | 0.036482 | 0.0 | 2.97 Comm | 0.038268 | 0.038268 | 0.038268 | 0.0 | 3.12 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.08 Other | | 0.1038 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14554 ave 14554 max 14554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14554 Ave neighs/atom = 125.466 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 : 238661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238661 -389.39568 -389.39568 264.67886 309.84646 23.241128 460.94899 -389.39568 0 238700 -389.39802 -389.39802 50.255839 126.15078 51.063175 -26.44644 -389.39802 0 238800 -389.3987 -389.3987 -0.21103298 0.020539549 -0.1703331 -0.4833054 -389.3987 0 238900 -389.39871 -389.39871 -0.040458255 -0.39551503 0.12085272 0.15328754 -389.39871 0 239000 -389.39871 -389.39871 -0.14170193 -0.55433726 0.25816095 -0.12892949 -389.39871 0 239100 -389.39871 -389.39871 -0.043618297 -0.025008258 -0.046492599 -0.059354034 -389.39871 0 239200 -389.39871 -389.39871 -0.0027436266 -0.0017645687 -0.0071252859 0.00065897493 -389.39871 0 239300 -389.39871 -389.39871 -0.00028075213 0.00019398866 -0.00011754323 -0.00091870181 -389.39871 0 239347 -389.39871 -389.39871 0.0027473061 0.003180341 0.0028005413 0.0022610358 -389.39871 0 Loop time of 0.939797 on 1 procs for 686 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 = -389.395681909 -389.398707559 -389.398707559 Force two-norm initial, final = 0.678038 6.4369e-06 Force max component initial, final = 0.556626 3.84235e-06 Final line search alpha, max atom move = 1 3.84235e-06 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70431 | 0.70431 | 0.70431 | 0.0 | 74.94 Neigh | 0.057154 | 0.057154 | 0.057154 | 0.0 | 6.08 Comm | 0.048986 | 0.048986 | 0.048986 | 0.0 | 5.21 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.07 Other | | 0.1286 | | | 13.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14496 ave 14496 max 14496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14496 Ave neighs/atom = 124.966 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 : 239347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239347 -389.40055 -389.40055 239.16684 278.35715 24.933484 414.20988 -389.40055 0 239400 -389.40243 -389.40243 -33.557027 -28.967326 -57.185087 -14.518667 -389.40243 0 239500 -389.40264 -389.40264 3.2225023 2.1049736 4.0388723 3.523661 -389.40264 0 239600 -389.40264 -389.40264 -0.95024951 0.28257574 -1.6748813 -1.458443 -389.40264 0 239700 -389.40264 -389.40264 0.064642047 0.064777044 0.081100454 0.048048644 -389.40264 0 239800 -389.40264 -389.40264 0.024223879 0.026424516 0.023176985 0.023070136 -389.40264 0 239900 -389.40264 -389.40264 0.052392544 -0.04902641 0.049423369 0.15678067 -389.40264 0 239947 -389.40264 -389.40264 -0.012068184 -0.01063759 -0.0098854588 -0.015681504 -389.40264 0 Loop time of 0.533859 on 1 procs for 600 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 = -389.400550639 -389.40264106 -389.40264106 Force two-norm initial, final = 0.608495 3.17073e-05 Force max component initial, final = 0.500511 1.89454e-05 Final line search alpha, max atom move = 1 1.89454e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42208 | 0.42208 | 0.42208 | 0.0 | 79.06 Neigh | 0.035169 | 0.035169 | 0.035169 | 0.0 | 6.59 Comm | 0.014989 | 0.014989 | 0.014989 | 0.0 | 2.81 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.12 Other | | 0.0609 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 239947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239947 -389.40621 -389.40621 93.966679 39.354522 6.4888035 236.05671 -389.40621 0 240000 -389.40664 -389.40664 19.681675 37.235352 0.96637461 20.843297 -389.40664 0 240100 -389.40672 -389.40672 -0.098562345 0.074597493 -0.046657917 -0.32362661 -389.40672 0 240200 -389.40673 -389.40673 -0.18564599 -0.16839367 -0.46305729 0.074512988 -389.40673 0 240300 -389.40673 -389.40673 0.0032195414 -0.0043213902 0.036602285 -0.022622271 -389.40673 0 240400 -389.40673 -389.40673 0.00041700653 0.00021924737 0.00039656939 0.00063520282 -389.40673 0 240437 -389.40673 -389.40673 -0.0003791864 -0.00047760368 -0.00037429556 -0.00028565996 -389.40673 0 Loop time of 0.700403 on 1 procs for 490 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 = -389.406213565 -389.406725127 -389.406725127 Force two-norm initial, final = 0.291419 8.45672e-07 Force max component initial, final = 0.285387 5.77568e-07 Final line search alpha, max atom move = 1 5.77568e-07 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53559 | 0.53559 | 0.53559 | 0.0 | 76.47 Neigh | 0.074873 | 0.074873 | 0.074873 | 0.0 | 10.69 Comm | 0.02507 | 0.02507 | 0.02507 | 0.0 | 3.58 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.07 Other | | 0.06426 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 240437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240437 -389.40644 -389.40644 76.978014 24.397362 8.4662603 198.07042 -389.40644 0 240500 -389.40676 -389.40676 -0.74258059 -0.55073607 -0.6169668 -1.0600389 -389.40676 0 240600 -389.40678 -389.40678 -1.9648719 -2.6954648 -2.6021188 -0.5970321 -389.40678 0 240700 -389.40678 -389.40678 -1.3470948 -0.98566101 -2.8467788 -0.20884461 -389.40678 0 240800 -389.40679 -389.40679 -0.14599232 0.49167303 0.51024263 -1.4398926 -389.40679 0 240900 -389.40679 -389.40679 -0.050524072 -0.086251778 -0.042564771 -0.022755668 -389.40679 0 241000 -389.40679 -389.40679 0.00019415215 -0.0035552862 0.0022762806 0.001861462 -389.40679 0 241100 -389.40679 -389.40679 9.5214008e-08 1.207149e-05 2.7973884e-06 -1.4583236e-05 -389.40679 0 241200 -389.40679 -389.40679 2.2999027e-07 1.0538064e-07 3.8777429e-07 1.9681587e-07 -389.40679 0 241300 -389.40679 -389.40679 6.2113295e-08 3.8516993e-08 7.1319062e-08 7.6503831e-08 -389.40679 0 241400 -389.40679 -389.40679 4.9366343e-09 9.4889648e-09 3.6646468e-10 4.9544735e-09 -389.40679 0 241500 -389.40679 -389.40679 4.6015923e-08 6.6001883e-08 2.4754203e-08 4.7291684e-08 -389.40679 0 241573 -389.40679 -389.40679 1.6214512e-08 1.7146884e-08 2.6892451e-08 4.6041995e-09 -389.40679 0 Loop time of 1.04345 on 1 procs for 1136 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.406440367 -389.406786432 -389.406786432 Force two-norm initial, final = 0.242759 3.90327e-11 Force max component initial, final = 0.239511 3.25278e-11 Final line search alpha, max atom move = 1 3.25278e-11 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84918 | 0.84918 | 0.84918 | 0.0 | 81.38 Neigh | 0.042422 | 0.042422 | 0.042422 | 0.0 | 4.07 Comm | 0.040946 | 0.040946 | 0.040946 | 0.0 | 3.92 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.10 Other | | 0.1097 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 241573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241573 -389.40273 -389.40273 89.491047 30.688185 19.418743 218.36621 -389.40273 0 241600 -389.40306 -389.40306 36.78319 66.262084 8.0412186 36.046268 -389.40306 0 241700 -389.40316 -389.40316 0.068248151 0.44823987 -0.8748875 0.63139209 -389.40316 0 241800 -389.40316 -389.40316 -0.09993261 -0.098447183 -0.098479959 -0.10287069 -389.40316 0 241900 -389.40316 -389.40316 -0.00012851376 0.00012534776 -0.00022212616 -0.00028876288 -389.40316 0 241920 -389.40316 -389.40316 -7.7743611e-05 1.0067317e-05 -0.00096163663 0.00071833848 -389.40316 0 Loop time of 0.473674 on 1 procs for 347 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.402727323 -389.403158923 -389.403158923 Force two-norm initial, final = 0.268839 1.46187e-06 Force max component initial, final = 0.2641 1.16342e-06 Final line search alpha, max atom move = 1 1.16342e-06 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34462 | 0.34462 | 0.34462 | 0.0 | 72.76 Neigh | 0.040587 | 0.040587 | 0.040587 | 0.0 | 8.57 Comm | 0.038236 | 0.038236 | 0.038236 | 0.0 | 8.07 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.07 Other | | 0.0498 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 241920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241920 -389.39693 -389.39693 43.863387 -81.598938 26.664195 186.5249 -389.39693 0 242000 -389.39722 -389.39722 -1.4614363 -0.84481653 -1.2077392 -2.3317531 -389.39722 0 242100 -389.39723 -389.39723 -0.3459615 0.28347734 -0.35528877 -0.96607308 -389.39723 0 242200 -389.39723 -389.39723 -0.080780556 -0.10755409 0.022771971 -0.15755955 -389.39723 0 242300 -389.39723 -389.39723 -0.44779247 -0.47023157 -0.75602628 -0.11711957 -389.39723 0 242400 -389.39723 -389.39723 0.014341998 0.014169261 0.013585 0.015271732 -389.39723 0 242431 -389.39723 -389.39723 -0.00016564104 -0.00066224875 0.00010690917 5.841647e-05 -389.39723 0 Loop time of 0.410482 on 1 procs for 511 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 = -389.396925034 -389.397227713 -389.397227713 Force two-norm initial, final = 0.249437 4.41378e-06 Force max component initial, final = 0.225639 1.082e-06 Final line search alpha, max atom move = 1 1.082e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32675 | 0.32675 | 0.32675 | 0.0 | 79.60 Neigh | 0.018118 | 0.018118 | 0.018118 | 0.0 | 4.41 Comm | 0.01296 | 0.01296 | 0.01296 | 0.0 | 3.16 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.04 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.13 Other | | 0.05198 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 242431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242431 -389.39343 -389.39343 -55.116785 -261.85209 30.391413 66.110324 -389.39343 0 242500 -389.39362 -389.39362 -0.40775118 -0.38394276 -0.64787371 -0.19143707 -389.39362 0 242600 -389.39363 -389.39363 -0.37812911 -0.93829345 -0.28343475 0.087340867 -389.39363 0 242700 -389.39363 -389.39363 -0.13904144 -0.011252451 -0.3050234 -0.10084849 -389.39363 0 242800 -389.39363 -389.39363 -0.00071115948 0.00077157435 0.0045032694 -0.0074083222 -389.39363 0 242852 -389.39363 -389.39363 -0.0022320027 -0.0027745787 -0.0089862616 0.0050648323 -389.39363 0 Loop time of 0.447642 on 1 procs for 421 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 = -389.393427487 -389.393625506 -389.393625506 Force two-norm initial, final = 0.330797 1.30092e-05 Force max component initial, final = 0.316808 1.08701e-05 Final line search alpha, max atom move = 1 1.08701e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36061 | 0.36061 | 0.36061 | 0.0 | 80.56 Neigh | 0.018546 | 0.018546 | 0.018546 | 0.0 | 4.14 Comm | 0.0094752 | 0.0094752 | 0.0094752 | 0.0 | 2.12 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.08 Other | | 0.05856 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 242852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242852 -389.3937 -389.3937 -77.110125 -236.36947 42.141259 -37.102164 -389.3937 0 242900 -389.39397 -389.39397 -2.8670528 -4.8106617 2.668302 -6.4587987 -389.39397 0 243000 -389.39397 -389.39397 -0.14522203 -0.35484043 -0.064445491 -0.016380165 -389.39397 0 243100 -389.39397 -389.39397 -0.0029792022 -0.0035804977 -0.0029679039 -0.002389205 -389.39397 0 243148 -389.39397 -389.39397 -1.1826702e-05 -0.00013911815 3.5989475e-05 6.7648566e-05 -389.39397 0 Loop time of 0.195467 on 1 procs for 296 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 = -389.393702515 -389.393967921 -389.393967921 Force two-norm initial, final = 0.296961 3.43921e-07 Force max component initial, final = 0.285956 1.68333e-07 Final line search alpha, max atom move = 1 1.68333e-07 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16334 | 0.16334 | 0.16334 | 0.0 | 83.56 Neigh | 0.0041232 | 0.0041232 | 0.0041232 | 0.0 | 2.11 Comm | 0.0065145 | 0.0065145 | 0.0065145 | 0.0 | 3.33 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.03 Modify | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.14 Other | | 0.02116 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 243148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243148 -389.39684 -389.39684 -134.43368 -283.87206 34.553657 -153.98265 -389.39684 0 243200 -389.39745 -389.39745 -0.50149272 1.7028253 1.963191 -5.1704944 -389.39745 0 243300 -389.39747 -389.39747 -0.080245997 -0.12864279 0.020308966 -0.13240417 -389.39747 0 243400 -389.39747 -389.39747 -0.095636398 -0.0015515886 -0.14615344 -0.13920416 -389.39747 0 243500 -389.39747 -389.39747 -0.0074465481 0.040352548 -0.030284359 -0.032407833 -389.39747 0 243581 -389.39747 -389.39747 1.399813e-05 3.3915667e-05 6.7941834e-06 1.2845399e-06 -389.39747 0 Loop time of 0.53616 on 1 procs for 433 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396840305 -389.397465862 -389.397465862 Force two-norm initial, final = 0.397012 4.13012e-07 Force max component initial, final = 0.343378 9.02541e-08 Final line search alpha, max atom move = 1 9.02541e-08 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41495 | 0.41495 | 0.41495 | 0.0 | 77.39 Neigh | 0.012038 | 0.012038 | 0.012038 | 0.0 | 2.25 Comm | 0.0098948 | 0.0098948 | 0.0098948 | 0.0 | 1.85 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.08 Other | | 0.0988 | | | 18.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14513 ave 14513 max 14513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14513 Ave neighs/atom = 125.112 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 : 243581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243581 -389.40577 -389.40577 -165.78998 -317.94519 32.260446 -211.68519 -389.40577 0 243600 -389.40657 -389.40657 -3.5111742 -2.3468138 -3.2745254 -4.9121835 -389.40657 0 243700 -389.40671 -389.40671 -2.0438947 -1.0952869 -1.0705743 -3.965823 -389.40671 0 243800 -389.40671 -389.40671 -0.30314954 -0.25189879 -0.35529226 -0.30225757 -389.40671 0 243900 -389.40671 -389.40671 -0.11635613 -0.070939182 -0.10244999 -0.17567921 -389.40671 0 244000 -389.40671 -389.40671 0.020550946 0.08586645 0.024590322 -0.048803934 -389.40671 0 244100 -389.40671 -389.40671 0.0085903075 0.009758379 0.017384115 -0.001371571 -389.40671 0 244113 -389.40671 -389.40671 -0.01254069 -0.016926261 -0.0094631423 -0.011232668 -389.40671 0 Loop time of 0.562546 on 1 procs for 532 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 = -389.405770001 -389.406708993 -389.406708993 Force two-norm initial, final = 0.46841 2.7792e-05 Force max component initial, final = 0.384501 2.04705e-05 Final line search alpha, max atom move = 1 2.04705e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45775 | 0.45775 | 0.45775 | 0.0 | 81.37 Neigh | 0.031 | 0.031 | 0.031 | 0.0 | 5.51 Comm | 0.036518 | 0.036518 | 0.036518 | 0.0 | 6.49 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.09 Other | | 0.03668 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14521 ave 14521 max 14521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14521 Ave neighs/atom = 125.181 Neighbor list builds = 47 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 : 244113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244113 -389.41962 -389.41962 -98.796748 -191.84238 66.241181 -170.78905 -389.41962 0 244200 -389.42022 -389.42022 -2.9836432 -1.2824496 -4.7905937 -2.8778864 -389.42022 0 244300 -389.42023 -389.42023 0.03262745 1.1609226 0.65152563 -1.7145658 -389.42023 0 244400 -389.42023 -389.42023 -0.065544239 -0.051306696 -0.070380843 -0.074945178 -389.42023 0 244500 -389.42023 -389.42023 -0.0011897918 -0.0018080526 -0.0019045789 0.00014325602 -389.42023 0 244600 -389.42023 -389.42023 -4.9434628e-07 -5.7394227e-07 -3.7872535e-07 -5.3037123e-07 -389.42023 0 244642 -389.42023 -389.42023 4.5797362e-09 1.0168858e-08 -1.005373e-08 1.3624081e-08 -389.42023 0 Loop time of 0.343771 on 1 procs for 529 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 = -389.419620461 -389.420226106 -389.420226106 Force two-norm initial, final = 0.325074 3.95902e-11 Force max component initial, final = 0.231932 1.64713e-11 Final line search alpha, max atom move = 1 1.64713e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28261 | 0.28261 | 0.28261 | 0.0 | 82.21 Neigh | 0.01216 | 0.01216 | 0.01216 | 0.0 | 3.54 Comm | 0.01201 | 0.01201 | 0.01201 | 0.0 | 3.49 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.14 Other | | 0.03642 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14521 ave 14521 max 14521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14521 Ave neighs/atom = 125.181 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 : 244642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244642 -389.43416 -389.43416 -16.11615 -59.31492 109.33933 -98.372855 -389.43416 0 244700 -389.43437 -389.43437 -0.85453113 7.560083 -3.9403853 -6.1832911 -389.43437 0 244800 -389.43438 -389.43438 0.056659858 0.054401331 0.022214112 0.093364133 -389.43438 0 244900 -389.43438 -389.43438 0.060184227 0.0031788299 0.084311908 0.093061944 -389.43438 0 245000 -389.43438 -389.43438 0.016382098 0.031026337 0.00481644 0.013303517 -389.43438 0 245100 -389.43438 -389.43438 0.016871117 0.018142827 0.018735767 0.013734756 -389.43438 0 245200 -389.43438 -389.43438 -0.0013458931 -0.00045958032 -0.0014470748 -0.0021310241 -389.43438 0 245204 -389.43438 -389.43438 -3.7002759e-05 0.00016887743 -0.0010903689 0.00081048316 -389.43438 0 Loop time of 0.354171 on 1 procs for 562 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 = -389.434162126 -389.434384808 -389.434384808 Force two-norm initial, final = 0.194245 2.54445e-06 Force max component initial, final = 0.132161 1.31761e-06 Final line search alpha, max atom move = 1 1.31761e-06 Iterations, force evaluations = 562 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29534 | 0.29534 | 0.29534 | 0.0 | 83.39 Neigh | 0.0085053 | 0.0085053 | 0.0085053 | 0.0 | 2.40 Comm | 0.01203 | 0.01203 | 0.01203 | 0.0 | 3.40 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.03 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.14 Other | | 0.03769 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 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 : 245204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245204 -389.44657 -389.44657 56.480379 40.078998 146.2278 -16.865658 -389.44657 0 245300 -389.4466 -389.4466 0.0013623647 -0.0042584804 0.0032076312 0.0051379432 -389.4466 0 245400 -389.4466 -389.4466 0.00018704359 0.0002813302 0.0001977561 8.2044481e-05 -389.4466 0 245500 -389.4466 -389.4466 0.0001559744 0.00018195715 0.00016000489 0.00012596116 -389.4466 0 245556 -389.4466 -389.4466 4.9174439e-07 -5.4798432e-08 1.0140942e-06 5.1593735e-07 -389.4466 0 Loop time of 0.319206 on 1 procs for 352 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 = -389.446572222 -389.446596855 -389.446596855 Force two-norm initial, final = 0.184525 4.43471e-09 Force max component initial, final = 0.176736 1.22553e-09 Final line search alpha, max atom move = 1 1.22553e-09 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25408 | 0.25408 | 0.25408 | 0.0 | 79.60 Neigh | 0.002789 | 0.002789 | 0.002789 | 0.0 | 0.87 Comm | 0.022693 | 0.022693 | 0.022693 | 0.0 | 7.11 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.10 Other | | 0.03929 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 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 : 245556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245556 -389.45546 -389.45546 87.122072 85.175683 150.34903 25.841509 -389.45546 0 245600 -389.4555 -389.4555 -2.5938462 -3.8337314 -3.0535449 -0.89426232 -389.4555 0 245700 -389.4555 -389.4555 -0.59102041 -0.87305247 -0.87165329 -0.028355468 -389.4555 0 245800 -389.4555 -389.4555 -0.47835891 0.1148352 -0.71311952 -0.8367924 -389.4555 0 245900 -389.4555 -389.4555 -0.24439312 -0.19728446 -0.046832993 -0.48906191 -389.4555 0 246000 -389.4555 -389.4555 -0.00057673436 0.0001701476 -0.0025067196 0.0006063689 -389.4555 0 246091 -389.4555 -389.4555 6.1043053e-07 8.385758e-07 4.6399912e-07 5.2871667e-07 -389.4555 0 Loop time of 0.415864 on 1 procs for 535 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 = -389.455459552 -389.455497448 -389.455497448 Force two-norm initial, final = 0.211513 4.3683e-09 Force max component initial, final = 0.181728 1.0137e-09 Final line search alpha, max atom move = 1 1.0137e-09 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36463 | 0.36463 | 0.36463 | 0.0 | 87.68 Neigh | 0.0035729 | 0.0035729 | 0.0035729 | 0.0 | 0.86 Comm | 0.011118 | 0.011118 | 0.011118 | 0.0 | 2.67 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.11 Other | | 0.03598 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 246091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246091 -389.45967 -389.45967 26.179771 36.442044 85.680725 -43.583456 -389.45967 0 246100 -389.45971 -389.45971 -1.1320177 -1.3328538 -1.481632 -0.58156734 -389.45971 0 246200 -389.45971 -389.45971 0.028356792 0.045507041 0.010608915 0.028954421 -389.45971 0 246300 -389.45971 -389.45971 0.011112097 0.016349318 -0.018288332 0.035275304 -389.45971 0 246400 -389.45971 -389.45971 0.0027853844 0.0027388513 0.0026070544 0.0030102477 -389.45971 0 246488 -389.45971 -389.45971 3.2068354e-05 -0.00010072168 1.5995778e-05 0.00018093097 -389.45971 0 Loop time of 0.243588 on 1 procs for 397 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 = -389.459674132 -389.459712855 -389.459712855 Force two-norm initial, final = 0.125343 4.77314e-07 Force max component initial, final = 0.103576 2.18751e-07 Final line search alpha, max atom move = 1 2.18751e-07 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20438 | 0.20438 | 0.20438 | 0.0 | 83.90 Neigh | 0.0056033 | 0.0056033 | 0.0056033 | 0.0 | 2.30 Comm | 0.0081291 | 0.0081291 | 0.0081291 | 0.0 | 3.34 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.03 Modify | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.13 Other | | 0.02509 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 246488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246488 -389.45747 -389.45747 -31.255918 -7.9657835 31.086788 -116.88876 -389.45747 0 246500 -389.45756 -389.45756 3.6727596 2.592011 7.0917321 1.3345358 -389.45756 0 246600 -389.45761 -389.45761 -0.52299903 -0.23880799 -1.4631997 0.13301063 -389.45761 0 246700 -389.45761 -389.45761 0.34233267 0.36567503 0.31848059 0.34284239 -389.45761 0 246800 -389.45761 -389.45761 0.016901154 0.071968581 -0.037336842 0.016071724 -389.45761 0 246900 -389.45761 -389.45761 -0.024435516 -0.083615234 0.017139008 -0.0068303217 -389.45761 0 246926 -389.45761 -389.45761 0.016304658 0.018274616 0.0031156226 0.027523736 -389.45761 0 Loop time of 0.458401 on 1 procs for 438 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.457470632 -389.457613114 -389.457613114 Force two-norm initial, final = 0.148786 4.12261e-05 Force max component initial, final = 0.141305 3.32783e-05 Final line search alpha, max atom move = 1 3.32783e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38951 | 0.38951 | 0.38951 | 0.0 | 84.97 Neigh | 0.014333 | 0.014333 | 0.014333 | 0.0 | 3.13 Comm | 0.010378 | 0.010378 | 0.010378 | 0.0 | 2.26 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.09 Other | | 0.04369 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14512 ave 14512 max 14512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14512 Ave neighs/atom = 125.103 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 : 246926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246926 -389.44905 -389.44905 -11.239927 20.571559 32.583095 -86.874434 -389.44905 0 247000 -389.44925 -389.44925 -0.86850353 -0.18204394 -1.9211259 -0.50234073 -389.44925 0 247100 -389.44925 -389.44925 -0.10592122 -0.083745779 -0.13300391 -0.10101399 -389.44925 0 247200 -389.44925 -389.44925 -0.3145247 -0.60147153 -0.29044137 -0.051661189 -389.44925 0 247300 -389.44925 -389.44925 0.057348428 0.049503004 0.030928201 0.091614077 -389.44925 0 247400 -389.44925 -389.44925 0.014522854 0.039506958 -0.0092278991 0.013289504 -389.44925 0 247427 -389.44925 -389.44925 -0.024793043 -0.046658061 -0.023305177 -0.0044158915 -389.44925 0 Loop time of 0.578074 on 1 procs for 501 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.44905414 -389.449254473 -389.449254473 Force two-norm initial, final = 0.123293 6.38198e-05 Force max component initial, final = 0.105011 5.63942e-05 Final line search alpha, max atom move = 1 5.63942e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48152 | 0.48152 | 0.48152 | 0.0 | 83.30 Neigh | 0.007091 | 0.007091 | 0.007091 | 0.0 | 1.23 Comm | 0.023157 | 0.023157 | 0.023157 | 0.0 | 4.01 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.08 Other | | 0.06576 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14512 ave 14512 max 14512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14512 Ave neighs/atom = 125.103 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 : 247427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247427 -389.43521 -389.43521 42.056617 73.64082 48.076953 4.4520766 -389.43521 0 247500 -389.43567 -389.43567 -0.25662317 -0.40537603 0.053090077 -0.41758355 -389.43567 0 247600 -389.43567 -389.43567 -0.00095964246 -0.0037033936 0.0061163101 -0.0052918438 -389.43567 0 247700 -389.43567 -389.43567 -0.0002461086 0.0057071478 -0.0038068267 -0.0026386469 -389.43567 0 247780 -389.43567 -389.43567 -1.9555785e-06 -6.8662238e-05 0.00018753999 -0.00012474448 -389.43567 0 Loop time of 0.251524 on 1 procs for 353 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 = -389.435206774 -389.435670763 -389.435670763 Force two-norm initial, final = 0.126517 2.92943e-07 Force max component initial, final = 0.0890122 2.26705e-07 Final line search alpha, max atom move = 1 2.26705e-07 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19663 | 0.19663 | 0.19663 | 0.0 | 78.18 Neigh | 0.019921 | 0.019921 | 0.019921 | 0.0 | 7.92 Comm | 0.0091195 | 0.0091195 | 0.0091195 | 0.0 | 3.63 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.03 Modify | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.12 Other | | 0.02546 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 247780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247780 -389.41825 -389.41825 103.60777 145.88181 70.791218 94.150268 -389.41825 0 247800 -389.41911 -389.41911 7.1250221 -5.3460356 3.8375836 22.883518 -389.41911 0 247900 -389.41917 -389.41917 -0.11002311 -0.12306727 -0.099686053 -0.10731601 -389.41917 0 248000 -389.41917 -389.41917 0.18314172 0.4047315 0.37322468 -0.22853103 -389.41917 0 248100 -389.41917 -389.41917 0.043411052 0.019117583 0.034843657 0.076271915 -389.41917 0 248200 -389.41917 -389.41917 0.0089786624 0.0071358121 0.011159309 0.0086408658 -389.41917 0 248300 -389.41917 -389.41917 -1.5944038e-05 -2.3857112e-06 -2.52632e-05 -2.0183203e-05 -389.41917 0 248322 -389.41917 -389.41917 -1.2573398e-05 -0.00032852431 0.00012926819 0.00016153592 -389.41917 0 Loop time of 0.662836 on 1 procs for 542 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.41824787 -389.419169794 -389.419169794 Force two-norm initial, final = 0.243983 4.77965e-07 Force max component initial, final = 0.17635 3.97177e-07 Final line search alpha, max atom move = 1 3.97177e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56963 | 0.56963 | 0.56963 | 0.0 | 85.94 Neigh | 0.028337 | 0.028337 | 0.028337 | 0.0 | 4.28 Comm | 0.012815 | 0.012815 | 0.012815 | 0.0 | 1.93 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.08 Other | | 0.0514 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248322 -389.40161 -389.40161 157.60024 218.75504 90.634404 163.41128 -389.40161 0 248400 -389.40294 -389.40294 5.181172 4.3131764 6.4855305 4.7448092 -389.40294 0 248500 -389.40296 -389.40296 0.090146442 0.063535939 -0.038172723 0.24507611 -389.40296 0 248600 -389.40296 -389.40296 0.1448724 0.20543689 0.091308251 0.13787206 -389.40296 0 248700 -389.40296 -389.40296 0.090731891 0.09741724 0.13962013 0.035158302 -389.40296 0 248800 -389.40296 -389.40296 -0.012531985 0.00082781907 -0.016399536 -0.022024236 -389.40296 0 248900 -389.40296 -389.40296 -0.0037744338 -0.0038925509 -0.0036215964 -0.0038091539 -389.40296 0 248928 -389.40296 -389.40296 -0.00010436749 -0.001341391 0.00069976451 0.00032852406 -389.40296 0 Loop time of 0.578583 on 1 procs for 606 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.401613368 -389.402957632 -389.402957632 Force two-norm initial, final = 0.363351 2.14528e-06 Force max component initial, final = 0.2645 1.62209e-06 Final line search alpha, max atom move = 1 1.62209e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4863 | 0.4863 | 0.4863 | 0.0 | 84.05 Neigh | 0.006747 | 0.006747 | 0.006747 | 0.0 | 1.17 Comm | 0.013545 | 0.013545 | 0.013545 | 0.0 | 2.34 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.10 Other | | 0.07131 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 248928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248928 -389.38723 -389.38723 144.71219 186.66894 73.537265 173.93037 -389.38723 0 249000 -389.38841 -389.38841 3.4565532 -1.3554761 9.1988709 2.5262649 -389.38841 0 249100 -389.38843 -389.38843 -0.18706169 -0.12971502 -0.47330084 0.041830801 -389.38843 0 249200 -389.38843 -389.38843 0.29192119 0.4664936 0.35242734 0.056842649 -389.38843 0 249300 -389.38843 -389.38843 0.014643097 0.047640333 0.0084441476 -0.01215519 -389.38843 0 249400 -389.38843 -389.38843 -0.0040403313 -0.0034374409 -0.004962329 -0.0037212239 -389.38843 0 249432 -389.38843 -389.38843 -0.00050636366 -0.00055102511 -0.00053811064 -0.00042995523 -389.38843 0 Loop time of 0.358582 on 1 procs for 504 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 = -389.387229968 -389.388427392 -389.388427392 Force two-norm initial, final = 0.336224 1.07993e-06 Force max component initial, final = 0.225772 6.66543e-07 Final line search alpha, max atom move = 1 6.66543e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29281 | 0.29281 | 0.29281 | 0.0 | 81.66 Neigh | 0.013937 | 0.013937 | 0.013937 | 0.0 | 3.89 Comm | 0.01232 | 0.01232 | 0.01232 | 0.0 | 3.44 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.13 Other | | 0.03895 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249432 -389.37142 -389.37142 75.641803 60.612421 27.140537 139.17245 -389.37142 0 249500 -389.37216 -389.37216 -0.44778599 1.4172531 -0.18408689 -2.5765242 -389.37216 0 249600 -389.37217 -389.37217 -0.79347932 -0.54222921 -0.63504505 -1.2031637 -389.37217 0 249700 -389.37217 -389.37217 -0.080471592 -0.21202598 -0.051368098 0.021979306 -389.37217 0 249800 -389.37217 -389.37217 0.1071206 0.10655501 0.10275534 0.11205146 -389.37217 0 249900 -389.37217 -389.37217 -0.0041075996 -0.0055433892 -0.00096793744 -0.0058114722 -389.37217 0 250000 -389.37217 -389.37217 -3.3467782e-06 -1.8439004e-06 5.8947149e-06 -1.4091149e-05 -389.37217 0 250020 -389.37217 -389.37217 -0.00027676612 -0.00025838647 -0.00030049706 -0.00027141482 -389.37217 0 Loop time of 0.685658 on 1 procs for 588 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 = -389.37141728 -389.372167708 -389.372167708 Force two-norm initial, final = 0.203036 6.32279e-07 Force max component initial, final = 0.168371 3.63623e-07 Final line search alpha, max atom move = 1 3.63623e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52667 | 0.52667 | 0.52667 | 0.0 | 76.81 Neigh | 0.022027 | 0.022027 | 0.022027 | 0.0 | 3.21 Comm | 0.043727 | 0.043727 | 0.043727 | 0.0 | 6.38 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.09 Other | | 0.09247 | | | 13.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250020 -389.35262 -389.35262 80.153426 79.035987 13.062308 148.36198 -389.35262 0 250100 -389.35334 -389.35334 7.6524246 7.1901413 10.713373 5.0537594 -389.35334 0 250200 -389.35335 -389.35335 0.028597355 -0.11898195 0.35164004 -0.14686602 -389.35335 0 250300 -389.35335 -389.35335 0.28600736 0.48154712 -0.080792439 0.4572674 -389.35335 0 250400 -389.35335 -389.35335 -0.078362899 -0.41457195 0.0141278 0.16535545 -389.35335 0 250500 -389.35335 -389.35335 -0.001066517 -0.00095779202 -0.0067717582 0.0045299993 -389.35335 0 250600 -389.35335 -389.35335 -0.00059464577 0.00035271107 -0.00062302122 -0.0015136272 -389.35335 0 250700 -389.35335 -389.35335 -0.00019717082 -0.0003425656 -7.1188275e-05 -0.00017775858 -389.35335 0 250732 -389.35335 -389.35335 -5.7567422e-06 2.7439822e-05 -4.9052743e-05 4.3426945e-06 -389.35335 0 Loop time of 0.948349 on 1 procs for 712 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 = -389.352622777 -389.353350583 -389.353350583 Force two-norm initial, final = 0.2177 1.048e-07 Force max component initial, final = 0.179517 5.937e-08 Final line search alpha, max atom move = 1 5.937e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77085 | 0.77085 | 0.77085 | 0.0 | 81.28 Neigh | 0.021587 | 0.021587 | 0.021587 | 0.0 | 2.28 Comm | 0.029089 | 0.029089 | 0.029089 | 0.0 | 3.07 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.07 Other | | 0.126 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250732 -389.33413 -389.33413 75.797291 120.21014 -36.0696 143.25133 -389.33413 0 250800 -389.33477 -389.33477 -12.931681 -15.685353 -15.329367 -7.7803218 -389.33477 0 250900 -389.33478 -389.33478 -0.15725961 -0.1850371 -0.33075422 0.044012501 -389.33478 0 251000 -389.33478 -389.33478 -0.15596626 -0.018938829 -0.21619801 -0.23276192 -389.33478 0 251100 -389.33478 -389.33478 -0.00086213043 -0.038649341 0.012991636 0.023071313 -389.33478 0 251200 -389.33478 -389.33478 -7.8298938e-05 0.00081982806 -0.00032015356 -0.00073457132 -389.33478 0 251290 -389.33478 -389.33478 -3.6812568e-07 8.3705206e-06 1.4638121e-06 -1.093871e-05 -389.33478 0 Loop time of 0.811763 on 1 procs for 558 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 = -389.334128401 -389.334777837 -389.334777837 Force two-norm initial, final = 0.24005 1.83566e-08 Force max component initial, final = 0.173365 1.32374e-08 Final line search alpha, max atom move = 1 1.32374e-08 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65737 | 0.65737 | 0.65737 | 0.0 | 80.98 Neigh | 0.04007 | 0.04007 | 0.04007 | 0.0 | 4.94 Comm | 0.026079 | 0.026079 | 0.026079 | 0.0 | 3.21 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.07 Other | | 0.08757 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 251290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251290 -389.31999 -389.31999 91.821076 204.58409 -78.317071 149.19621 -389.31999 0 251300 -389.32038 -389.32038 66.197061 49.018747 92.987409 56.585026 -389.32038 0 251400 -389.32066 -389.32066 -0.92823632 -1.2870146 -0.59459294 -0.9031014 -389.32066 0 251500 -389.32066 -389.32066 0.36328762 0.49407237 0.20036354 0.39542694 -389.32066 0 251600 -389.32066 -389.32066 0.015786305 0.0056141406 0.040070832 0.0016739426 -389.32066 0 251700 -389.32066 -389.32066 -0.0010825092 -0.0010677204 -0.0013941037 -0.00078570342 -389.32066 0 251720 -389.32066 -389.32066 -0.0013354672 -0.0015702274 -0.00140627 -0.0010299043 -389.32066 0 Loop time of 0.54565 on 1 procs for 430 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.319985039 -389.32065811 -389.32065811 Force two-norm initial, final = 0.32641 2.86614e-06 Force max component initial, final = 0.24764 1.90073e-06 Final line search alpha, max atom move = 1 1.90073e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46773 | 0.46773 | 0.46773 | 0.0 | 85.72 Neigh | 0.0080676 | 0.0080676 | 0.0080676 | 0.0 | 1.48 Comm | 0.0092258 | 0.0092258 | 0.0092258 | 0.0 | 1.69 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.07 Other | | 0.06015 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 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 : 251720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251720 -389.31392 -389.31392 116.14594 267.34085 -82.710613 163.80757 -389.31392 0 251800 -389.31462 -389.31462 1.2699357 0.069449995 2.41123 1.329127 -389.31462 0 251900 -389.31465 -389.31465 0.50696897 0.94179876 0.42821469 0.15089344 -389.31465 0 252000 -389.31465 -389.31465 0.72214276 0.061426379 1.1186133 0.98638865 -389.31465 0 252100 -389.31465 -389.31465 0.3869072 0.43776956 0.75727295 -0.034320903 -389.31465 0 252200 -389.31465 -389.31465 -0.0010212549 -0.0010481064 -0.0015232094 -0.00049244906 -389.31465 0 252300 -389.31465 -389.31465 -0.00017956146 -0.00040514296 0.00050389514 -0.00063743655 -389.31465 0 252396 -389.31465 -389.31465 -1.4659379e-06 1.797811e-05 -1.8197806e-05 -4.1781182e-06 -389.31465 0 Loop time of 0.537319 on 1 procs for 676 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 = -389.313916217 -389.314648266 -389.314648266 Force two-norm initial, final = 0.39615 3.23244e-08 Force max component initial, final = 0.323687 2.20479e-08 Final line search alpha, max atom move = 1 2.20479e-08 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45644 | 0.45644 | 0.45644 | 0.0 | 84.95 Neigh | 0.0070932 | 0.0070932 | 0.0070932 | 0.0 | 1.32 Comm | 0.014548 | 0.014548 | 0.014548 | 0.0 | 2.71 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.11 Other | | 0.05856 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 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 : 252396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252396 -389.3143 -389.3143 46.918105 80.596563 -62.317746 122.4755 -389.3143 0 252400 -389.31433 -389.31433 -23.508225 2.9742164 -95.873654 22.374762 -389.31433 0 252500 -389.31459 -389.31459 -10.921403 -19.109418 6.3388397 -19.993631 -389.31459 0 252600 -389.31461 -389.31461 0.20916712 1.4574265 1.8732038 -2.7031289 -389.31461 0 252700 -389.31461 -389.31461 0.30719818 0.45952654 0.51310071 -0.051032721 -389.31461 0 252800 -389.31461 -389.31461 -0.0014066027 -0.01924191 0.017198214 -0.0021761126 -389.31461 0 252900 -389.31461 -389.31461 0.018725742 0.027692475 0.013758308 0.014726445 -389.31461 0 252913 -389.31461 -389.31461 9.9067594e-05 0.0058969822 -0.0022590326 -0.0033407468 -389.31461 0 Loop time of 0.702879 on 1 procs for 517 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.314298439 -389.314605788 -389.314605788 Force two-norm initial, final = 0.194573 8.97198e-06 Force max component initial, final = 0.148337 7.14345e-06 Final line search alpha, max atom move = 1 7.14345e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5811 | 0.5811 | 0.5811 | 0.0 | 82.67 Neigh | 0.029418 | 0.029418 | 0.029418 | 0.0 | 4.19 Comm | 0.031244 | 0.031244 | 0.031244 | 0.0 | 4.45 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.09 Other | | 0.0604 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 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 : 252913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252913 -389.31503 -389.31503 35.717244 8.8924995 -28.601565 126.8608 -389.31503 0 253000 -389.3153 -389.3153 1.5086581 -0.56203948 0.45479413 4.6332198 -389.3153 0 253100 -389.31532 -389.31532 -3.6081758 -2.6843613 -5.3905161 -2.74965 -389.31532 0 253200 -389.31532 -389.31532 -1.8899117 -2.1067687 -0.9967336 -2.5662328 -389.31532 0 253300 -389.31533 -389.31533 -0.35101684 -0.32423374 0.2200394 -0.94885618 -389.31533 0 253400 -389.31533 -389.31533 -0.59901298 -0.3988596 -0.92782095 -0.47035838 -389.31533 0 253500 -389.31533 -389.31533 -0.042467698 -0.045530405 -0.048645585 -0.033227106 -389.31533 0 253600 -389.31533 -389.31533 -0.055793926 -0.053462653 -0.056349103 -0.057570023 -389.31533 0 253659 -389.31533 -389.31533 0.0070324654 -0.0019261863 0.0019583253 0.021065257 -389.31533 0 Loop time of 0.762847 on 1 procs for 746 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 = -389.31503452 -389.315330441 -389.315330441 Force two-norm initial, final = 0.158707 3.54154e-05 Force max component initial, final = 0.153679 2.55119e-05 Final line search alpha, max atom move = 1 2.55119e-05 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59288 | 0.59288 | 0.59288 | 0.0 | 77.72 Neigh | 0.034854 | 0.034854 | 0.034854 | 0.0 | 4.57 Comm | 0.022052 | 0.022052 | 0.022052 | 0.0 | 2.89 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.12 Other | | 0.112 | | | 14.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 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 : 253659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253659 -389.31624 -389.31624 67.791718 41.509765 11.104439 150.76095 -389.31624 0 253700 -389.31654 -389.31654 -15.825709 -42.565158 4.8058447 -9.7178146 -389.31654 0 253800 -389.31662 -389.31662 2.5227298 4.728907 3.9865876 -1.1473051 -389.31662 0 253900 -389.31662 -389.31662 0.80173421 0.71455112 0.5381156 1.1525359 -389.31662 0 254000 -389.31662 -389.31662 0.1745551 0.11734768 0.021588392 0.38472923 -389.31662 0 254100 -389.31662 -389.31662 -0.00037208111 -0.031266708 -0.00047593088 0.030626396 -389.31662 0 254200 -389.31662 -389.31662 -0.063664861 -0.043821952 -0.072872908 -0.074299724 -389.31662 0 254300 -389.31662 -389.31662 -0.019483859 -0.0066496827 -0.019351386 -0.032450509 -389.31662 0 254393 -389.31662 -389.31662 2.7559589e-05 -4.28514e-05 9.3091564e-05 3.2438604e-05 -389.31662 0 Loop time of 0.660828 on 1 procs for 734 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.3162392 -389.316624213 -389.316624213 Force two-norm initial, final = 0.190731 2.16111e-07 Force max component initial, final = 0.182671 1.12842e-07 Final line search alpha, max atom move = 1 1.12842e-07 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53609 | 0.53609 | 0.53609 | 0.0 | 81.12 Neigh | 0.025948 | 0.025948 | 0.025948 | 0.0 | 3.93 Comm | 0.032789 | 0.032789 | 0.032789 | 0.0 | 4.96 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.12 Other | | 0.06508 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 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 : 254393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254393 -389.3182 -389.3182 52.933895 26.853131 45.290964 86.657591 -389.3182 0 254400 -389.31822 -389.31822 -2.8026572 -2.0625956 -2.4335693 -3.9118066 -389.31822 0 254500 -389.31828 -389.31828 1.4718482 1.4828792 1.6381739 1.2944914 -389.31828 0 254600 -389.31828 -389.31828 0.23035074 0.14611253 -0.052887318 0.59782699 -389.31828 0 254700 -389.31828 -389.31828 0.46667561 0.462304 0.1649339 0.77278894 -389.31828 0 254800 -389.31828 -389.31828 -0.11731475 -0.13791986 -0.19998928 -0.014035097 -389.31828 0 254893 -389.31828 -389.31828 0.0022575145 0.021685747 0.00035543949 -0.015268643 -389.31828 0 Loop time of 0.648331 on 1 procs for 500 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.318196222 -389.318276593 -389.318276593 Force two-norm initial, final = 0.123255 3.27213e-05 Force max component initial, final = 0.105029 2.62877e-05 Final line search alpha, max atom move = 1 2.62877e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55976 | 0.55976 | 0.55976 | 0.0 | 86.34 Neigh | 0.011822 | 0.011822 | 0.011822 | 0.0 | 1.82 Comm | 0.024034 | 0.024034 | 0.024034 | 0.0 | 3.71 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.07 Other | | 0.05218 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14408 Ave neighs/atom = 124.207 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254893 -389.32235 -389.32235 -81.675804 -186.69373 54.344086 -112.67776 -389.32235 0 254900 -389.32253 -389.32253 -6.7906243 -1.5278542 -24.322046 5.478027 -389.32253 0 255000 -389.32269 -389.32269 4.7657255 7.9412798 2.4862901 3.8696065 -389.32269 0 255100 -389.3227 -389.3227 0.30483915 0.57311059 0.081262403 0.26014445 -389.3227 0 255200 -389.3227 -389.3227 0.35422557 0.6085469 -0.047358138 0.50148794 -389.3227 0 255300 -389.3227 -389.3227 -0.15208561 -0.16756173 -0.16170534 -0.12698977 -389.3227 0 255365 -389.3227 -389.3227 -0.0018059257 0.017408791 -0.0072522089 -0.015574359 -389.3227 0 Loop time of 0.362038 on 1 procs for 472 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.322347519 -389.322698223 -389.322698223 Force two-norm initial, final = 0.274774 3.68067e-05 Force max component initial, final = 0.226302 2.1102e-05 Final line search alpha, max atom move = 1 2.1102e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28388 | 0.28388 | 0.28388 | 0.0 | 78.41 Neigh | 0.019515 | 0.019515 | 0.019515 | 0.0 | 5.39 Comm | 0.011003 | 0.011003 | 0.011003 | 0.0 | 3.04 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.11 Other | | 0.04716 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14438 Ave neighs/atom = 124.466 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 : 255365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255365 -389.33321 -389.33321 -150.93773 -251.30842 31.13132 -232.63609 -389.33321 0 255400 -389.33412 -389.33412 19.401281 13.287153 11.775595 33.141096 -389.33412 0 255500 -389.33431 -389.33431 -3.0115584 -2.8710703 -3.4642615 -2.6993433 -389.33431 0 255600 -389.33431 -389.33431 0.17195176 -0.36704563 0.49699948 0.38590142 -389.33431 0 255700 -389.33431 -389.33431 -0.26352634 -0.23059399 -0.19696897 -0.36301605 -389.33431 0 255800 -389.33431 -389.33431 0.013102294 0.0070740469 0.022210864 0.010021971 -389.33431 0 255900 -389.33431 -389.33431 -0.0011705844 0.0018282231 -0.0011971065 -0.0041428698 -389.33431 0 255953 -389.33431 -389.33431 0.00026466785 0.00035059867 0.00025531048 0.0001880944 -389.33431 0 Loop time of 0.886829 on 1 procs for 588 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 = -389.333207591 -389.334309216 -389.334309216 Force two-norm initial, final = 0.421114 5.85075e-07 Force max component initial, final = 0.30456 4.24809e-07 Final line search alpha, max atom move = 1 4.24809e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69843 | 0.69843 | 0.69843 | 0.0 | 78.76 Neigh | 0.065091 | 0.065091 | 0.065091 | 0.0 | 7.34 Comm | 0.043882 | 0.043882 | 0.043882 | 0.0 | 4.95 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.07 Other | | 0.0787 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 255953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255953 -389.34982 -389.34982 -154.50596 -177.62794 -11.958475 -273.93146 -389.34982 0 256000 -389.35109 -389.35109 -34.665169 -29.092493 -19.217337 -55.685678 -389.35109 0 256100 -389.35128 -389.35128 -1.8423244 -0.86525895 0.22893975 -4.8906539 -389.35128 0 256200 -389.35128 -389.35128 -1.4865253 -2.1759888 -2.2954287 0.011841697 -389.35128 0 256300 -389.35128 -389.35128 -2.1903917 -3.7183 -3.2282842 0.375409 -389.35128 0 256400 -389.35129 -389.35129 0.069948933 0.12008799 0.011894923 0.077863888 -389.35129 0 256500 -389.35129 -389.35129 0.0012675844 -0.005211436 -0.00015035997 0.0091645493 -389.35129 0 256536 -389.35129 -389.35129 0.00014236366 0.0017142566 0.00060711343 -0.001894279 -389.35129 0 Loop time of 0.60136 on 1 procs for 583 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 = -389.34982369 -389.351289883 -389.351289883 Force two-norm initial, final = 0.401945 3.23029e-06 Force max component initial, final = 0.331849 2.29525e-06 Final line search alpha, max atom move = 1 2.29525e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44959 | 0.44959 | 0.44959 | 0.0 | 74.76 Neigh | 0.053285 | 0.053285 | 0.053285 | 0.0 | 8.86 Comm | 0.02667 | 0.02667 | 0.02667 | 0.0 | 4.43 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.09 Other | | 0.07117 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14468 ave 14468 max 14468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14468 Ave neighs/atom = 124.724 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256536 -389.36804 -389.36804 -145.88654 -113.55691 -37.600675 -286.50205 -389.36804 0 256600 -389.36955 -389.36955 8.5950648 13.363107 5.780783 6.6413041 -389.36955 0 256700 -389.36964 -389.36964 0.19671855 -0.10037352 0.39210532 0.29842384 -389.36964 0 256800 -389.36964 -389.36964 -0.1036152 0.057510689 -0.18671765 -0.18163865 -389.36964 0 256900 -389.36964 -389.36964 0.28736861 0.43988442 0.25018861 0.1720328 -389.36964 0 257000 -389.36964 -389.36964 0.011381991 0.038041339 -0.019409451 0.015514087 -389.36964 0 257100 -389.36964 -389.36964 0.0083389127 0.0029030599 0.026959178 -0.0048455001 -389.36964 0 257200 -389.36964 -389.36964 0.0093646929 0.011245722 0.0073246967 0.0095236595 -389.36964 0 257300 -389.36964 -389.36964 0.031338906 0.041436869 0.03101701 0.02156284 -389.36964 0 257302 -389.36964 -389.36964 0.018790408 0.027044908 0.017465125 0.011861192 -389.36964 0 Loop time of 0.914493 on 1 procs for 766 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.368035715 -389.36964498 -389.36964498 Force two-norm initial, final = 0.383592 4.16049e-05 Force max component initial, final = 0.346936 3.27341e-05 Final line search alpha, max atom move = 1 3.27341e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7556 | 0.7556 | 0.7556 | 0.0 | 82.63 Neigh | 0.023117 | 0.023117 | 0.023117 | 0.0 | 2.53 Comm | 0.033561 | 0.033561 | 0.033561 | 0.0 | 3.67 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.08 Other | | 0.1014 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14476 ave 14476 max 14476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14476 Ave neighs/atom = 124.793 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 : 257302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257302 -389.38468 -389.38468 -129.99166 -72.588214 -35.724125 -281.66264 -389.38468 0 257400 -389.38619 -389.38619 -11.189945 2.5546868 -9.4452698 -26.67925 -389.38619 0 257500 -389.38626 -389.38626 -1.2481431 -1.1099785 -0.08398935 -2.5504615 -389.38626 0 257600 -389.38626 -389.38626 0.00099197201 -0.042361089 -0.25218065 0.29751765 -389.38626 0 257700 -389.38626 -389.38626 -0.053968632 -0.048306331 -0.055152929 -0.058446635 -389.38626 0 257761 -389.38626 -389.38626 -0.0020102789 -0.0019087661 -0.002213734 -0.0019083365 -389.38626 0 Loop time of 0.667485 on 1 procs for 459 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 = -389.384681023 -389.386256276 -389.386256276 Force two-norm initial, final = 0.363491 4.32033e-06 Force max component initial, final = 0.340944 2.6784e-06 Final line search alpha, max atom move = 1 2.6784e-06 Iterations, force evaluations = 459 917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47489 | 0.47489 | 0.47489 | 0.0 | 71.15 Neigh | 0.090441 | 0.090441 | 0.090441 | 0.0 | 13.55 Comm | 0.04092 | 0.04092 | 0.04092 | 0.0 | 6.13 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.06 Other | | 0.06077 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 108 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257761 -389.39877 -389.39877 -179.82502 -160.65179 -65.500916 -313.32237 -389.39877 0 257800 -389.40054 -389.40054 -3.4704355 -16.427955 8.6388889 -2.6222403 -389.40054 0 257900 -389.40084 -389.40084 -0.64313857 -0.55120351 -1.2817329 -0.096479264 -389.40084 0 258000 -389.40085 -389.40085 -0.13351754 -0.1018382 -0.16162615 -0.13708828 -389.40085 0 258100 -389.40085 -389.40085 -0.019769971 -0.017326078 -0.024503457 -0.017480379 -389.40085 0 258192 -389.40085 -389.40085 -0.0084397828 -0.0079387269 -0.0088513487 -0.0085292728 -389.40085 0 Loop time of 0.63675 on 1 procs for 431 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 = -389.398770266 -389.400850826 -389.400850826 Force two-norm initial, final = 0.443749 1.77205e-05 Force max component initial, final = 0.379138 1.07046e-05 Final line search alpha, max atom move = 1 1.07046e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51228 | 0.51228 | 0.51228 | 0.0 | 80.45 Neigh | 0.047457 | 0.047457 | 0.047457 | 0.0 | 7.45 Comm | 0.012056 | 0.012056 | 0.012056 | 0.0 | 1.89 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.06 Other | | 0.06447 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 258192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258192 -389.41466 -389.41466 -233.03325 -253.89617 -98.764143 -346.43944 -389.41466 0 258200 -389.41616 -389.41616 32.415446 9.0807575 -29.623226 117.78881 -389.41616 0 258300 -389.41732 -389.41732 0.78235269 1.4547598 -1.4787502 2.3710485 -389.41732 0 258400 -389.41732 -389.41732 1.0276931 0.85647151 2.0734601 0.1531476 -389.41732 0 258500 -389.41732 -389.41732 1.1432641 1.8573748 1.564818 0.007599592 -389.41732 0 258600 -389.41732 -389.41732 -0.10822231 0.094809596 -0.088407289 -0.33106923 -389.41732 0 258700 -389.41732 -389.41732 0.02398659 0.0022189984 0.023458028 0.046282743 -389.41732 0 258800 -389.41732 -389.41732 0.020662167 -0.0031048098 0.0086841514 0.05640716 -389.41732 0 258900 -389.41732 -389.41732 0.028635695 0.076001444 0.049243002 -0.03933736 -389.41732 0 259000 -389.41732 -389.41732 -2.583174e-05 -3.5732427e-05 -8.2498126e-05 4.0735333e-05 -389.41732 0 259020 -389.41732 -389.41732 0.0016612768 0.0026199081 0.0014155407 0.00094838152 -389.41732 0 Loop time of 1.08142 on 1 procs for 828 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 = -389.414655756 -389.417324178 -389.417324178 Force two-norm initial, final = 0.544695 3.78847e-06 Force max component initial, final = 0.419033 3.1675e-06 Final line search alpha, max atom move = 1 3.1675e-06 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92464 | 0.92464 | 0.92464 | 0.0 | 85.50 Neigh | 0.039098 | 0.039098 | 0.039098 | 0.0 | 3.62 Comm | 0.047086 | 0.047086 | 0.047086 | 0.0 | 4.35 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.07 Other | | 0.06968 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 Neighbor list builds = 71 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 : 259020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259020 -389.43347 -389.43347 -265.39809 -233.71424 -82.295885 -480.18415 -389.43347 0 259100 -389.43834 -389.43834 -3.5391927 5.1892166 14.904194 -30.710989 -389.43834 0 259200 -389.43876 -389.43876 -2.0724253 -1.5051288 -1.8370078 -2.8751392 -389.43876 0 259300 -389.43877 -389.43877 -2.4988799 -3.5334679 -1.6394606 -2.3237111 -389.43877 0 259400 -389.43877 -389.43877 -0.45510343 -1.4592127 1.1136055 -1.0197031 -389.43877 0 259500 -389.43877 -389.43877 -0.2398433 0.49570856 -0.51157627 -0.70366219 -389.43877 0 259600 -389.43877 -389.43877 -0.42640099 -0.54876415 -0.38934097 -0.34109785 -389.43877 0 259700 -389.43877 -389.43877 -0.21665525 -0.21096153 -0.29859395 -0.14041027 -389.43877 0 259800 -389.43877 -389.43877 0.025590306 0.02548608 0.031923518 0.019361321 -389.43877 0 259900 -389.43877 -389.43877 0.00014182965 -0.00017052119 3.4009742e-05 0.00056200042 -389.43877 0 259946 -389.43877 -389.43877 9.2210599e-05 -3.6594822e-05 0.00066608872 -0.0003528621 -389.43877 0 Loop time of 0.930726 on 1 procs for 926 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 = -389.433469134 -389.43877124 -389.43877124 Force two-norm initial, final = 0.664433 9.57758e-07 Force max component initial, final = 0.580507 8.04285e-07 Final line search alpha, max atom move = 1 8.04285e-07 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65688 | 0.65688 | 0.65688 | 0.0 | 70.58 Neigh | 0.086614 | 0.086614 | 0.086614 | 0.0 | 9.31 Comm | 0.050089 | 0.050089 | 0.050089 | 0.0 | 5.38 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.09 Other | | 0.1362 | | | 14.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14539 ave 14539 max 14539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14539 Ave neighs/atom = 125.336 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 : 259946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259946 -389.46235 -389.46235 -292.81504 -186.86646 -57.014286 -634.56438 -389.46235 0 260000 -389.46798 -389.46798 17.644323 33.800935 -3.507625 22.63966 -389.46798 0 260100 -389.469 -389.469 0.55770599 -0.071872888 2.2128953 -0.46790443 -389.469 0 260200 -389.469 -389.469 -0.46954564 -0.42187336 -0.57776433 -0.40899924 -389.469 0 260300 -389.469 -389.469 -0.0044502948 -0.015763116 0.018239581 -0.01582735 -389.469 0 260366 -389.469 -389.469 -0.00054970599 -0.00039311954 -0.001229577 -2.642142e-05 -389.469 0 Loop time of 0.397481 on 1 procs for 420 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 = -389.462349358 -389.469002205 -389.469002205 Force two-norm initial, final = 0.813152 1.7832e-06 Force max component initial, final = 0.766515 1.48352e-06 Final line search alpha, max atom move = 1 1.48352e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33086 | 0.33086 | 0.33086 | 0.0 | 83.24 Neigh | 0.026907 | 0.026907 | 0.026907 | 0.0 | 6.77 Comm | 0.01083 | 0.01083 | 0.01083 | 0.0 | 2.72 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.10 Other | | 0.02844 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14591 ave 14591 max 14591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14591 Ave neighs/atom = 125.784 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 : 260366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260366 -389.49537 -389.49537 -225.98631 -112.72085 -56.260775 -508.97731 -389.49537 0 260400 -389.49832 -389.49832 -33.530035 41.120841 -91.289098 -50.421848 -389.49832 0 260500 -389.49879 -389.49879 -3.8286078 1.5325483 -9.4758212 -3.5425504 -389.49879 0 260600 -389.49879 -389.49879 2.6151487 2.6980511 3.5907197 1.5566754 -389.49879 0 260700 -389.49879 -389.49879 -0.30158917 0.4829994 -1.1676956 -0.22007134 -389.49879 0 260800 -389.49879 -389.49879 0.19182262 0.13988479 0.15572166 0.27986141 -389.49879 0 260900 -389.49879 -389.49879 -0.087068103 -0.12495738 -0.090706673 -0.045540258 -389.49879 0 260982 -389.49879 -389.49879 0.010790818 0.032391501 0.03478212 -0.034801167 -389.49879 0 Loop time of 0.779891 on 1 procs for 616 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 = -389.495367566 -389.498792841 -389.498792841 Force two-norm initial, final = 0.643324 8.12987e-05 Force max component initial, final = 0.614344 4.20211e-05 Final line search alpha, max atom move = 1 4.20211e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63889 | 0.63889 | 0.63889 | 0.0 | 81.92 Neigh | 0.042878 | 0.042878 | 0.042878 | 0.0 | 5.50 Comm | 0.027131 | 0.027131 | 0.027131 | 0.0 | 3.48 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.07 Other | | 0.07035 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14599 ave 14599 max 14599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14599 Ave neighs/atom = 125.853 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 : 260982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260982 -389.51802 -389.51802 -181.50626 -96.953562 -87.378064 -360.18714 -389.51802 0 261000 -389.51925 -389.51925 -14.813521 -99.756033 -5.5128951 60.828367 -389.51925 0 261100 -389.51962 -389.51962 -3.6625012 -4.8768011 -0.088091623 -6.0226109 -389.51962 0 261200 -389.51964 -389.51964 -0.06053313 0.44785559 -0.64798611 0.018531124 -389.51964 0 261300 -389.51964 -389.51964 -0.00037806254 0.0024877419 -3.0159402e-05 -0.0035917702 -389.51964 0 261367 -389.51964 -389.51964 0.001002656 0.016479478 -0.019536145 0.0060646345 -389.51964 0 Loop time of 0.281794 on 1 procs for 385 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 = -389.518018976 -389.519636302 -389.519636302 Force two-norm initial, final = 0.470321 3.17984e-05 Force max component initial, final = 0.434552 2.35609e-05 Final line search alpha, max atom move = 1 2.35609e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21744 | 0.21744 | 0.21744 | 0.0 | 77.16 Neigh | 0.02334 | 0.02334 | 0.02334 | 0.0 | 8.28 Comm | 0.011071 | 0.011071 | 0.011071 | 0.0 | 3.93 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.14 Other | | 0.02949 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 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 : 261367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261367 -389.52856 -389.52856 -188.9121 -162.16043 -163.10742 -241.46844 -389.52856 0 261400 -389.52917 -389.52917 11.861816 18.910537 6.6912656 9.9836456 -389.52917 0 261500 -389.52928 -389.52928 0.059298014 0.29347854 0.25477114 -0.37035564 -389.52928 0 261600 -389.52928 -389.52928 0.18009438 0.18752092 0.22498193 0.1277803 -389.52928 0 261657 -389.52928 -389.52928 0.0011159909 0.009627679 0.0083078957 -0.014587602 -389.52928 0 Loop time of 0.218589 on 1 procs for 290 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 = -389.528561481 -389.52927773 -389.52927773 Force two-norm initial, final = 0.40683 2.37289e-05 Force max component initial, final = 0.291228 1.75922e-05 Final line search alpha, max atom move = 1 1.75922e-05 Iterations, force evaluations = 290 579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16622 | 0.16622 | 0.16622 | 0.0 | 76.04 Neigh | 0.021204 | 0.021204 | 0.021204 | 0.0 | 9.70 Comm | 0.0082316 | 0.0082316 | 0.0082316 | 0.0 | 3.77 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.03 Modify | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.13 Other | | 0.0226 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 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 : 261657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261657 -389.52737 -389.52737 -134.61901 -148.99447 -162.97652 -91.886029 -389.52737 0 261700 -389.52746 -389.52746 -0.43692686 -0.12394073 0.34430447 -1.5311443 -389.52746 0 261800 -389.52747 -389.52747 0.11567845 0.22486633 0.070270297 0.051898714 -389.52747 0 261900 -389.52747 -389.52747 0.021646191 0.01860683 0.021993944 0.024337799 -389.52747 0 262000 -389.52747 -389.52747 0.074562835 0.069437217 0.075272164 0.078979123 -389.52747 0 262100 -389.52747 -389.52747 -0.008326117 -0.01509222 -0.0031794672 -0.0067066637 -389.52747 0 262126 -389.52747 -389.52747 2.457246e-05 1.1347445e-05 -7.6295698e-06 6.9999504e-05 -389.52747 0 Loop time of 0.622642 on 1 procs for 469 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.527374973 -389.527471661 -389.527471661 Force two-norm initial, final = 0.289073 2.31813e-07 Force max component initial, final = 0.196503 8.43835e-08 Final line search alpha, max atom move = 1 8.43835e-08 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54309 | 0.54309 | 0.54309 | 0.0 | 87.22 Neigh | 0.0057404 | 0.0057404 | 0.0057404 | 0.0 | 0.92 Comm | 0.022331 | 0.022331 | 0.022331 | 0.0 | 3.59 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.07 Other | | 0.05093 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 16 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 : 262126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262126 -389.51409 -389.51409 -45.730728 -86.169885 -116.89409 65.871795 -389.51409 0 262200 -389.51419 -389.51419 -0.36740133 -0.40538163 -0.058047526 -0.63877485 -389.51419 0 262300 -389.51419 -389.51419 0.018992947 -0.59772799 0.63609795 0.018608873 -389.51419 0 262400 -389.51419 -389.51419 -0.41500481 -0.32746186 -0.63343218 -0.28412038 -389.51419 0 262500 -389.51419 -389.51419 -0.022459927 0.16768898 -0.12019276 -0.114876 -389.51419 0 262600 -389.51419 -389.51419 0.0042785936 0.0029219285 0.0054427843 0.0044710679 -389.51419 0 262602 -389.51419 -389.51419 -1.4083442e-05 2.6792809e-05 -5.2051434e-05 -1.69917e-05 -389.51419 0 Loop time of 0.342194 on 1 procs for 476 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 = -389.51408543 -389.514187569 -389.514187569 Force two-norm initial, final = 0.194121 5.02079e-07 Force max component initial, final = 0.140914 1.46291e-07 Final line search alpha, max atom move = 1 1.46291e-07 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28229 | 0.28229 | 0.28229 | 0.0 | 82.49 Neigh | 0.0024939 | 0.0024939 | 0.0024939 | 0.0 | 0.73 Comm | 0.010701 | 0.010701 | 0.010701 | 0.0 | 3.13 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.14 Other | | 0.04614 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14619 ave 14619 max 14619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14619 Ave neighs/atom = 126.026 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 : 262602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262602 -389.49084 -389.49084 41.171789 -7.2255867 -67.826458 198.56741 -389.49084 0 262700 -389.49144 -389.49144 -0.33292384 -0.77961836 0.74282427 -0.96197745 -389.49144 0 262800 -389.49144 -389.49144 0.25835747 -0.24730291 -0.46489117 1.4872665 -389.49144 0 262900 -389.49144 -389.49144 0.0021056816 -0.0082717236 0.010430678 0.0041580899 -389.49144 0 262911 -389.49144 -389.49144 -0.020985824 -0.023532426 -0.027365323 -0.012059721 -389.49144 0 Loop time of 0.251639 on 1 procs for 309 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 = -389.490844169 -389.491444341 -389.491444341 Force two-norm initial, final = 0.261688 4.59362e-05 Force max component initial, final = 0.23936 3.29947e-05 Final line search alpha, max atom move = 1 3.29947e-05 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18889 | 0.18889 | 0.18889 | 0.0 | 75.06 Neigh | 0.026261 | 0.026261 | 0.026261 | 0.0 | 10.44 Comm | 0.0096018 | 0.0096018 | 0.0096018 | 0.0 | 3.82 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.02 Modify | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.13 Other | | 0.0265 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14617 ave 14617 max 14617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14617 Ave neighs/atom = 126.009 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 : 262911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262911 -389.46502 -389.46502 242.14893 95.845653 254.94779 375.65335 -389.46502 0 263000 -389.46689 -389.46689 -9.6823332 -6.3767076 -3.8219392 -18.848353 -389.46689 0 263100 -389.4669 -389.4669 1.9628201 1.8261231 1.4080074 2.6543297 -389.4669 0 263200 -389.4669 -389.4669 -0.0072970827 0.011815811 -0.010516744 -0.023190315 -389.4669 0 263300 -389.4669 -389.4669 -3.1041873e-05 0.00012042857 0.00012097463 -0.00033452882 -389.4669 0 263305 -389.4669 -389.4669 6.6070926e-05 0.00070563476 -0.00053793979 3.051781e-05 -389.4669 0 Loop time of 0.31703 on 1 procs for 394 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.46502014 -389.466896417 -389.466896417 Force two-norm initial, final = 0.57007 1.70324e-06 Force max component initial, final = 0.452868 8.51147e-07 Final line search alpha, max atom move = 1 8.51147e-07 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25742 | 0.25742 | 0.25742 | 0.0 | 81.20 Neigh | 0.015844 | 0.015844 | 0.015844 | 0.0 | 5.00 Comm | 0.010763 | 0.010763 | 0.010763 | 0.0 | 3.40 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.14 Other | | 0.0325 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14617 ave 14617 max 14617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14617 Ave neighs/atom = 126.009 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 : 263305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263305 -389.43686 -389.43686 130.44868 108.07439 -36.461637 319.73329 -389.43686 0 263400 -389.43842 -389.43842 -19.672045 -22.313324 -22.952966 -13.749845 -389.43842 0 263500 -389.43843 -389.43843 0.8134718 0.11518849 1.9116668 0.4135601 -389.43843 0 263600 -389.43843 -389.43843 -0.024838443 -0.2031316 0.36694583 -0.23832956 -389.43843 0 263700 -389.43843 -389.43843 0.089259784 0.37007153 0.0095755015 -0.11186768 -389.43843 0 263800 -389.43843 -389.43843 -0.0034368464 0.022215732 -0.004386517 -0.028139754 -389.43843 0 263900 -389.43843 -389.43843 -0.00071660166 -0.00069464727 0.00028035133 -0.001735509 -389.43843 0 264000 -389.43843 -389.43843 -4.2844012e-05 -9.6395677e-05 -2.9617706e-05 -2.5186514e-06 -389.43843 0 264003 -389.43843 -389.43843 4.6044147e-05 0.00024460546 -0.000222726 0.00011625298 -389.43843 0 Loop time of 0.591856 on 1 procs for 698 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 = -389.436862733 -389.438433382 -389.438433382 Force two-norm initial, final = 0.421662 4.52561e-07 Force max component initial, final = 0.385609 2.95076e-07 Final line search alpha, max atom move = 1 2.95076e-07 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46401 | 0.46401 | 0.46401 | 0.0 | 78.40 Neigh | 0.033792 | 0.033792 | 0.033792 | 0.0 | 5.71 Comm | 0.035441 | 0.035441 | 0.035441 | 0.0 | 5.99 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.12 Other | | 0.05776 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 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 : 264003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264003 -389.41078 -389.41078 217.08632 248.20754 4.27674 398.77467 -389.41078 0 264100 -389.41321 -389.41321 -0.31432863 -1.2556305 -1.7029418 2.0155864 -389.41321 0 264200 -389.41324 -389.41324 -0.58035237 1.7156893 1.5353684 -4.9921147 -389.41324 0 264300 -389.41324 -389.41324 -0.39758297 -0.25229184 -0.5816354 -0.35882168 -389.41324 0 264400 -389.41324 -389.41324 0.0053535511 -0.0045756435 0.011179229 0.0094570674 -389.41324 0 264500 -389.41324 -389.41324 0.0027785607 0.0038345971 0.0045020506 -9.655925e-07 -389.41324 0 264600 -389.41324 -389.41324 3.9771009e-06 2.9808775e-06 2.8620563e-06 6.0883691e-06 -389.41324 0 264632 -389.41324 -389.41324 4.6133167e-08 -2.5713696e-07 5.5668115e-07 -1.6114469e-07 -389.41324 0 Loop time of 0.843807 on 1 procs for 629 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.410779711 -389.413239708 -389.413239708 Force two-norm initial, final = 0.578785 2.25895e-09 Force max component initial, final = 0.481069 6.72046e-10 Final line search alpha, max atom move = 1 6.72046e-10 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61925 | 0.61925 | 0.61925 | 0.0 | 73.39 Neigh | 0.032702 | 0.032702 | 0.032702 | 0.0 | 3.88 Comm | 0.043766 | 0.043766 | 0.043766 | 0.0 | 5.19 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.09 Other | | 0.1472 | | | 17.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 81 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 : 264632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264632 -389.39369 -389.39369 264.958 322.21408 24.753058 447.90686 -389.39369 0 264700 -389.39656 -389.39656 -18.642802 -51.685686 14.752572 -18.995291 -389.39656 0 264800 -389.39675 -389.39675 0.13246086 -0.91808899 2.5372445 -1.2217729 -389.39675 0 264900 -389.39675 -389.39675 0.56115779 0.67672957 0.24975643 0.75698739 -389.39675 0 265000 -389.39675 -389.39675 0.21026256 1.0543651 -1.618633 1.1950556 -389.39675 0 265100 -389.39675 -389.39675 -0.066940017 0.10137198 -0.2835981 -0.01859393 -389.39675 0 265200 -389.39675 -389.39675 -0.019105083 -0.037076384 -0.0059573226 -0.014281542 -389.39675 0 265300 -389.39675 -389.39675 -0.0072159686 -0.027683058 0.013762901 -0.0077277497 -389.39675 0 265396 -389.39675 -389.39675 0.00017721063 -0.0067686256 0.011442705 -0.0041424477 -389.39675 0 Loop time of 0.966888 on 1 procs for 764 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 = -389.393687732 -389.396750192 -389.396750192 Force two-norm initial, final = 0.677027 1.6894e-05 Force max component initial, final = 0.54059 1.38229e-05 Final line search alpha, max atom move = 1 1.38229e-05 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74862 | 0.74862 | 0.74862 | 0.0 | 77.43 Neigh | 0.070383 | 0.070383 | 0.070383 | 0.0 | 7.28 Comm | 0.045626 | 0.045626 | 0.045626 | 0.0 | 4.72 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.07 Other | | 0.1015 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14530 ave 14530 max 14530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14530 Ave neighs/atom = 125.259 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 : 265396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265396 -389.38564 -389.38564 223.79575 229.35577 6.814148 435.21733 -389.38564 0 265400 -389.38592 -389.38592 -76.816085 -121.14741 -273.04348 163.74264 -389.38592 0 265500 -389.3883 -389.3883 -26.0626 -17.98934 -44.518768 -15.679693 -389.3883 0 265600 -389.38836 -389.38836 4.7202072 3.0394734 6.0629197 5.0582285 -389.38836 0 265700 -389.38837 -389.38837 0.0052717513 -0.019159063 0.040438311 -0.0054639942 -389.38837 0 265800 -389.38837 -389.38837 0.013904439 0.014147076 0.013851151 0.013715089 -389.38837 0 265900 -389.38837 -389.38837 0.034882154 0.025249675 0.044717702 0.034679086 -389.38837 0 265943 -389.38837 -389.38837 -0.0079413744 -0.010301158 -0.0058367394 -0.0076862258 -389.38837 0 Loop time of 0.477546 on 1 procs for 547 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 = -389.38564268 -389.388365185 -389.388365185 Force two-norm initial, final = 0.601969 1.74844e-05 Force max component initial, final = 0.525584 1.24462e-05 Final line search alpha, max atom move = 1 1.24462e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34103 | 0.34103 | 0.34103 | 0.0 | 71.41 Neigh | 0.043643 | 0.043643 | 0.043643 | 0.0 | 9.14 Comm | 0.012662 | 0.012662 | 0.012662 | 0.0 | 2.65 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.10 Other | | 0.07962 | | | 16.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14489 ave 14489 max 14489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14489 Ave neighs/atom = 124.905 Neighbor list builds = 79 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 : 265943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265943 -389.38517 -389.38517 252.74676 319.28145 13.073249 425.88559 -389.38517 0 266000 -389.38741 -389.38741 14.130279 12.860915 15.683537 13.846385 -389.38741 0 266100 -389.38758 -389.38758 -0.38571191 -0.6143622 -0.096003219 -0.44677032 -389.38758 0 266200 -389.38758 -389.38758 0.29276309 0.14667594 0.23815382 0.49345949 -389.38758 0 266300 -389.38758 -389.38758 -0.10455 -0.10853978 -0.10381132 -0.10129889 -389.38758 0 266400 -389.38758 -389.38758 0.017490344 -0.01913831 -0.13538597 0.20699532 -389.38758 0 266483 -389.38758 -389.38758 0.0042065491 0.0034544841 0.0058882676 0.0032768956 -389.38758 0 Loop time of 0.634215 on 1 procs for 540 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 = -389.385173945 -389.387578618 -389.387578618 Force two-norm initial, final = 0.64946 1.02789e-05 Force max component initial, final = 0.514603 7.12125e-06 Final line search alpha, max atom move = 1 7.12125e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54525 | 0.54525 | 0.54525 | 0.0 | 85.97 Neigh | 0.02504 | 0.02504 | 0.02504 | 0.0 | 3.95 Comm | 0.013262 | 0.013262 | 0.013262 | 0.0 | 2.09 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.08 Other | | 0.05006 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 266483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266483 -389.39186 -389.39186 180.13753 245.00775 3.6289645 291.77589 -389.39186 0 266500 -389.39252 -389.39252 -149.24427 -176.12857 -132.51196 -139.09228 -389.39252 0 266600 -389.39282 -389.39282 -0.25505711 0.50977334 -0.93867595 -0.33626873 -389.39282 0 266700 -389.39282 -389.39282 1.2171741 1.131021 0.76672802 1.7537734 -389.39282 0 266800 -389.39282 -389.39282 -0.17926032 -0.061572533 0.23175632 -0.70796474 -389.39282 0 266900 -389.39282 -389.39282 0.0037615988 0.0019646293 0.0005526572 0.0087675099 -389.39282 0 266963 -389.39282 -389.39282 -2.0839667e-05 -4.828614e-05 -6.4771891e-05 5.0539029e-05 -389.39282 0 Loop time of 0.629418 on 1 procs for 480 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 = -389.391857811 -389.392821385 -389.392821385 Force two-norm initial, final = 0.464407 8.39619e-07 Force max component initial, final = 0.352751 1.79284e-07 Final line search alpha, max atom move = 1 1.79284e-07 Iterations, force evaluations = 480 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52875 | 0.52875 | 0.52875 | 0.0 | 84.01 Neigh | 0.033277 | 0.033277 | 0.033277 | 0.0 | 5.29 Comm | 0.011093 | 0.011093 | 0.011093 | 0.0 | 1.76 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.07 Other | | 0.05578 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 266963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266963 -389.3963 -389.3963 69.933745 29.152107 -2.4085994 183.05773 -389.3963 0 267000 -389.39655 -389.39655 2.7494651 3.7735661 2.0066683 2.468161 -389.39655 0 267100 -389.39661 -389.39661 0.15901258 0.123257 0.10272489 0.25105586 -389.39661 0 267200 -389.39661 -389.39661 0.023331872 -0.012828208 0.06952977 0.013294053 -389.39661 0 267300 -389.39661 -389.39661 0.00085056307 0.00089822375 -0.00038301508 0.0020364806 -389.39661 0 267400 -389.39661 -389.39661 -3.3195589e-08 3.6432706e-06 -4.5503206e-06 8.0746325e-07 -389.39661 0 267500 -389.39661 -389.39661 4.3241042e-08 3.919995e-08 4.1221643e-08 4.9301532e-08 -389.39661 0 267525 -389.39661 -389.39661 -2.3218506e-08 -1.7250357e-08 -1.8519436e-08 -3.3885724e-08 -389.39661 0 Loop time of 0.693879 on 1 procs for 562 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396304962 -389.396613853 -389.396613853 Force two-norm initial, final = 0.225805 5.20998e-11 Force max component initial, final = 0.221386 4.09743e-11 Final line search alpha, max atom move = 1 4.09743e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55223 | 0.55223 | 0.55223 | 0.0 | 79.59 Neigh | 0.03475 | 0.03475 | 0.03475 | 0.0 | 5.01 Comm | 0.03745 | 0.03745 | 0.03745 | 0.0 | 5.40 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.07 Other | | 0.06883 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 267525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267525 -389.39616 -389.39616 76.924332 25.124802 7.5990016 198.04919 -389.39616 0 267600 -389.3965 -389.3965 -1.5305475 -1.4335924 -7.1585105 4.0004604 -389.3965 0 267700 -389.39651 -389.39651 -0.033974385 -0.10631158 -0.03903118 0.043419601 -389.39651 0 267800 -389.39651 -389.39651 -0.13652391 -0.045319998 -0.25082358 -0.11342814 -389.39651 0 267897 -389.39651 -389.39651 0.0083113015 0.0072181543 0.0095702261 0.0081455241 -389.39651 0 Loop time of 0.255889 on 1 procs for 372 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396159725 -389.396511732 -389.396511732 Force two-norm initial, final = 0.242835 1.75714e-05 Force max component initial, final = 0.239552 1.15791e-05 Final line search alpha, max atom move = 1 1.15791e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20574 | 0.20574 | 0.20574 | 0.0 | 80.40 Neigh | 0.014299 | 0.014299 | 0.014299 | 0.0 | 5.59 Comm | 0.0090082 | 0.0090082 | 0.0090082 | 0.0 | 3.52 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.13 Other | | 0.02645 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 267897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267897 -389.39268 -389.39268 89.681587 31.172633 18.71926 219.15287 -389.39268 0 267900 -389.39272 -389.39272 10.009083 11.295932 11.078221 7.6530953 -389.39272 0 268000 -389.39312 -389.39312 1.1204535 3.2113872 4.9416951 -4.7917217 -389.39312 0 268100 -389.39312 -389.39312 -0.36341673 -0.38265782 -0.35954932 -0.34804306 -389.39312 0 268200 -389.39312 -389.39312 -0.018042146 -0.02963198 -0.10404971 0.079555251 -389.39312 0 268300 -389.39312 -389.39312 -0.083072685 -0.09194127 -0.11411303 -0.043163751 -389.39312 0 268400 -389.39312 -389.39312 -0.00047138682 0.0037832056 -0.0012836978 -0.0039136682 -389.39312 0 268435 -389.39312 -389.39312 0.00048940324 0.00036829551 9.9792506e-05 0.0010001217 -389.39312 0 Loop time of 0.381865 on 1 procs for 538 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 = -389.3926815 -389.393121738 -389.393121738 Force two-norm initial, final = 0.269848 1.49664e-06 Force max component initial, final = 0.265126 1.20968e-06 Final line search alpha, max atom move = 1 1.20968e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30045 | 0.30045 | 0.30045 | 0.0 | 78.68 Neigh | 0.031856 | 0.031856 | 0.031856 | 0.0 | 8.34 Comm | 0.013264 | 0.013264 | 0.013264 | 0.0 | 3.47 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.12 Other | | 0.0357 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 268435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268435 -389.38778 -389.38778 30.506535 -102.40204 24.739968 169.18167 -389.38778 0 268500 -389.38801 -389.38801 12.567487 24.317322 1.1755638 12.209577 -389.38801 0 268600 -389.38803 -389.38803 -0.0019105125 0.00081005054 -0.025897201 0.019355613 -389.38803 0 268700 -389.38803 -389.38803 0.16478612 0.12663852 0.19238777 0.17533206 -389.38803 0 268800 -389.38803 -389.38803 -0.0021982305 -0.0022264384 -0.0022561432 -0.0021121099 -389.38803 0 268806 -389.38803 -389.38803 -9.3068119e-07 -6.1202292e-06 -2.4545649e-05 2.7873835e-05 -389.38803 0 Loop time of 0.498006 on 1 procs for 371 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 = -389.387782664 -389.388032984 -389.388032984 Force two-norm initial, final = 0.242251 6.24135e-07 Force max component initial, final = 0.204717 1.5274e-07 Final line search alpha, max atom move = 1 1.5274e-07 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41715 | 0.41715 | 0.41715 | 0.0 | 83.76 Neigh | 0.034153 | 0.034153 | 0.034153 | 0.0 | 6.86 Comm | 0.0090809 | 0.0090809 | 0.0090809 | 0.0 | 1.82 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.07 Other | | 0.03723 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 268806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268806 -389.38576 -389.38576 -66.43497 -264.85423 28.620392 36.92893 -389.38576 0 268900 -389.38597 -389.38597 -0.31611586 0.069785692 -0.67570771 -0.34242557 -389.38597 0 269000 -389.38597 -389.38597 -0.072356316 -0.052333412 -0.12468271 -0.04005283 -389.38597 0 269100 -389.38597 -389.38597 -0.1012984 -0.042822066 -0.039842245 -0.22123089 -389.38597 0 269200 -389.38597 -389.38597 -0.00024459165 -0.002705107 0.0040198411 -0.002048509 -389.38597 0 269300 -389.38597 -389.38597 -3.9111898e-05 -0.00035636644 0.0006591384 -0.00042010765 -389.38597 0 269400 -389.38597 -389.38597 -5.8360898e-08 -8.7134658e-08 1.1904502e-07 -2.0699306e-07 -389.38597 0 269500 -389.38597 -389.38597 -1.1413449e-07 7.6159238e-08 -1.8332979e-07 -2.3523292e-07 -389.38597 0 269565 -389.38597 -389.38597 6.5445245e-09 7.8288538e-09 8.1424733e-09 3.6622465e-09 -389.38597 0 Loop time of 0.978472 on 1 procs for 759 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 = -389.385764455 -389.385972695 -389.385972695 Force two-norm initial, final = 0.327725 1.95909e-11 Force max component initial, final = 0.320521 9.85154e-12 Final line search alpha, max atom move = 1 9.85154e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83534 | 0.83534 | 0.83534 | 0.0 | 85.37 Neigh | 0.0033031 | 0.0033031 | 0.0033031 | 0.0 | 0.34 Comm | 0.016012 | 0.016012 | 0.016012 | 0.0 | 1.64 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.07 Other | | 0.123 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 269565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269565 -389.38771 -389.38771 -80.381406 -219.00952 40.829401 -62.9641 -389.38771 0 269600 -389.38799 -389.38799 -2.2050596 -5.2312775 0.699872 -2.0837733 -389.38799 0 269700 -389.38799 -389.38799 -1.6584815 -1.5494984 -1.613486 -1.81246 -389.38799 0 269800 -389.388 -389.388 -1.1194663 -1.3695738 -0.86187415 -1.126951 -389.388 0 269900 -389.388 -389.388 -1.2572168 -1.3082626 -1.1263312 -1.3370566 -389.388 0 270000 -389.388 -389.388 -0.013391198 -0.022104709 -0.014112044 -0.0039568416 -389.388 0 270021 -389.388 -389.388 0.0011377694 -0.003968416 -0.0036641376 0.011045862 -389.388 0 Loop time of 0.275405 on 1 procs for 456 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 = -389.387705898 -389.387996756 -389.387996756 Force two-norm initial, final = 0.283557 2.93853e-05 Force max component initial, final = 0.265015 1.33647e-05 Final line search alpha, max atom move = 1 1.33647e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23596 | 0.23596 | 0.23596 | 0.0 | 85.68 Neigh | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.33 Comm | 0.0089822 | 0.0089822 | 0.0089822 | 0.0 | 3.26 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.04 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.16 Other | | 0.02901 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 270021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270021 -389.39181 -389.39181 -109.29783 -214.38108 40.396041 -153.90845 -389.39181 0 270100 -389.39234 -389.39234 -3.9324012 -5.8639989 -6.1840687 0.25086396 -389.39234 0 270200 -389.39234 -389.39234 0.062366532 0.83790875 0.11515637 -0.76596553 -389.39234 0 270300 -389.39234 -389.39234 -0.033883501 0.87202902 -0.98523362 0.011554095 -389.39234 0 270400 -389.39234 -389.39234 0.015012991 0.016339993 0.018154416 0.010544566 -389.39234 0 270500 -389.39234 -389.39234 0.0021889861 0.0019227069 0.0022324086 0.0024118429 -389.39234 0 270557 -389.39234 -389.39234 -4.2164086e-05 -4.0074385e-05 -4.0590581e-05 -4.5827293e-05 -389.39234 0 Loop time of 0.622855 on 1 procs for 536 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.391805634 -389.392341794 -389.392341794 Force two-norm initial, final = 0.327322 1.07702e-07 Force max component initial, final = 0.259378 5.54433e-08 Final line search alpha, max atom move = 1 5.54433e-08 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52315 | 0.52315 | 0.52315 | 0.0 | 83.99 Neigh | 0.014812 | 0.014812 | 0.014812 | 0.0 | 2.38 Comm | 0.027904 | 0.027904 | 0.027904 | 0.0 | 4.48 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.09 Other | | 0.05637 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 270557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270557 -389.40069 -389.40069 -159.84542 -289.10557 27.867795 -218.29849 -389.40069 0 270600 -389.40162 -389.40162 0.67461304 -6.4229719 -1.97751 10.424321 -389.40162 0 270700 -389.40166 -389.40166 -0.76683483 -3.3592446 -1.9830102 3.0417503 -389.40166 0 270800 -389.40166 -389.40166 -0.83467106 -0.28507684 -0.50552828 -1.7134081 -389.40166 0 270900 -389.40166 -389.40166 -0.052064111 -0.045527995 -0.084222503 -0.026441835 -389.40166 0 271000 -389.40166 -389.40166 -0.037260521 -0.032372607 -0.044102421 -0.035306535 -389.40166 0 271097 -389.40166 -389.40166 0.00010503198 9.1287803e-05 0.0001020278 0.00012178033 -389.40166 0 Loop time of 0.592618 on 1 procs for 540 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 = -389.400694831 -389.401661688 -389.401661688 Force two-norm initial, final = 0.444614 2.23384e-07 Force max component initial, final = 0.349716 1.47301e-07 Final line search alpha, max atom move = 1 1.47301e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49863 | 0.49863 | 0.49863 | 0.0 | 84.14 Neigh | 0.031617 | 0.031617 | 0.031617 | 0.0 | 5.34 Comm | 0.024595 | 0.024595 | 0.024595 | 0.0 | 4.15 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.08 Other | | 0.03721 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 271097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271097 -389.41548 -389.41548 -106.27325 -187.99692 54.747543 -185.57038 -389.41548 0 271100 -389.41554 -389.41554 30.658095 52.337756 -11.91393 51.550459 -389.41554 0 271200 -389.4162 -389.4162 0.15089527 1.939259 -0.3485472 -1.138026 -389.4162 0 271300 -389.41621 -389.41621 0.12352213 -0.097959055 0.32805422 0.14047123 -389.41621 0 271400 -389.41621 -389.41621 0.16772498 0.13097242 0.13786745 0.23433508 -389.41621 0 271500 -389.41621 -389.41621 -0.0014270113 -0.095498768 0.033901025 0.05731671 -389.41621 0 271581 -389.41621 -389.41621 1.4276828e-05 0.00080403193 0.00085765143 -0.0016188529 -389.41621 0 Loop time of 0.31938 on 1 procs for 484 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 = -389.41548037 -389.416205377 -389.416205377 Force two-norm initial, final = 0.331196 7.587e-06 Force max component initial, final = 0.227342 1.95771e-06 Final line search alpha, max atom move = 1 1.95771e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25471 | 0.25471 | 0.25471 | 0.0 | 79.75 Neigh | 0.020193 | 0.020193 | 0.020193 | 0.0 | 6.32 Comm | 0.011457 | 0.011457 | 0.011457 | 0.0 | 3.59 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.13 Other | | 0.03251 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14521 ave 14521 max 14521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14521 Ave neighs/atom = 125.181 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 : 271581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271581 -389.43237 -389.43237 -27.383091 -56.468372 91.392897 -117.0738 -389.43237 0 271600 -389.43263 -389.43263 -6.8669274 -15.418628 -5.4142468 0.23209283 -389.43263 0 271700 -389.43269 -389.43269 -0.025438717 0.13071957 -0.46925733 0.26222161 -389.43269 0 271800 -389.43269 -389.43269 -0.0019702224 -0.018667244 -0.030019824 0.042776401 -389.43269 0 271900 -389.43269 -389.43269 0.0017360302 -0.00047316231 0.01035113 -0.0046698765 -389.43269 0 271953 -389.43269 -389.43269 0.00040298313 0.00049887382 0.00019804576 0.00051202982 -389.43269 0 Loop time of 0.4212 on 1 procs for 372 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 = -389.432366573 -389.432688123 -389.432688123 Force two-norm initial, final = 0.195711 1.95039e-06 Force max component initial, final = 0.141543 6.19125e-07 Final line search alpha, max atom move = 1 6.19125e-07 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31987 | 0.31987 | 0.31987 | 0.0 | 75.94 Neigh | 0.021887 | 0.021887 | 0.021887 | 0.0 | 5.20 Comm | 0.0094185 | 0.0094185 | 0.0094185 | 0.0 | 2.24 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.08 Other | | 0.0696 | | | 16.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 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 : 271953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271953 -389.44796 -389.44796 31.288308 31.09401 108.72193 -45.95102 -389.44796 0 272000 -389.44803 -389.44803 -0.75995322 -1.1132415 -0.71383695 -0.45278119 -389.44803 0 272100 -389.44803 -389.44803 0.6338921 0.72914643 0.62159454 0.55093534 -389.44803 0 272200 -389.44803 -389.44803 0.046852812 -0.012166948 0.079669622 0.073055762 -389.44803 0 272300 -389.44803 -389.44803 0.012072069 0.0093139342 0.01532479 0.011577484 -389.44803 0 272347 -389.44803 -389.44803 -0.00078728448 -0.00056561379 -0.00057330483 -0.0012229348 -389.44803 0 Loop time of 0.514643 on 1 procs for 394 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.447959769 -389.448032308 -389.448032308 Force two-norm initial, final = 0.148583 4.20938e-06 Force max component initial, final = 0.131431 1.47861e-06 Final line search alpha, max atom move = 1 1.47861e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39612 | 0.39612 | 0.39612 | 0.0 | 76.97 Neigh | 0.025901 | 0.025901 | 0.025901 | 0.0 | 5.03 Comm | 0.0090337 | 0.0090337 | 0.0090337 | 0.0 | 1.76 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.07 Other | | 0.08313 | | | 16.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 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 : 272347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272347 -389.45961 -389.45961 22.134369 33.55554 73.736121 -40.888555 -389.45961 0 272400 -389.45964 -389.45964 0.53247644 1.1465247 0.20725056 0.24365412 -389.45964 0 272500 -389.45965 -389.45965 -0.10871819 -0.16069395 -0.056358498 -0.10910212 -389.45965 0 272600 -389.45965 -389.45965 -0.050353298 -0.0025323695 -0.10092747 -0.047600052 -389.45965 0 272700 -389.45965 -389.45965 0.06122033 0.082199258 0.039761255 0.061700478 -389.45965 0 272800 -389.45965 -389.45965 -0.00073744139 -0.0010338859 -0.00052054938 -0.00065788889 -389.45965 0 272880 -389.45965 -389.45965 -1.9421032e-05 0.00010007533 -9.991966e-05 -5.8418762e-05 -389.45965 0 Loop time of 0.747182 on 1 procs for 533 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 = -389.459612136 -389.459645822 -389.459645822 Force two-norm initial, final = 0.109995 1.89476e-07 Force max component initial, final = 0.0891383 1.20974e-07 Final line search alpha, max atom move = 1 1.20974e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65241 | 0.65241 | 0.65241 | 0.0 | 87.32 Neigh | 0.002779 | 0.002779 | 0.002779 | 0.0 | 0.37 Comm | 0.011894 | 0.011894 | 0.011894 | 0.0 | 1.59 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.07 Other | | 0.07946 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 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 : 272880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272880 -389.4651 -389.4651 -51.245036 -27.508837 12.329585 -138.55586 -389.4651 0 272900 -389.46523 -389.46523 8.3269529 8.316413 9.1002064 7.5642392 -389.46523 0 273000 -389.46537 -389.46537 1.299998 1.676384 0.75227382 1.4713362 -389.46537 0 273100 -389.46537 -389.46537 -0.11965183 -0.20507324 -0.095088865 -0.058793392 -389.46537 0 273200 -389.46537 -389.46537 -0.38858586 -0.46956482 -0.42250439 -0.27368838 -389.46537 0 273300 -389.46537 -389.46537 -0.013087608 -0.011005003 -0.025613617 -0.0026442042 -389.46537 0 273400 -389.46537 -389.46537 -0.010585817 -0.16341303 0.10140447 0.030251117 -389.46537 0 273500 -389.46537 -389.46537 -0.077820835 0.052956271 -0.17187699 -0.11454179 -389.46537 0 273541 -389.46537 -389.46537 0.0034907624 0.0031599846 -0.0002708393 0.0075831419 -389.46537 0 Loop time of 0.953974 on 1 procs for 661 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 = -389.465097839 -389.465374474 -389.465374474 Force two-norm initial, final = 0.172128 2.48209e-05 Force max component initial, final = 0.167497 9.1691e-06 Final line search alpha, max atom move = 1 9.1691e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74243 | 0.74243 | 0.74243 | 0.0 | 77.83 Neigh | 0.057715 | 0.057715 | 0.057715 | 0.0 | 6.05 Comm | 0.032224 | 0.032224 | 0.032224 | 0.0 | 3.38 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.07 Other | | 0.1208 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 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 : 273541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273541 -389.46431 -389.46431 -62.011076 -27.257519 11.30929 -170.085 -389.46431 0 273600 -389.46462 -389.46462 -2.0185999 3.5965373 -13.871251 4.2189139 -389.46462 0 273700 -389.46471 -389.46471 -0.41823874 -0.57982476 -0.24216891 -0.43272253 -389.46471 0 273800 -389.46471 -389.46471 -0.58243674 -0.48153806 -0.54502487 -0.72074731 -389.46471 0 273900 -389.46472 -389.46472 0.53227279 0.59903019 0.51614156 0.48164663 -389.46472 0 274000 -389.46472 -389.46472 0.34823899 0.32828177 0.20283794 0.51359725 -389.46472 0 274100 -389.46472 -389.46472 0.048744801 0.056833739 0.069867649 0.019533016 -389.46472 0 274200 -389.46472 -389.46472 0.017873006 0.022463852 0.023257324 0.0078978417 -389.46472 0 274300 -389.46472 -389.46472 0.00025336689 0.0027499734 -0.0016578709 -0.00033200194 -389.46472 0 274400 -389.46472 -389.46472 -7.3615619e-06 -7.960471e-06 -6.7881191e-06 -7.3360956e-06 -389.46472 0 274417 -389.46472 -389.46472 1.5641766e-05 1.5696952e-05 1.6364188e-05 1.4864159e-05 -389.46472 0 Loop time of 1.20586 on 1 procs for 876 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.464314523 -389.464715147 -389.464715147 Force two-norm initial, final = 0.209889 3.28813e-08 Force max component initial, final = 0.20557 1.97696e-08 Final line search alpha, max atom move = 1 1.97696e-08 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0193 | 1.0193 | 1.0193 | 0.0 | 84.53 Neigh | 0.035357 | 0.035357 | 0.035357 | 0.0 | 2.93 Comm | 0.0362 | 0.0362 | 0.0362 | 0.0 | 3.00 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.07 Other | | 0.114 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 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 : 274417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274417 -389.45679 -389.45679 -5.5167599 12.025154 31.149292 -59.724726 -389.45679 0 274500 -389.45696 -389.45696 -0.27848582 -0.32678967 -0.26608575 -0.24258203 -389.45696 0 274600 -389.45696 -389.45696 -0.09709281 0.053501547 -0.11153592 -0.23324405 -389.45696 0 274700 -389.45696 -389.45696 -0.05480892 -0.0020454496 -0.058938157 -0.10344315 -389.45696 0 274800 -389.45696 -389.45696 -0.028734989 -0.029891947 -0.032096534 -0.024216487 -389.45696 0 274824 -389.45696 -389.45696 0.0087420322 0.013186991 0.013538509 -0.00049940376 -389.45696 0 Loop time of 0.555318 on 1 procs for 407 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.456789268 -389.456957793 -389.456957793 Force two-norm initial, final = 0.0932885 2.4135e-05 Force max component initial, final = 0.0721658 1.63576e-05 Final line search alpha, max atom move = 1 1.63576e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47507 | 0.47507 | 0.47507 | 0.0 | 85.55 Neigh | 0.0029275 | 0.0029275 | 0.0029275 | 0.0 | 0.53 Comm | 0.02147 | 0.02147 | 0.02147 | 0.0 | 3.87 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.07 Other | | 0.05537 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14512 ave 14512 max 14512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14512 Ave neighs/atom = 125.103 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 : 274824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274824 -389.44215 -389.44215 61.704996 63.450395 52.967905 68.696687 -389.44215 0 274900 -389.44277 -389.44277 2.0927464 1.5462115 3.2130505 1.5189772 -389.44277 0 275000 -389.44278 -389.44278 0.084699499 0.17700047 0.062591443 0.014506582 -389.44278 0 275100 -389.44278 -389.44278 0.31487419 0.25778825 0.31270478 0.37412956 -389.44278 0 275200 -389.44278 -389.44278 0.014680637 0.007589567 0.024146954 0.01230539 -389.44278 0 275300 -389.44278 -389.44278 -0.07916995 -0.079766731 -0.074970854 -0.082772266 -389.44278 0 275395 -389.44278 -389.44278 0.012865304 0.010949717 0.01493092 0.012715274 -389.44278 0 Loop time of 0.836562 on 1 procs for 571 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 = -389.442146359 -389.442782203 -389.442782203 Force two-norm initial, final = 0.148064 3.10921e-05 Force max component initial, final = 0.0830062 1.80448e-05 Final line search alpha, max atom move = 1 1.80448e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69089 | 0.69089 | 0.69089 | 0.0 | 82.59 Neigh | 0.016304 | 0.016304 | 0.016304 | 0.0 | 1.95 Comm | 0.014212 | 0.014212 | 0.014212 | 0.0 | 1.70 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.01 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.07 Other | | 0.1145 | | | 13.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 275395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275395 -389.42376 -389.42376 119.25013 131.39645 73.535299 152.81864 -389.42376 0 275400 -389.42455 -389.42455 -33.604056 -16.524613 -68.650337 -15.637218 -389.42455 0 275500 -389.42491 -389.42491 0.69853072 0.69816048 0.69751337 0.6999183 -389.42491 0 275600 -389.42491 -389.42491 -0.10300208 -0.081920623 0.0017965335 -0.22888214 -389.42491 0 275700 -389.42491 -389.42491 -0.2399656 -0.16649131 -0.054227542 -0.49917793 -389.42491 0 275800 -389.42491 -389.42491 0.052626725 0.05136741 0.054727807 0.051784958 -389.42491 0 275875 -389.42491 -389.42491 0.0084726686 0.00011653061 0.023885093 0.0014163821 -389.42491 0 Loop time of 0.681728 on 1 procs for 480 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 = -389.423759294 -389.424907282 -389.424907282 Force two-norm initial, final = 0.275335 2.89814e-05 Force max component initial, final = 0.184686 2.88753e-05 Final line search alpha, max atom move = 1 2.88753e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54753 | 0.54753 | 0.54753 | 0.0 | 80.31 Neigh | 0.026506 | 0.026506 | 0.026506 | 0.0 | 3.89 Comm | 0.019016 | 0.019016 | 0.019016 | 0.0 | 2.79 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.07 Other | | 0.08811 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 275875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275875 -389.40528 -389.40528 167.30374 212.38937 90.590035 198.93182 -389.40528 0 275900 -389.40661 -389.40661 -3.5606285 -5.0558353 -8.0510967 2.4250465 -389.40661 0 276000 -389.40674 -389.40674 -0.75940757 -0.079619138 -1.3368023 -0.86180129 -389.40674 0 276100 -389.40674 -389.40674 -0.24819221 -0.47405947 -0.66639244 0.39587528 -389.40674 0 276200 -389.40674 -389.40674 -0.0087250731 -0.066193258 -0.039712996 0.079731034 -389.40674 0 276300 -389.40674 -389.40674 -0.00011579755 -0.00083724447 -0.0016849264 0.0021747782 -389.40674 0 276343 -389.40674 -389.40674 0.0010083339 -2.4314936e-06 0.0016155248 0.0014119084 -389.40674 0 Loop time of 0.66139 on 1 procs for 468 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 = -389.405280274 -389.406737501 -389.406737501 Force two-norm initial, final = 0.383489 3.41131e-06 Force max component initial, final = 0.256748 1.95372e-06 Final line search alpha, max atom move = 1 1.95372e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51363 | 0.51363 | 0.51363 | 0.0 | 77.66 Neigh | 0.021636 | 0.021636 | 0.021636 | 0.0 | 3.27 Comm | 0.024472 | 0.024472 | 0.024472 | 0.0 | 3.70 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.07 Other | | 0.1011 | | | 15.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 276343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276343 -389.38922 -389.38922 174.2273 228.4084 84.871029 209.40248 -389.38922 0 276400 -389.39058 -389.39058 -13.958431 0.25127871 -21.577306 -20.549267 -389.39058 0 276500 -389.39062 -389.39062 -4.3051898 -9.8439792 -8.2579784 5.1863881 -389.39062 0 276600 -389.39062 -389.39062 -0.3914402 -0.28099834 -0.45212674 -0.44119552 -389.39062 0 276700 -389.39062 -389.39062 -0.03396313 0.055964261 -0.46044371 0.30259006 -389.39062 0 276800 -389.39062 -389.39062 -0.00049075077 -0.0011445216 0.00058016469 -0.00090789538 -389.39062 0 276870 -389.39062 -389.39062 0.00020050988 9.3723062e-05 0.00028417936 0.0002236272 -389.39062 0 Loop time of 0.434702 on 1 procs for 527 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.389219746 -389.390623012 -389.390623012 Force two-norm initial, final = 0.402648 4.94616e-07 Force max component initial, final = 0.2762 3.43781e-07 Final line search alpha, max atom move = 1 3.43781e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31018 | 0.31018 | 0.31018 | 0.0 | 71.36 Neigh | 0.075114 | 0.075114 | 0.075114 | 0.0 | 17.28 Comm | 0.012717 | 0.012717 | 0.012717 | 0.0 | 2.93 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.11 Other | | 0.03613 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 276870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276870 -389.37341 -389.37341 88.754276 82.951515 22.156619 161.15469 -389.37341 0 276900 -389.37417 -389.37417 -13.897769 -10.086249 -16.073102 -15.533956 -389.37417 0 277000 -389.37423 -389.37423 2.2997897 2.1168837 4.0055268 0.7769586 -389.37423 0 277100 -389.37423 -389.37423 -0.28467611 -0.29067812 -0.24765388 -0.31569631 -389.37423 0 277161 -389.37423 -389.37423 -0.0081866144 -0.0081572306 -0.0079131808 -0.0084894318 -389.37423 0 Loop time of 0.1887 on 1 procs for 291 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 = -389.373410497 -389.374227663 -389.374227663 Force two-norm initial, final = 0.23564 1.71796e-05 Force max component initial, final = 0.194935 1.02684e-05 Final line search alpha, max atom move = 1 1.02684e-05 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14779 | 0.14779 | 0.14779 | 0.0 | 78.32 Neigh | 0.016308 | 0.016308 | 0.016308 | 0.0 | 8.64 Comm | 0.0066307 | 0.0066307 | 0.0066307 | 0.0 | 3.51 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.03 Modify | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.13 Other | | 0.01766 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 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 : 277161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277161 -389.35541 -389.35541 48.82721 48.949036 -43.157257 140.68985 -389.35541 0 277200 -389.35596 -389.35596 7.6992571 7.6934906 8.2431711 7.1611096 -389.35596 0 277300 -389.35601 -389.35601 -0.021488945 -0.0055043259 -0.020115101 -0.038847409 -389.35601 0 277400 -389.35601 -389.35601 0.045431927 0.041219136 0.047135404 0.047941243 -389.35601 0 277500 -389.35601 -389.35601 0.00027407285 -0.0054116967 0.0045421255 0.0016917897 -389.35601 0 277539 -389.35601 -389.35601 0.00031794909 0.00045663951 -0.00063478054 0.0011319883 -389.35601 0 Loop time of 0.394812 on 1 procs for 378 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.3554136 -389.356005923 -389.356005923 Force two-norm initial, final = 0.199506 3.80676e-06 Force max component initial, final = 0.17021 1.36937e-06 Final line search alpha, max atom move = 1 1.36937e-06 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31779 | 0.31779 | 0.31779 | 0.0 | 80.49 Neigh | 0.01212 | 0.01212 | 0.01212 | 0.0 | 3.07 Comm | 0.023525 | 0.023525 | 0.023525 | 0.0 | 5.96 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.09 Other | | 0.04097 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 33 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 : 277539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277539 -389.33861 -389.33861 48.131873 96.831477 -89.973557 137.5377 -389.33861 0 277600 -389.3391 -389.3391 -1.3942719 7.0230458 -10.496826 -0.70903518 -389.3391 0 277700 -389.33913 -389.33913 0.77821555 0.7957716 0.8432921 0.69558295 -389.33913 0 277800 -389.33914 -389.33914 0.30474107 0.26825594 0.4143756 0.23159167 -389.33914 0 277900 -389.33914 -389.33914 0.00097939207 0.0020163846 0.0065911517 -0.0056693601 -389.33914 0 278000 -389.33914 -389.33914 -2.6421967e-07 3.7919252e-06 -4.607823e-06 2.3238732e-08 -389.33914 0 278100 -389.33914 -389.33914 -4.6784838e-06 -6.8187676e-06 -2.4397101e-06 -4.7769736e-06 -389.33914 0 278190 -389.33914 -389.33914 -3.0749287e-08 -1.8439868e-07 9.3936311e-08 -1.7854962e-09 -389.33914 0 Loop time of 0.911202 on 1 procs for 651 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 = -389.338610126 -389.339135011 -389.339135011 Force two-norm initial, final = 0.238412 2.51568e-10 Force max component initial, final = 0.166419 2.23126e-10 Final line search alpha, max atom move = 1 2.23126e-10 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76373 | 0.76373 | 0.76373 | 0.0 | 83.82 Neigh | 0.026023 | 0.026023 | 0.026023 | 0.0 | 2.86 Comm | 0.035079 | 0.035079 | 0.035079 | 0.0 | 3.85 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.013347 | 0.013347 | 0.013347 | 0.0 | 1.46 Other | | 0.07289 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 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 : 278190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278190 -389.32669 -389.32669 87.81235 203.59975 -97.466595 157.3039 -389.32669 0 278200 -389.32707 -389.32707 69.758478 54.614071 92.868068 61.793295 -389.32707 0 278300 -389.32731 -389.32731 -1.8255596 -1.6615598 -4.3002519 0.48513278 -389.32731 0 278400 -389.32732 -389.32732 0.032864541 0.032982715 0.026699116 0.038911792 -389.32732 0 278500 -389.32732 -389.32732 -3.3999103e-05 -4.5913993e-05 -0.00016816657 0.00011208325 -389.32732 0 278553 -389.32732 -389.32732 -0.00040504839 -0.00040741733 -0.00048937764 -0.0003183502 -389.32732 0 Loop time of 0.28238 on 1 procs for 363 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 = -389.326691016 -389.3273177 -389.3273177 Force two-norm initial, final = 0.338009 8.83145e-07 Force max component initial, final = 0.246389 5.92539e-07 Final line search alpha, max atom move = 1 5.92539e-07 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23293 | 0.23293 | 0.23293 | 0.0 | 82.49 Neigh | 0.014313 | 0.014313 | 0.014313 | 0.0 | 5.07 Comm | 0.0082846 | 0.0082846 | 0.0082846 | 0.0 | 2.93 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.06 Modify | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.13 Other | | 0.02633 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 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 : 278553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278553 -389.32266 -389.32266 121.82331 269.85077 -79.656845 175.276 -389.32266 0 278600 -389.32324 -389.32324 0.55549221 18.279674 -19.278984 2.6657869 -389.32324 0 278700 -389.32335 -389.32335 -0.10929922 -0.041968034 -0.16974934 -0.11618028 -389.32335 0 278800 -389.32335 -389.32335 -0.84086557 -1.3827545 -0.4291968 -0.7106454 -389.32335 0 278900 -389.32335 -389.32335 -0.53751565 -0.10408782 -1.2178093 -0.29064979 -389.32335 0 279000 -389.32335 -389.32335 -0.0086192164 -0.02022812 -0.038091171 0.032461642 -389.32335 0 279100 -389.32335 -389.32335 0.083069967 0.082043923 0.071150441 0.096015537 -389.32335 0 279200 -389.32335 -389.32335 0.058199854 0.056686943 0.043457923 0.074454696 -389.32335 0 279241 -389.32335 -389.32335 0.015183532 0.023065438 0.020350054 0.0021351027 -389.32335 0 Loop time of 0.638231 on 1 procs for 688 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 = -389.322655761 -389.323349573 -389.323349573 Force two-norm initial, final = 0.404782 4.81894e-05 Force max component initial, final = 0.326637 2.79194e-05 Final line search alpha, max atom move = 1 2.79194e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52282 | 0.52282 | 0.52282 | 0.0 | 81.92 Neigh | 0.026322 | 0.026322 | 0.026322 | 0.0 | 4.12 Comm | 0.017913 | 0.017913 | 0.017913 | 0.0 | 2.81 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.11 Other | | 0.07037 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 279241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279241 -389.32406 -389.32406 51.135568 77.24111 -53.80859 129.97418 -389.32406 0 279300 -389.3243 -389.3243 2.5206998 3.3453208 1.5377318 2.6790467 -389.3243 0 279400 -389.32434 -389.32434 -1.0669626 -1.0515419 -1.2625695 -0.88677632 -389.32434 0 279500 -389.32434 -389.32434 -0.93720173 -1.1425241 -0.94533168 -0.72374945 -389.32434 0 279600 -389.32434 -389.32434 -0.29889719 -0.69375269 0.27814682 -0.48108569 -389.32434 0 279700 -389.32434 -389.32434 0.38796439 0.26606085 0.38099226 0.51684006 -389.32434 0 279800 -389.32434 -389.32434 0.046521731 0.036981668 0.083476444 0.019107081 -389.32434 0 279845 -389.32434 -389.32434 -0.011062432 -0.018174858 -0.013368972 -0.0016434667 -389.32434 0 Loop time of 0.829443 on 1 procs for 604 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.324062561 -389.324343942 -389.324343942 Force two-norm initial, final = 0.196006 3.3904e-05 Force max component initial, final = 0.157372 2.20093e-05 Final line search alpha, max atom move = 1 2.20093e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6691 | 0.6691 | 0.6691 | 0.0 | 80.67 Neigh | 0.034844 | 0.034844 | 0.034844 | 0.0 | 4.20 Comm | 0.045567 | 0.045567 | 0.045567 | 0.0 | 5.49 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.08 Other | | 0.07919 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 279845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279845 -389.32483 -389.32483 41.212471 12.433674 -22.550755 133.75449 -389.32483 0 279900 -389.32505 -389.32505 -1.4367449 -0.94022742 -1.0773171 -2.2926902 -389.32505 0 280000 -389.3251 -389.3251 0.027606728 0.29770068 0.31692285 -0.53180334 -389.3251 0 280100 -389.3251 -389.3251 -0.0041510387 -0.027603394 0.022205952 -0.0070556736 -389.3251 0 280200 -389.3251 -389.3251 0.025411443 0.028932531 -0.020882505 0.068184302 -389.3251 0 280249 -389.3251 -389.3251 0.0023079999 0.0089375478 0.0064903084 -0.0085038565 -389.3251 0 Loop time of 0.419467 on 1 procs for 404 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 = -389.324826675 -389.32509578 -389.32509578 Force two-norm initial, final = 0.165817 2.97269e-05 Force max component initial, final = 0.161978 1.08263e-05 Final line search alpha, max atom move = 1 1.08263e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34832 | 0.34832 | 0.34832 | 0.0 | 83.04 Neigh | 0.02718 | 0.02718 | 0.02718 | 0.0 | 6.48 Comm | 0.011432 | 0.011432 | 0.011432 | 0.0 | 2.73 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.11 Other | | 0.03201 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 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 : 280249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280249 -389.32513 -389.32513 72.173135 41.918054 12.396387 162.20497 -389.32513 0 280300 -389.32547 -389.32547 -12.68627 -17.857448 -16.751628 -3.4497331 -389.32547 0 280400 -389.32551 -389.32551 1.9162437 2.9015498 1.7896552 1.057526 -389.32551 0 280500 -389.32552 -389.32552 1.1496791 1.2730588 0.17507662 2.000902 -389.32552 0 280600 -389.32552 -389.32552 1.8879776 1.3981854 2.3080701 1.9576774 -389.32552 0 280700 -389.32552 -389.32552 0.0079878747 -0.13154814 0.1988782 -0.043366443 -389.32552 0 280800 -389.32552 -389.32552 -0.013728468 -0.045392462 0.057081618 -0.05287456 -389.32552 0 280900 -389.32552 -389.32552 -0.021066055 -0.045520925 -0.02961941 0.011942169 -389.32552 0 280909 -389.32552 -389.32552 0.0060270484 0.031065692 -0.037551942 0.024567395 -389.32552 0 Loop time of 0.520189 on 1 procs for 660 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 = -389.325129967 -389.325521711 -389.325521711 Force two-norm initial, final = 0.204312 7.11839e-05 Force max component initial, final = 0.196468 4.55023e-05 Final line search alpha, max atom move = 1 4.55023e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40379 | 0.40379 | 0.40379 | 0.0 | 77.62 Neigh | 0.027461 | 0.027461 | 0.027461 | 0.0 | 5.28 Comm | 0.017866 | 0.017866 | 0.017866 | 0.0 | 3.43 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.14 Other | | 0.07022 | | | 13.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 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 : 280909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280909 -389.32583 -389.32583 58.727085 8.5140726 47.058075 120.60911 -389.32583 0 281000 -389.32598 -389.32598 -3.1303097 -5.0295598 -3.6947876 -0.6665816 -389.32598 0 281100 -389.32599 -389.32599 0.50204094 0.53888048 0.50720001 0.46004234 -389.32599 0 281200 -389.32599 -389.32599 0.010520206 0.020628835 -0.031106353 0.042038137 -389.32599 0 281300 -389.32599 -389.32599 0.013227505 0.017397453 0.0087075816 0.013577482 -389.32599 0 281400 -389.32599 -389.32599 3.8831508e-06 4.5329676e-05 -0.00012066865 8.6988427e-05 -389.32599 0 281490 -389.32599 -389.32599 6.6292824e-08 2.6099037e-07 1.3321152e-07 -1.9532342e-07 -389.32599 0 Loop time of 0.486084 on 1 procs for 581 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 = -389.325828777 -389.325989381 -389.325989381 Force two-norm initial, final = 0.157744 1.03958e-09 Force max component initial, final = 0.146124 3.16283e-10 Final line search alpha, max atom move = 1 3.16283e-10 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39322 | 0.39322 | 0.39322 | 0.0 | 80.90 Neigh | 0.018405 | 0.018405 | 0.018405 | 0.0 | 3.79 Comm | 0.014303 | 0.014303 | 0.014303 | 0.0 | 2.94 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.11 Other | | 0.0595 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14446 ave 14446 max 14446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14446 Ave neighs/atom = 124.534 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 : 281490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281490 -389.32955 -389.32955 -63.3482 -197.33734 70.784491 -63.491751 -389.32955 0 281500 -389.3297 -389.3297 21.570364 28.584353 8.812908 27.313832 -389.3297 0 281600 -389.32978 -389.32978 5.321892 7.4216382 9.2648612 -0.72082323 -389.32978 0 281700 -389.32978 -389.32978 0.013083534 0.22560906 -0.033523062 -0.1528354 -389.32978 0 281800 -389.32978 -389.32978 0.0023303045 0.0030429819 0.00027884309 0.0036690886 -389.32978 0 281900 -389.32978 -389.32978 6.2871716e-08 1.7443996e-08 2.4749404e-08 1.4642175e-07 -389.32978 0 282000 -389.32978 -389.32978 8.5197668e-10 -1.5124772e-09 -4.4536208e-09 8.5220281e-09 -389.32978 0 282018 -389.32978 -389.32978 -1.1620552e-08 -1.4373219e-08 -1.5260413e-08 -5.2280227e-09 -389.32978 0 Loop time of 0.762426 on 1 procs for 528 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 = -389.329545566 -389.329776035 -389.329776035 Force two-norm initial, final = 0.267515 2.672e-11 Force max component initial, final = 0.239123 1.8485e-11 Final line search alpha, max atom move = 1 1.8485e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53788 | 0.53788 | 0.53788 | 0.0 | 70.55 Neigh | 0.053597 | 0.053597 | 0.053597 | 0.0 | 7.03 Comm | 0.045286 | 0.045286 | 0.045286 | 0.0 | 5.94 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.07 Other | | 0.125 | | | 16.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14438 Ave neighs/atom = 124.466 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 : 282018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282018 -389.34002 -389.34002 -107.70742 -219.15572 74.50293 -178.46946 -389.34002 0 282100 -389.34072 -389.34072 1.9789057 1.7965145 2.1898858 1.9503168 -389.34072 0 282200 -389.34073 -389.34073 0.26211247 0.22138441 0.27571775 0.28923525 -389.34073 0 282300 -389.34073 -389.34073 0.00022479195 -0.0053975159 0.02085449 -0.014782599 -389.34073 0 282400 -389.34073 -389.34073 -0.00062217187 -0.0006171131 -0.00054754489 -0.00070185763 -389.34073 0 282500 -389.34073 -389.34073 4.2856756e-08 -8.0280032e-07 5.4203422e-07 3.8933637e-07 -389.34073 0 282525 -389.34073 -389.34073 2.794049e-09 2.2737345e-08 6.2793168e-08 -7.7148366e-08 -389.34073 0 Loop time of 0.618071 on 1 procs for 507 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.340022038 -389.340727803 -389.340727803 Force two-norm initial, final = 0.357825 1.96483e-10 Force max component initial, final = 0.265521 9.34761e-11 Final line search alpha, max atom move = 1 9.34761e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50316 | 0.50316 | 0.50316 | 0.0 | 81.41 Neigh | 0.015719 | 0.015719 | 0.015719 | 0.0 | 2.54 Comm | 0.024964 | 0.024964 | 0.024964 | 0.0 | 4.04 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.07 Other | | 0.07372 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 282525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282525 -389.35595 -389.35595 -105.30378 -136.44214 47.66406 -227.13325 -389.35595 0 282600 -389.35691 -389.35691 3.2386417 0.99857624 5.7152438 3.0021051 -389.35691 0 282700 -389.35694 -389.35694 -1.0996181 -0.78133198 -1.8943238 -0.62319844 -389.35694 0 282800 -389.35694 -389.35694 -0.50622227 -0.75144297 -0.39071228 -0.37651155 -389.35694 0 282900 -389.35694 -389.35694 -0.0031354593 0.22424816 -0.57053435 0.33687982 -389.35694 0 283000 -389.35694 -389.35694 0.28605321 0.27586153 0.34735984 0.23493826 -389.35694 0 283100 -389.35694 -389.35694 0.0095473515 -0.020589252 -0.013155799 0.062387105 -389.35694 0 283200 -389.35694 -389.35694 0.00077188298 0.001988141 -0.00083841817 0.0011659261 -389.35694 0 283300 -389.35694 -389.35694 0.0017081671 0.0021184645 0.0015044754 0.0015015615 -389.35694 0 283344 -389.35694 -389.35694 6.3915812e-06 1.3970849e-06 6.7874108e-06 1.0990248e-05 -389.35694 0 Loop time of 0.671916 on 1 procs for 819 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 = -389.355951914 -389.356937887 -389.356937887 Force two-norm initial, final = 0.331345 2.76273e-08 Force max component initial, final = 0.27511 1.33142e-08 Final line search alpha, max atom move = 1 1.33142e-08 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55736 | 0.55736 | 0.55736 | 0.0 | 82.95 Neigh | 0.018378 | 0.018378 | 0.018378 | 0.0 | 2.74 Comm | 0.025685 | 0.025685 | 0.025685 | 0.0 | 3.82 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.11 Other | | 0.06959 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14468 ave 14468 max 14468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14468 Ave neighs/atom = 124.724 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 : 283344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283344 -389.37335 -389.37335 -117.28032 -90.545509 -2.3462433 -258.94922 -389.37335 0 283400 -389.37447 -389.37447 -13.362473 -19.394178 -19.219361 -1.4738806 -389.37447 0 283500 -389.37464 -389.37464 1.2926973 1.8169366 2.0731103 -0.011954894 -389.37464 0 283600 -389.37465 -389.37465 0.81619804 1.1045556 0.49930749 0.84473101 -389.37465 0 283700 -389.37465 -389.37465 4.843805 6.0712782 3.1193509 5.3407858 -389.37465 0 283800 -389.37465 -389.37465 0.018564773 -0.047586887 0.032231473 0.071049733 -389.37465 0 283900 -389.37465 -389.37465 0.0082918455 0.0087457391 -0.007360413 0.02349021 -389.37465 0 284000 -389.37465 -389.37465 0.0067603398 -0.029588948 0.026241092 0.023628875 -389.37465 0 284100 -389.37465 -389.37465 -0.0049303271 -0.038600991 0.03694263 -0.01313262 -389.37465 0 284200 -389.37465 -389.37465 -0.00010673585 -0.00038285329 -0.00017622894 0.00023887469 -389.37465 0 284249 -389.37465 -389.37465 7.4865971e-06 -0.00020100469 9.7469807e-05 0.00012599468 -389.37465 0 Loop time of 0.595341 on 1 procs for 905 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 = -389.373351973 -389.374651185 -389.374651185 Force two-norm initial, final = 0.339132 3.10792e-07 Force max component initial, final = 0.313552 2.43291e-07 Final line search alpha, max atom move = 1 2.43291e-07 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48633 | 0.48633 | 0.48633 | 0.0 | 81.69 Neigh | 0.025534 | 0.025534 | 0.025534 | 0.0 | 4.29 Comm | 0.020606 | 0.020606 | 0.020606 | 0.0 | 3.46 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.03 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.14 Other | | 0.0619 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 284249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284249 -389.38915 -389.38915 -130.25803 -84.459151 -33.808248 -272.5067 -389.38915 0 284300 -389.39053 -389.39053 -24.603086 -15.580404 -33.136301 -25.092554 -389.39053 0 284400 -389.39068 -389.39068 0.52662862 0.57973319 0.4475141 0.55263855 -389.39068 0 284500 -389.39069 -389.39069 -0.034358124 0.41879468 -0.14459642 -0.37727263 -389.39069 0 284600 -389.39069 -389.39069 -0.047980708 -0.050924681 -0.033356845 -0.059660599 -389.39069 0 284700 -389.39069 -389.39069 0.08563971 0.078800792 0.099211312 0.078907026 -389.39069 0 284800 -389.39069 -389.39069 7.977921e-05 -5.0658648e-05 0.000308726 -1.8729717e-05 -389.39069 0 284807 -389.39069 -389.39069 0.00014095498 -5.4677508e-05 0.00011620435 0.00036133809 -389.39069 0 Loop time of 0.377468 on 1 procs for 558 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 = -389.389147696 -389.390692806 -389.390692806 Force two-norm initial, final = 0.356121 4.82446e-07 Force max component initial, final = 0.329861 4.37494e-07 Final line search alpha, max atom move = 1 4.37494e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29257 | 0.29257 | 0.29257 | 0.0 | 77.51 Neigh | 0.033395 | 0.033395 | 0.033395 | 0.0 | 8.85 Comm | 0.013732 | 0.013732 | 0.013732 | 0.0 | 3.64 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.13 Other | | 0.03718 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 284807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284807 -389.40425 -389.40425 -209.44959 -223.29323 -81.876165 -323.17938 -389.40425 0 284900 -389.40656 -389.40656 -2.3605429 -2.3231413 -2.8640481 -1.8944393 -389.40656 0 285000 -389.40659 -389.40659 0.34044777 -0.14022054 0.12947919 1.0320847 -389.40659 0 285100 -389.40659 -389.40659 -0.034530651 -0.053469165 -0.029243438 -0.02087935 -389.40659 0 285200 -389.40659 -389.40659 -0.010826716 -0.0037787339 -0.017523062 -0.011178353 -389.40659 0 285299 -389.40659 -389.40659 0.0017237155 0.0016097868 0.0017691046 0.001792255 -389.40659 0 Loop time of 0.547301 on 1 procs for 492 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 = -389.404245926 -389.406594622 -389.406594622 Force two-norm initial, final = 0.495561 3.65038e-06 Force max component initial, final = 0.391059 2.16895e-06 Final line search alpha, max atom move = 1 2.16895e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46841 | 0.46841 | 0.46841 | 0.0 | 85.59 Neigh | 0.02144 | 0.02144 | 0.02144 | 0.0 | 3.92 Comm | 0.011672 | 0.011672 | 0.011672 | 0.0 | 2.13 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.09 Other | | 0.04525 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 285299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285299 -389.42262 -389.42262 -221.41911 -244.57376 -92.047682 -327.63587 -389.42262 0 285300 -389.42268 -389.42268 33.801872 20.951349 128.08842 -47.634153 -389.42268 0 285400 -389.42511 -389.42511 -1.4763235 0.59666282 -5.0178523 -0.0077811015 -389.42511 0 285500 -389.42512 -389.42512 0.50389533 -1.87142 2.5047294 0.8783765 -389.42512 0 285600 -389.42512 -389.42512 -0.0014523542 0.0041289739 -0.0024283334 -0.0060577032 -389.42512 0 285676 -389.42512 -389.42512 0.00058482086 0.0016529193 -0.0055895075 0.0056910508 -389.42512 0 Loop time of 0.461863 on 1 procs for 377 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 = -389.422618289 -389.425115501 -389.425115501 Force two-norm initial, final = 0.517933 1.07684e-05 Force max component initial, final = 0.396258 6.88371e-06 Final line search alpha, max atom move = 1 6.88371e-06 Iterations, force evaluations = 377 753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32958 | 0.32958 | 0.32958 | 0.0 | 71.36 Neigh | 0.044981 | 0.044981 | 0.044981 | 0.0 | 9.74 Comm | 0.0085835 | 0.0085835 | 0.0085835 | 0.0 | 1.86 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.07 Other | | 0.07833 | | | 16.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 41 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285676 -389.44247 -389.44247 -242.63226 -206.15986 -69.865936 -451.87097 -389.44247 0 285700 -389.4457 -389.4457 46.234682 51.260227 71.732014 15.711805 -389.4457 0 285800 -389.44732 -389.44732 -1.8472619 -1.9822988 -3.1187178 -0.44076908 -389.44732 0 285900 -389.44736 -389.44736 -1.5611916 -1.0057899 -2.0924842 -1.5853009 -389.44736 0 286000 -389.44736 -389.44736 -0.62577334 -0.36308037 -0.86652116 -0.64771848 -389.44736 0 286100 -389.44737 -389.44737 -0.10564475 -0.22449217 0.0098764078 -0.10231848 -389.44737 0 286155 -389.44737 -389.44737 -0.00065195551 -0.00038210155 -0.0003184014 -0.0012553636 -389.44737 0 Loop time of 0.421715 on 1 procs for 479 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442473469 -389.447366689 -389.447366689 Force two-norm initial, final = 0.616571 6.85124e-06 Force max component initial, final = 0.54624 1.57716e-06 Final line search alpha, max atom move = 1 1.57716e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28656 | 0.28656 | 0.28656 | 0.0 | 67.95 Neigh | 0.087576 | 0.087576 | 0.087576 | 0.0 | 20.77 Comm | 0.013321 | 0.013321 | 0.013321 | 0.0 | 3.16 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.10 Other | | 0.03373 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14546 ave 14546 max 14546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14546 Ave neighs/atom = 125.397 Neighbor list builds = 119 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 : 286155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286155 -389.47049 -389.47049 -267.28863 -163.62387 -46.149287 -592.09272 -389.47049 0 286200 -389.4756 -389.4756 -94.881999 -92.551786 -78.620267 -113.47394 -389.4756 0 286300 -389.47635 -389.47635 3.4616792 4.2881571 3.4231284 2.6737522 -389.47635 0 286400 -389.47637 -389.47637 0.1910813 -0.16240197 0.65533277 0.080313092 -389.47637 0 286500 -389.47637 -389.47637 -0.2017845 -0.3072352 -0.071655451 -0.22646285 -389.47637 0 286569 -389.47637 -389.47637 0.0052901067 -0.03198705 0.030910477 0.016946893 -389.47637 0 Loop time of 0.483349 on 1 procs for 414 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 = -389.470487923 -389.476369029 -389.476369029 Force two-norm initial, final = 0.753926 6.59553e-05 Force max component initial, final = 0.715176 3.86002e-05 Final line search alpha, max atom move = 1 3.86002e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39282 | 0.39282 | 0.39282 | 0.0 | 81.27 Neigh | 0.04112 | 0.04112 | 0.04112 | 0.0 | 8.51 Comm | 0.011376 | 0.011376 | 0.011376 | 0.0 | 2.35 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.07 Other | | 0.03761 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14607 ave 14607 max 14607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14607 Ave neighs/atom = 125.922 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 : 286569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286569 -389.50014 -389.50014 -190.15792 -94.795504 -24.041218 -451.63703 -389.50014 0 286600 -389.50236 -389.50236 0.97027624 -23.627167 79.324123 -52.786128 -389.50236 0 286700 -389.50276 -389.50276 1.7529704 1.3883304 2.6968858 1.1736951 -389.50276 0 286800 -389.50277 -389.50277 -0.13867944 0.087481168 0.10753238 -0.61105186 -389.50277 0 286900 -389.50277 -389.50277 0.058757887 0.33196699 -0.08143149 -0.074261841 -389.50277 0 287000 -389.50277 -389.50277 -0.0022933492 0.00018214705 -0.005590506 -0.0014716886 -389.50277 0 287093 -389.50277 -389.50277 -0.00077322887 -0.0010415661 9.6546051e-05 -0.0013746666 -389.50277 0 Loop time of 0.476758 on 1 procs for 524 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 = -389.500139887 -389.502768747 -389.502768747 Force two-norm initial, final = 0.56616 2.08727e-06 Force max component initial, final = 0.545128 1.65986e-06 Final line search alpha, max atom move = 1 1.65986e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34015 | 0.34015 | 0.34015 | 0.0 | 71.35 Neigh | 0.060404 | 0.060404 | 0.060404 | 0.0 | 12.67 Comm | 0.012036 | 0.012036 | 0.012036 | 0.0 | 2.52 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.10 Other | | 0.06358 | | | 13.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 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 : 287093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287093 -389.51733 -389.51733 -120.74261 -60.010219 -20.108617 -282.10899 -389.51733 0 287100 -389.51777 -389.51777 -21.910357 -19.787165 -23.900951 -22.042955 -389.51777 0 287200 -389.51823 -389.51823 -1.450669 0.39943658 -3.2360822 -1.5153614 -389.51823 0 287300 -389.51823 -389.51823 5.8734934 7.87154 3.5760909 6.1728492 -389.51823 0 287400 -389.51823 -389.51823 -0.43786009 0.77691362 -1.2189377 -0.87155618 -389.51823 0 287500 -389.51823 -389.51823 0.10158771 0.48435622 -0.24513473 0.065541657 -389.51823 0 287600 -389.51823 -389.51823 0.035206111 0.10544648 0.14910179 -0.14892993 -389.51823 0 287700 -389.51823 -389.51823 0.026751962 0.031899497 0.081488467 -0.033132077 -389.51823 0 287800 -389.51823 -389.51823 0.0029859174 -0.016767702 -0.012846083 0.038571538 -389.51823 0 287900 -389.51823 -389.51823 6.3802727e-06 6.8080183e-06 1.0446287e-05 1.8865124e-06 -389.51823 0 287914 -389.51823 -389.51823 -3.9920184e-07 4.3893195e-05 6.8923015e-06 -5.1983102e-05 -389.51823 0 Loop time of 0.947227 on 1 procs for 821 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 = -389.51733195 -389.518234342 -389.518234342 Force two-norm initial, final = 0.354078 8.56848e-08 Force max component initial, final = 0.340373 6.27315e-08 Final line search alpha, max atom move = 1 6.27315e-08 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78277 | 0.78277 | 0.78277 | 0.0 | 82.64 Neigh | 0.074321 | 0.074321 | 0.074321 | 0.0 | 7.85 Comm | 0.019865 | 0.019865 | 0.019865 | 0.0 | 2.10 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.09 Other | | 0.06927 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 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 : 287914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287914 -389.51995 -389.51995 -116.34331 -108.69669 -87.412083 -152.92117 -389.51995 0 288000 -389.52018 -389.52018 4.8477599 -5.8297568 14.081762 6.2912744 -389.52018 0 288100 -389.52018 -389.52018 -0.061790793 0.059427897 -0.13574055 -0.10905973 -389.52018 0 288200 -389.52018 -389.52018 -0.20171298 -0.092416965 -0.20240972 -0.31031225 -389.52018 0 288300 -389.52018 -389.52018 -0.017686929 -0.13681374 0.14392883 -0.06017588 -389.52018 0 288400 -389.52018 -389.52018 -0.0017271172 0.0012484091 -0.0023383902 -0.0040913704 -389.52018 0 288500 -389.52018 -389.52018 -0.00017486227 -0.00016505427 -0.00020038893 -0.00015914361 -389.52018 0 288571 -389.52018 -389.52018 7.2747772e-06 5.0368299e-05 -2.5520388e-05 -3.0235791e-06 -389.52018 0 Loop time of 0.709045 on 1 procs for 657 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 = -389.51994727 -389.520181916 -389.520181916 Force two-norm initial, final = 0.251573 6.86088e-08 Force max component initial, final = 0.184463 6.07477e-08 Final line search alpha, max atom move = 1 6.07477e-08 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62573 | 0.62573 | 0.62573 | 0.0 | 88.25 Neigh | 0.012496 | 0.012496 | 0.012496 | 0.0 | 1.76 Comm | 0.016604 | 0.016604 | 0.016604 | 0.0 | 2.34 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.10 Other | | 0.05338 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 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 : 288571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288571 -389.51038 -389.51038 -98.459422 -133.228 -135.91546 -26.234811 -389.51038 0 288600 -389.5104 -389.5104 0.61424269 0.59133252 0.70990043 0.54149513 -389.5104 0 288700 -389.5104 -389.5104 -0.00093862803 0.0051501782 -0.002884937 -0.0050811253 -389.5104 0 288800 -389.5104 -389.5104 -9.3192221e-05 -0.0013589266 0.00017726356 0.0009020864 -389.5104 0 288821 -389.5104 -389.5104 0.00025195138 0.00023489405 0.00046359495 5.7365134e-05 -389.5104 0 Loop time of 0.194815 on 1 procs for 250 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 = -389.510384903 -389.510403751 -389.510403751 Force two-norm initial, final = 0.231765 6.34685e-07 Force max component initial, final = 0.16392 5.59104e-07 Final line search alpha, max atom move = 1 5.59104e-07 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16268 | 0.16268 | 0.16268 | 0.0 | 83.51 Neigh | 0.0026808 | 0.0026808 | 0.0026808 | 0.0 | 1.38 Comm | 0.0066714 | 0.0066714 | 0.0066714 | 0.0 | 3.42 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.03 Modify | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.14 Other | | 0.02245 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14619 ave 14619 max 14619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14619 Ave neighs/atom = 126.026 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 : 288821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288821 -389.49069 -389.49069 -28.265059 -82.323393 -116.78718 114.3154 -389.49069 0 288900 -389.49094 -389.49094 -1.2213521 -1.1434837 -1.5054632 -1.0151093 -389.49094 0 289000 -389.49095 -389.49095 0.0028467482 -0.027611911 -0.0094336898 0.045585845 -389.49095 0 289100 -389.49095 -389.49095 0.0018218434 0.006679502 -0.0055988494 0.0043848777 -389.49095 0 289126 -389.49095 -389.49095 -9.5553621e-05 0.0010334832 -0.00070019856 -0.00061994555 -389.49095 0 Loop time of 0.225739 on 1 procs for 305 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 = -389.490688309 -389.490946443 -389.490946443 Force two-norm initial, final = 0.224764 1.70924e-06 Force max component initial, final = 0.140833 1.24639e-06 Final line search alpha, max atom move = 1 1.24639e-06 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18099 | 0.18099 | 0.18099 | 0.0 | 80.18 Neigh | 0.012032 | 0.012032 | 0.012032 | 0.0 | 5.33 Comm | 0.008004 | 0.008004 | 0.008004 | 0.0 | 3.55 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.15 Other | | 0.02433 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14619 ave 14619 max 14619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14619 Ave neighs/atom = 126.026 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 : 289126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289126 -389.46387 -389.46387 53.888903 3.3272083 -75.796297 234.1358 -389.46387 0 289200 -389.46472 -389.46472 1.2106005 -0.906431 2.487034 2.0511985 -389.46472 0 289300 -389.46473 -389.46473 -0.72647534 -1.4229049 0.018133046 -0.77465415 -389.46473 0 289400 -389.46473 -389.46473 -1.0634253 -1.9201538 -0.045518117 -1.2246039 -389.46473 0 289500 -389.46473 -389.46473 1.4520806 1.3119157 1.6447634 1.3995625 -389.46473 0 289600 -389.46473 -389.46473 0.6038107 0.62644236 0.73440809 0.45058165 -389.46473 0 289700 -389.46473 -389.46473 -0.00044862015 0.012020992 -0.031005712 0.01763886 -389.46473 0 289800 -389.46473 -389.46473 0.0094297363 0.033406768 0.018445917 -0.023563476 -389.46473 0 289900 -389.46473 -389.46473 -0.00022689273 -0.00023336351 -0.00078362502 0.00033631034 -389.46473 0 290000 -389.46473 -389.46473 3.4894325e-06 -5.5752962e-06 6.5484406e-06 9.4951531e-06 -389.46473 0 290089 -389.46473 -389.46473 9.9973834e-07 8.6343072e-07 1.0923767e-06 1.0434076e-06 -389.46473 0 Loop time of 1.04262 on 1 procs for 963 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 = -389.463867269 -389.464733627 -389.464733627 Force two-norm initial, final = 0.30671 2.10314e-09 Force max component initial, final = 0.282342 1.31768e-09 Final line search alpha, max atom move = 1 1.31768e-09 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87839 | 0.87839 | 0.87839 | 0.0 | 84.25 Neigh | 0.019984 | 0.019984 | 0.019984 | 0.0 | 1.92 Comm | 0.03465 | 0.03465 | 0.03465 | 0.0 | 3.32 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.09 Other | | 0.1085 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14593 ave 14593 max 14593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14593 Ave neighs/atom = 125.802 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 : 290089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290089 -389.44193 -389.44193 241.89376 112.27563 221.97886 391.42679 -389.44193 0 290100 -389.44334 -389.44334 -82.592952 -107.11631 -75.05745 -65.6051 -389.44334 0 290200 -389.44396 -389.44396 -0.59761641 -0.90010014 -0.15081318 -0.7419359 -389.44396 0 290300 -389.44398 -389.44398 -1.3291888 0.43526539 -2.3698913 -2.0529405 -389.44398 0 290400 -389.44398 -389.44398 -0.02381985 -0.042132803 -0.0061178338 -0.023208915 -389.44398 0 290500 -389.44398 -389.44398 0.026308226 -0.01902092 0.042048248 0.05589735 -389.44398 0 290521 -389.44398 -389.44398 -0.0022139872 -0.00033778852 -0.0022019942 -0.0041021788 -389.44398 0 Loop time of 0.644041 on 1 procs for 432 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.441934764 -389.443983924 -389.443983924 Force two-norm initial, final = 0.569723 6.64144e-06 Force max component initial, final = 0.472081 4.94727e-06 Final line search alpha, max atom move = 1 4.94727e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49332 | 0.49332 | 0.49332 | 0.0 | 76.60 Neigh | 0.044252 | 0.044252 | 0.044252 | 0.0 | 6.87 Comm | 0.027198 | 0.027198 | 0.027198 | 0.0 | 4.22 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.07 Other | | 0.07876 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14598 ave 14598 max 14598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14598 Ave neighs/atom = 125.845 Neighbor list builds = 58 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290521 -389.41444 -389.41444 157.65749 135.12002 -18.736508 356.58897 -389.41444 0 290600 -389.41639 -389.41639 6.6983239 4.6312541 8.8988364 6.5648811 -389.41639 0 290700 -389.4165 -389.4165 -0.37720643 -0.53863367 -0.36688357 -0.22610205 -389.4165 0 290800 -389.4165 -389.4165 -0.11144644 -0.2239417 -0.12111224 0.010714606 -389.4165 0 290900 -389.4165 -389.4165 0.0021957053 0.06194807 -0.023318834 -0.03204212 -389.4165 0 290982 -389.4165 -389.4165 -0.00027621957 -0.00067169537 -0.00021105241 5.4089067e-05 -389.4165 0 Loop time of 0.469832 on 1 procs for 461 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.41444349 -389.416498085 -389.416498085 Force two-norm initial, final = 0.473337 1.09271e-06 Force max component initial, final = 0.430252 8.10721e-07 Final line search alpha, max atom move = 1 8.10721e-07 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33849 | 0.33849 | 0.33849 | 0.0 | 72.04 Neigh | 0.067569 | 0.067569 | 0.067569 | 0.0 | 14.38 Comm | 0.01182 | 0.01182 | 0.01182 | 0.0 | 2.52 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.10 Other | | 0.05142 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 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 : 290982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290982 -389.39275 -389.39275 239.15678 266.32701 19.638609 431.50472 -389.39275 0 291000 -389.39485 -389.39485 2.5547854 5.6212059 6.0898113 -4.046661 -389.39485 0 291100 -389.39575 -389.39575 1.6654659 3.312607 -2.4157375 4.0995283 -389.39575 0 291200 -389.39577 -389.39577 -0.20957061 0.83719623 -2.5162025 1.0502945 -389.39577 0 291300 -389.39577 -389.39577 -0.014772754 -0.35603678 -0.051962434 0.36368095 -389.39577 0 291400 -389.39577 -389.39577 0.017921039 0.018533496 0.015314112 0.019915511 -389.39577 0 291419 -389.39577 -389.39577 0.0010734405 0.00078886948 0.00041074463 0.0020207075 -389.39577 0 Loop time of 0.319943 on 1 procs for 437 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.392749872 -389.395767058 -389.395767058 Force two-norm initial, final = 0.624299 2.94199e-06 Force max component initial, final = 0.520834 2.43865e-06 Final line search alpha, max atom move = 1 2.43865e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25078 | 0.25078 | 0.25078 | 0.0 | 78.38 Neigh | 0.024144 | 0.024144 | 0.024144 | 0.0 | 7.55 Comm | 0.011617 | 0.011617 | 0.011617 | 0.0 | 3.63 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.13 Other | | 0.03288 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14559 ave 14559 max 14559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14559 Ave neighs/atom = 125.509 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 : 291419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291419 -389.38157 -389.38157 231.7955 240.34299 17.755405 437.28812 -389.38157 0 291500 -389.38431 -389.38431 -14.391172 -13.881609 -17.431177 -11.86073 -389.38431 0 291600 -389.38443 -389.38443 -1.2395926 -1.6277302 -0.89926125 -1.1917863 -389.38443 0 291700 -389.38443 -389.38443 -0.79517753 -1.3842841 -0.19041942 -0.81082908 -389.38443 0 291800 -389.38443 -389.38443 -0.36013062 0.1938748 0.1182732 -1.3925399 -389.38443 0 291900 -389.38443 -389.38443 -0.28626488 -0.39699322 0.19026455 -0.65206596 -389.38443 0 292000 -389.38443 -389.38443 -0.094556853 -0.051709597 0.00093839037 -0.23289935 -389.38443 0 292100 -389.38444 -389.38444 -0.25829368 -0.19183354 -0.29491043 -0.28813706 -389.38444 0 292200 -389.38444 -389.38444 0.0025267658 -5.2539447e-05 0.015015993 -0.0073831565 -389.38444 0 292297 -389.38444 -389.38444 -1.5426847e-06 -3.0206132e-06 5.0681195e-06 -6.6755603e-06 -389.38444 0 Loop time of 1.09655 on 1 procs for 878 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381565279 -389.384435074 -389.384435074 Force two-norm initial, final = 0.612429 3.08122e-08 Force max component initial, final = 0.528109 8.06007e-09 Final line search alpha, max atom move = 1 8.06007e-09 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9235 | 0.9235 | 0.9235 | 0.0 | 84.22 Neigh | 0.029812 | 0.029812 | 0.029812 | 0.0 | 2.72 Comm | 0.035742 | 0.035742 | 0.035742 | 0.0 | 3.26 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.07 Other | | 0.1065 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14524 ave 14524 max 14524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14524 Ave neighs/atom = 125.207 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 : 292297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292297 -389.37695 -389.37695 200.03429 210.19225 1.2715904 388.63904 -389.37695 0 292300 -389.37708 -389.37708 75.929513 76.463952 75.038048 76.28654 -389.37708 0 292400 -389.37893 -389.37893 0.62814181 3.1814153 -6.797947 5.5009571 -389.37893 0 292500 -389.37894 -389.37894 0.48961992 0.026882523 1.2970094 0.14496787 -389.37894 0 292600 -389.37894 -389.37894 1.8085794 0.73236456 1.4174571 3.2759166 -389.37894 0 292700 -389.37894 -389.37894 0.025701779 0.031959267 0.023495452 0.021650617 -389.37894 0 292800 -389.37894 -389.37894 3.4310971e-05 5.5661655e-06 0.00023231093 -0.00013494418 -389.37894 0 292900 -389.37894 -389.37894 0.00011270823 0.00016973457 6.114332e-05 0.00010724681 -389.37894 0 293000 -389.37894 -389.37894 1.7444757e-08 1.8137383e-07 -2.2083192e-07 9.1792362e-08 -389.37894 0 293028 -389.37894 -389.37894 -4.73358e-09 -4.1070671e-08 -4.3495062e-08 7.0364993e-08 -389.37894 0 Loop time of 0.999669 on 1 procs for 731 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 = -389.376949595 -389.37894241 -389.37894241 Force two-norm initial, final = 0.540976 2.58844e-10 Force max component initial, final = 0.469613 8.50099e-11 Final line search alpha, max atom move = 1 8.50099e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76099 | 0.76099 | 0.76099 | 0.0 | 76.12 Neigh | 0.054459 | 0.054459 | 0.054459 | 0.0 | 5.45 Comm | 0.05264 | 0.05264 | 0.05264 | 0.0 | 5.27 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.07 Other | | 0.1308 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14459 Ave neighs/atom = 124.647 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 : 293028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293028 -389.37797 -389.37797 212.42168 316.32701 0.26644152 320.6716 -389.37797 0 293100 -389.37923 -389.37923 -5.4208433 5.5084617 -10.219648 -11.551344 -389.37923 0 293200 -389.37929 -389.37929 -0.032855831 0.82074738 -0.30811113 -0.61120375 -389.37929 0 293300 -389.3793 -389.3793 0.17258112 0.085266821 0.17322529 0.25925125 -389.3793 0 293400 -389.3793 -389.3793 0.71997682 0.69837633 0.59086915 0.87068499 -389.3793 0 293435 -389.3793 -389.3793 -0.044730209 -0.038147079 -0.052540568 -0.043502979 -389.3793 0 Loop time of 0.438718 on 1 procs for 407 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 = -389.377969784 -389.379295219 -389.379295219 Force two-norm initial, final = 0.549909 0.000106039 Force max component initial, final = 0.387654 6.35587e-05 Final line search alpha, max atom move = 1 6.35587e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37692 | 0.37692 | 0.37692 | 0.0 | 85.91 Neigh | 0.013464 | 0.013464 | 0.013464 | 0.0 | 3.07 Comm | 0.0090337 | 0.0090337 | 0.0090337 | 0.0 | 2.06 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.09 Other | | 0.03884 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14459 Ave neighs/atom = 124.647 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 : 293435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293435 -389.38356 -389.38356 149.39722 220.75773 -3.4264485 230.86039 -389.38356 0 293500 -389.38418 -389.38418 2.3742196 4.088077 0.68836454 2.3462174 -389.38418 0 293600 -389.38419 -389.38419 -0.038617196 -0.14389516 0.18922383 -0.16118026 -389.38419 0 293700 -389.38419 -389.38419 0.035339454 0.23542295 -0.0721978 -0.05720679 -389.38419 0 293800 -389.38419 -389.38419 -0.17004427 -0.11610366 -0.1807621 -0.21326706 -389.38419 0 293900 -389.38419 -389.38419 2.5344162e-05 9.5634768e-05 1.5999506e-05 -3.5601788e-05 -389.38419 0 293958 -389.38419 -389.38419 -5.7508546e-07 2.3118798e-06 -7.842215e-07 -3.2529147e-06 -389.38419 0 Loop time of 0.316449 on 1 procs for 523 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.3835587 -389.384192974 -389.384192974 Force two-norm initial, final = 0.389679 3.62344e-08 Force max component initial, final = 0.279189 8.62548e-09 Final line search alpha, max atom move = 1 8.62548e-09 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26902 | 0.26902 | 0.26902 | 0.0 | 85.01 Neigh | 0.0051274 | 0.0051274 | 0.0051274 | 0.0 | 1.62 Comm | 0.010087 | 0.010087 | 0.010087 | 0.0 | 3.19 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.03 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.14 Other | | 0.0317 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 293958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293958 -389.38713 -389.38713 67.640238 24.625809 -1.5848347 179.87974 -389.38713 0 294000 -389.38739 -389.38739 -39.552517 -37.077761 -45.571989 -36.007802 -389.38739 0 294100 -389.38743 -389.38743 -0.40110971 -0.16440317 0.28219745 -1.3211234 -389.38743 0 294200 -389.38743 -389.38743 -0.5454283 -0.40953064 -0.67654413 -0.55021012 -389.38743 0 294300 -389.38743 -389.38743 -0.58462966 -0.3159617 -0.37964968 -1.0582776 -389.38743 0 294400 -389.38743 -389.38743 -0.0026790811 0.031981711 -0.024559469 -0.015459485 -389.38743 0 294500 -389.38743 -389.38743 -9.8362506e-06 -0.0076237128 0.019530778 -0.011936574 -389.38743 0 294600 -389.38743 -389.38743 0.0090604955 0.031079322 -0.025497838 0.021600003 -389.38743 0 294688 -389.38743 -389.38743 -8.8630503e-05 -0.0033462212 -0.004510711 0.0075910407 -389.38743 0 Loop time of 0.68901 on 1 procs for 730 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 = -389.387127745 -389.387426034 -389.387426034 Force two-norm initial, final = 0.22117 1.17991e-05 Force max component initial, final = 0.217592 9.18105e-06 Final line search alpha, max atom move = 1 9.18105e-06 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56055 | 0.56055 | 0.56055 | 0.0 | 81.36 Neigh | 0.021999 | 0.021999 | 0.021999 | 0.0 | 3.19 Comm | 0.016154 | 0.016154 | 0.016154 | 0.0 | 2.34 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.09 Other | | 0.08956 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294688 -389.38677 -389.38677 77.198525 26.186083 6.8033802 198.60611 -389.38677 0 294700 -389.38697 -389.38697 1.4645253 27.200804 41.195164 -64.002392 -389.38697 0 294800 -389.38713 -389.38713 -0.22406935 0.51796924 -0.37154027 -0.81863703 -389.38713 0 294900 -389.38713 -389.38713 0.39850386 0.004788769 0.48361189 0.70711093 -389.38713 0 295000 -389.38713 -389.38713 0.1811807 0.069478069 0.24245966 0.23160437 -389.38713 0 295100 -389.38713 -389.38713 -0.0044406519 0.0014797892 -0.0057696938 -0.009032051 -389.38713 0 295200 -389.38713 -389.38713 -0.042562125 -0.051414506 -0.016190524 -0.060081345 -389.38713 0 295300 -389.38713 -389.38713 -0.011483425 -0.0078437343 -0.018903931 -0.0077026097 -389.38713 0 295334 -389.38713 -389.38713 -0.0060251304 -0.013961811 0.012234802 -0.016348382 -389.38713 0 Loop time of 0.700389 on 1 procs for 646 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 = -389.38677191 -389.387129012 -389.387129012 Force two-norm initial, final = 0.243659 3.09692e-05 Force max component initial, final = 0.24028 1.9775e-05 Final line search alpha, max atom move = 1 1.9775e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55845 | 0.55845 | 0.55845 | 0.0 | 79.73 Neigh | 0.049163 | 0.049163 | 0.049163 | 0.0 | 7.02 Comm | 0.031976 | 0.031976 | 0.031976 | 0.0 | 4.57 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.09 Other | | 0.06005 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 295334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295334 -389.38348 -389.38348 87.057844 30.031042 15.680184 215.46231 -389.38348 0 295400 -389.38387 -389.38387 1.2194486 1.0842064 2.2995667 0.27457271 -389.38387 0 295500 -389.38391 -389.38391 -0.019683183 0.012623238 -0.082580837 0.01090805 -389.38391 0 295600 -389.38391 -389.38391 0.0066137156 0.011031193 0.016196751 -0.0073867973 -389.38391 0 295700 -389.38391 -389.38391 0.022928376 -0.011996946 0.043490279 0.037291796 -389.38391 0 295760 -389.38391 -389.38391 0.0050972295 0.0059936229 0.0077455702 0.0015524955 -389.38391 0 Loop time of 0.574864 on 1 procs for 426 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.383483618 -389.38390904 -389.38390904 Force two-norm initial, final = 0.264981 1.6959e-05 Force max component initial, final = 0.26072 9.37577e-06 Final line search alpha, max atom move = 1 9.37577e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42536 | 0.42536 | 0.42536 | 0.0 | 73.99 Neigh | 0.0369 | 0.0369 | 0.0369 | 0.0 | 6.42 Comm | 0.028077 | 0.028077 | 0.028077 | 0.0 | 4.88 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.09 Other | | 0.08393 | | | 14.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 295760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295760 -389.37944 -389.37944 13.998974 -124.92702 20.067812 146.85613 -389.37944 0 295800 -389.37959 -389.37959 -5.329037 -15.100694 8.0681239 -8.9545411 -389.37959 0 295900 -389.37963 -389.37963 -0.35601455 -0.87163594 -0.67023082 0.47382311 -389.37963 0 296000 -389.37963 -389.37963 -0.88917138 -0.8766672 -0.8984737 -0.89237325 -389.37963 0 296100 -389.37963 -389.37963 0.00021565456 0.00020829683 0.00023443054 0.00020423631 -389.37963 0 296162 -389.37963 -389.37963 8.3049438e-06 8.5000257e-06 8.7653968e-06 7.6494089e-06 -389.37963 0 Loop time of 0.325634 on 1 procs for 402 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 = -389.379435344 -389.379634606 -389.379634606 Force two-norm initial, final = 0.235821 1.77235e-08 Force max component initial, final = 0.177741 1.06097e-08 Final line search alpha, max atom move = 1 1.06097e-08 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26732 | 0.26732 | 0.26732 | 0.0 | 82.09 Neigh | 0.010217 | 0.010217 | 0.010217 | 0.0 | 3.14 Comm | 0.011241 | 0.011241 | 0.011241 | 0.0 | 3.45 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.16 Other | | 0.03624 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 296162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296162 -389.37887 -389.37887 -76.409392 -263.89289 25.087978 9.5767339 -389.37887 0 296200 -389.3791 -389.3791 0.43092438 0.67248071 0.21419077 0.40610165 -389.3791 0 296300 -389.3791 -389.3791 -0.12197956 -0.13444865 -0.12202797 -0.10946208 -389.3791 0 296400 -389.3791 -389.3791 0.072134725 0.16057957 -0.08400385 0.13982846 -389.3791 0 296500 -389.3791 -389.3791 -0.074767907 -0.052548976 -0.078048303 -0.093706441 -389.3791 0 296533 -389.3791 -389.3791 0.00065258552 0.029987226 -0.0075526667 -0.020476803 -389.3791 0 Loop time of 0.466999 on 1 procs for 371 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.378867927 -389.379097223 -389.379097223 Force two-norm initial, final = 0.323656 4.80762e-05 Force max component initial, final = 0.319415 3.63052e-05 Final line search alpha, max atom move = 1 3.63052e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36753 | 0.36753 | 0.36753 | 0.0 | 78.70 Neigh | 0.0070279 | 0.0070279 | 0.0070279 | 0.0 | 1.50 Comm | 0.041519 | 0.041519 | 0.041519 | 0.0 | 8.89 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.09 Other | | 0.0504 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 296533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296533 -389.38249 -389.38249 -82.796355 -201.19151 38.290745 -85.488295 -389.38249 0 296600 -389.38281 -389.38281 -0.026601797 1.0012626 -1.1470758 0.066007852 -389.38281 0 296700 -389.38281 -389.38281 0.40080839 0.40576484 0.39795494 0.39870541 -389.38281 0 296800 -389.38281 -389.38281 -0.50272281 -0.47885001 -0.53676946 -0.49254896 -389.38281 0 296900 -389.38281 -389.38281 -0.0046862139 0.028656333 -0.040214551 -0.0025004239 -389.38281 0 296994 -389.38281 -389.38281 0.00013645764 -0.00052780462 0.0019030319 -0.00096585435 -389.38281 0 Loop time of 0.411513 on 1 procs for 461 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 = -389.382487522 -389.382809777 -389.382809777 Force two-norm initial, final = 0.272432 6.59082e-06 Force max component initial, final = 0.243492 2.30242e-06 Final line search alpha, max atom move = 1 2.30242e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33877 | 0.33877 | 0.33877 | 0.0 | 82.32 Neigh | 0.020623 | 0.020623 | 0.020623 | 0.0 | 5.01 Comm | 0.011961 | 0.011961 | 0.011961 | 0.0 | 2.91 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.12 Other | | 0.03958 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 296994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296994 -389.38796 -389.38796 -86.519634 -152.13432 46.530735 -153.95531 -389.38796 0 297000 -389.38827 -389.38827 57.617393 148.62841 11.80093 12.422836 -389.38827 0 297100 -389.38844 -389.38844 -0.093719762 -0.4373457 0.021104024 0.1350824 -389.38844 0 297200 -389.38844 -389.38844 0.11437151 0.47527978 -0.297336 0.16517074 -389.38844 0 297300 -389.38844 -389.38844 0.020227866 0.042768991 -0.035155786 0.053070393 -389.38844 0 297400 -389.38844 -389.38844 -0.0008116474 -0.00067326316 0.00047732278 -0.0022390018 -389.38844 0 297426 -389.38844 -389.38844 -0.0026413689 -0.0026352981 -0.0045889095 -0.00069989919 -389.38844 0 Loop time of 0.318014 on 1 procs for 432 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 = -389.387964423 -389.388442506 -389.388442506 Force two-norm initial, final = 0.272438 9.75715e-06 Force max component initial, final = 0.186298 5.55095e-06 Final line search alpha, max atom move = 1 5.55095e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26385 | 0.26385 | 0.26385 | 0.0 | 82.97 Neigh | 0.0081286 | 0.0081286 | 0.0081286 | 0.0 | 2.56 Comm | 0.010692 | 0.010692 | 0.010692 | 0.0 | 3.36 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.14 Other | | 0.0348 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 297426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297426 -389.39716 -389.39716 -145.39242 -246.15271 29.47286 -219.4974 -389.39716 0 297500 -389.39809 -389.39809 -2.0532429 -6.9705256 1.0062866 -0.19548961 -389.39809 0 297600 -389.39812 -389.39812 0.41045137 1.0215405 0.43191167 -0.22209802 -389.39812 0 297700 -389.39812 -389.39812 0.47916814 0.55349449 0.26535363 0.61865631 -389.39812 0 297800 -389.39812 -389.39812 0.042559394 0.10124322 0.063146522 -0.036711557 -389.39812 0 297900 -389.39812 -389.39812 0.0084568071 0.040241489 0.003765985 -0.018637053 -389.39812 0 298000 -389.39812 -389.39812 4.5776451e-05 -1.5258246e-05 1.943811e-05 0.00013314949 -389.39812 0 298061 -389.39812 -389.39812 2.0541679e-05 7.0073406e-05 4.3224331e-05 -5.1672701e-05 -389.39812 0 Loop time of 0.761803 on 1 procs for 635 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.397156579 -389.39812132 -389.39812132 Force two-norm initial, final = 0.405963 1.17718e-07 Force max component initial, final = 0.297813 8.47764e-08 Final line search alpha, max atom move = 1 8.47764e-08 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61248 | 0.61248 | 0.61248 | 0.0 | 80.40 Neigh | 0.018415 | 0.018415 | 0.018415 | 0.0 | 2.42 Comm | 0.017009 | 0.017009 | 0.017009 | 0.0 | 2.23 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.09 Other | | 0.1131 | | | 14.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 298061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298061 -389.41283 -389.41283 -112.20404 -182.94145 46.716786 -200.38747 -389.41283 0 298100 -389.41361 -389.41361 -8.94123 -30.66081 23.362 -19.524879 -389.41361 0 298200 -389.41371 -389.41371 -1.3365708 -1.2595526 -0.25043657 -2.4997231 -389.41371 0 298300 -389.41371 -389.41371 0.2388957 0.64959373 0.59123418 -0.5241408 -389.41371 0 298400 -389.41371 -389.41371 0.057050708 0.22458014 0.013504797 -0.066932809 -389.41371 0 298500 -389.41371 -389.41371 -0.0021775306 -0.0016768159 -0.023457678 0.018601902 -389.41371 0 298501 -389.41371 -389.41371 0.012181143 0.012691686 0.010177692 0.013674053 -389.41371 0 Loop time of 0.312527 on 1 procs for 440 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.412834079 -389.413707974 -389.413707974 Force two-norm initial, final = 0.338559 2.59847e-05 Force max component initial, final = 0.242371 1.65399e-05 Final line search alpha, max atom move = 1 1.65399e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26029 | 0.26029 | 0.26029 | 0.0 | 83.28 Neigh | 0.015183 | 0.015183 | 0.015183 | 0.0 | 4.86 Comm | 0.0095408 | 0.0095408 | 0.0095408 | 0.0 | 3.05 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.03 Modify | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.11 Other | | 0.02709 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 Neighbor list builds = 47 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 : 298501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298501 -389.43182 -389.43182 -43.87397 -64.496787 73.09762 -140.22274 -389.43182 0 298600 -389.4323 -389.4323 0.037594686 0.8451772 -0.61367382 -0.11871932 -389.4323 0 298700 -389.4323 -389.4323 -0.009062458 0.024931285 -0.057429321 0.0053106627 -389.4323 0 298800 -389.4323 -389.4323 -0.0027008369 -0.0022390314 -0.0035385621 -0.0023249174 -389.4323 0 298900 -389.4323 -389.4323 2.3958975e-07 -4.659564e-07 -1.1265241e-06 2.3112498e-06 -389.4323 0 299000 -389.4323 -389.4323 -4.4931793e-08 -2.276231e-07 1.56808e-08 7.7146924e-08 -389.4323 0 299002 -389.4323 -389.4323 -1.4614029e-09 -4.9723936e-10 3.4980141e-10 -4.2367707e-09 -389.4323 0 Loop time of 0.315237 on 1 procs for 501 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 = -389.431820947 -389.432302245 -389.432302245 Force two-norm initial, final = 0.211339 3.50711e-11 Force max component initial, final = 0.169556 7.56047e-12 Final line search alpha, max atom move = 1 7.56047e-12 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25998 | 0.25998 | 0.25998 | 0.0 | 82.47 Neigh | 0.013103 | 0.013103 | 0.013103 | 0.0 | 4.16 Comm | 0.010596 | 0.010596 | 0.010596 | 0.0 | 3.36 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.14 Other | | 0.03103 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 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 : 299002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299002 -389.44977 -389.44977 -8.6449621 -4.7722081 65.232097 -86.394775 -389.44977 0 299100 -389.44997 -389.44997 3.3751004 8.1462689 7.5750226 -5.5959904 -389.44997 0 299200 -389.44999 -389.44999 3.1444705 0.72145891 7.8094127 0.90253997 -389.44999 0 299300 -389.44999 -389.44999 1.8557891 3.5876099 2.6343054 -0.65454804 -389.44999 0 299400 -389.45 -389.45 -0.081227668 0.17012513 -0.075277597 -0.33853054 -389.45 0 299500 -389.45 -389.45 0.052555751 0.040937974 0.092275685 0.024453593 -389.45 0 299600 -389.45 -389.45 0.0059348317 0.0073132267 0.0086550699 0.0018361987 -389.45 0 299700 -389.45 -389.45 0.003693245 0.00012485028 -0.012021365 0.022976249 -389.45 0 299800 -389.45 -389.45 0.00018616367 0.00019377116 0.00018652158 0.00017819828 -389.45 0 299822 -389.45 -389.45 1.2233899e-06 7.2403195e-05 1.3487909e-06 -7.0081816e-05 -389.45 0 Loop time of 0.863962 on 1 procs for 820 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 = -389.449774129 -389.449996387 -389.449996387 Force two-norm initial, final = 0.134667 1.23058e-07 Force max component initial, final = 0.104452 8.75265e-08 Final line search alpha, max atom move = 1 8.75265e-08 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64073 | 0.64073 | 0.64073 | 0.0 | 74.16 Neigh | 0.1034 | 0.1034 | 0.1034 | 0.0 | 11.97 Comm | 0.051517 | 0.051517 | 0.051517 | 0.0 | 5.96 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.09 Other | | 0.06741 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 124 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 : 299822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299822 -389.46282 -389.46282 -49.6707 -34.887095 12.893882 -127.01889 -389.46282 0 299900 -389.46316 -389.46316 0.4319584 0.67630927 0.1850938 0.43447212 -389.46316 0 300000 -389.4632 -389.4632 0.50022774 0.1250838 0.80302704 0.5725724 -389.4632 0 300100 -389.4632 -389.4632 -0.020352541 0.049594461 -0.029321658 -0.081330426 -389.4632 0 300131 -389.4632 -389.4632 4.4543753e-05 0.00010129966 -0.00032633226 0.00035866386 -389.4632 0 Loop time of 0.291296 on 1 procs for 309 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 = -389.462815277 -389.463197212 -389.463197212 Force two-norm initial, final = 0.162624 1.79095e-06 Force max component initial, final = 0.153554 4.57123e-07 Final line search alpha, max atom move = 1 4.57123e-07 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23289 | 0.23289 | 0.23289 | 0.0 | 79.95 Neigh | 0.018647 | 0.018647 | 0.018647 | 0.0 | 6.40 Comm | 0.0073433 | 0.0073433 | 0.0073433 | 0.0 | 2.52 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.09 Other | | 0.03211 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 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 : 300131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300131 -389.46998 -389.46998 -101.49762 -62.000041 -5.1662401 -237.32659 -389.46998 0 300200 -389.47107 -389.47107 53.011595 57.86896 27.252501 73.913323 -389.47107 0 300300 -389.47138 -389.47138 -0.031419161 0.02697173 -0.27902574 0.15779652 -389.47138 0 300400 -389.47139 -389.47139 0.74605275 0.75261309 0.58450886 0.90103631 -389.47139 0 300500 -389.47139 -389.47139 -0.007612484 -0.019392353 0.0017626707 -0.0052077694 -389.47139 0 300600 -389.47139 -389.47139 -0.0066310475 -0.010628921 -0.0090500067 -0.00021421516 -389.47139 0 300700 -389.47139 -389.47139 0.0014015407 0.00043618335 -0.0012328511 0.0050012898 -389.47139 0 300800 -389.47139 -389.47139 4.9169391e-05 0.0011141011 -0.00050334273 -0.00046325024 -389.47139 0 300892 -389.47139 -389.47139 1.5949001e-06 3.7100479e-06 -2.4525197e-06 3.5271719e-06 -389.47139 0 Loop time of 0.653198 on 1 procs for 761 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 = -389.469982589 -389.471386952 -389.471386952 Force two-norm initial, final = 0.298191 7.85405e-09 Force max component initial, final = 0.286845 4.48052e-09 Final line search alpha, max atom move = 1 4.48052e-09 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50502 | 0.50502 | 0.50502 | 0.0 | 77.31 Neigh | 0.048819 | 0.048819 | 0.048819 | 0.0 | 7.47 Comm | 0.030502 | 0.030502 | 0.030502 | 0.0 | 4.67 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.10 Other | | 0.06807 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14579 ave 14579 max 14579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14579 Ave neighs/atom = 125.681 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 : 300892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300892 -389.47289 -389.47289 -69.144714 -33.188243 10.590191 -184.83609 -389.47289 0 300900 -389.473 -389.473 -2.6697912 -11.041396 -14.530419 17.562441 -389.473 0 301000 -389.47338 -389.47338 -24.75891 -24.343168 -32.302519 -17.631043 -389.47338 0 301100 -389.4734 -389.4734 4.5666017 5.0809946 5.4377648 3.1810456 -389.4734 0 301200 -389.4734 -389.4734 1.304449 1.507144 0.93357129 1.4726318 -389.4734 0 301300 -389.4734 -389.4734 0.37674312 0.35197924 0.26902607 0.50922406 -389.4734 0 301400 -389.4734 -389.4734 0.0061863245 0.0081189219 0.0048699385 0.0055701131 -389.4734 0 301500 -389.4734 -389.4734 0.00032252381 0.00038100187 0.00031727301 0.00026929653 -389.4734 0 301600 -389.4734 -389.4734 1.5605721e-05 1.6047886e-05 1.5849876e-05 1.49194e-05 -389.4734 0 301686 -389.4734 -389.4734 1.1628317e-06 1.0851823e-06 1.1656238e-06 1.237689e-06 -389.4734 0 Loop time of 0.660325 on 1 procs for 794 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 = -389.47289363 -389.473397794 -389.473397794 Force two-norm initial, final = 0.228271 2.43772e-09 Force max component initial, final = 0.223277 1.49556e-09 Final line search alpha, max atom move = 1 1.49556e-09 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50636 | 0.50636 | 0.50636 | 0.0 | 76.68 Neigh | 0.046084 | 0.046084 | 0.046084 | 0.0 | 6.98 Comm | 0.017373 | 0.017373 | 0.017373 | 0.0 | 2.63 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.10 Other | | 0.0897 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14593 ave 14593 max 14593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14593 Ave neighs/atom = 125.802 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 : 301686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301686 -389.46588 -389.46588 10.866882 10.168221 32.168401 -9.7359769 -389.46588 0 301700 -389.46604 -389.46604 16.56477 13.965356 22.579086 13.149868 -389.46604 0 301800 -389.46605 -389.46605 0.34024451 0.003145392 0.40193006 0.61565806 -389.46605 0 301900 -389.46605 -389.46605 0.40469651 0.53203899 0.14171135 0.54033919 -389.46605 0 302000 -389.46605 -389.46605 0.37541543 0.22649563 0.39548551 0.50426514 -389.46605 0 302100 -389.46606 -389.46606 -0.03549167 -0.014733695 -0.078626576 -0.013114739 -389.46606 0 302200 -389.46606 -389.46606 -0.0011248192 -0.0021443809 -0.0010872704 -0.00014280619 -389.46606 0 302246 -389.46606 -389.46606 -6.2253102e-05 -6.1896283e-05 -5.8055033e-05 -6.6807989e-05 -389.46606 0 Loop time of 0.655693 on 1 procs for 560 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.46587605 -389.46605512 -389.46605512 Force two-norm initial, final = 0.0611139 1.47366e-07 Force max component initial, final = 0.0388473 8.06799e-08 Final line search alpha, max atom move = 1 8.06799e-08 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55737 | 0.55737 | 0.55737 | 0.0 | 85.00 Neigh | 0.0046954 | 0.0046954 | 0.0046954 | 0.0 | 0.72 Comm | 0.024214 | 0.024214 | 0.024214 | 0.0 | 3.69 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.07 Other | | 0.06885 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14577 ave 14577 max 14577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14577 Ave neighs/atom = 125.664 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 : 302246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302246 -389.4495 -389.4495 82.294194 54.397263 55.324168 137.16115 -389.4495 0 302300 -389.45036 -389.45036 36.507272 29.651714 25.840572 54.029528 -389.45036 0 302400 -389.45042 -389.45042 -2.9265786 -3.1456291 -2.4152205 -3.2188862 -389.45042 0 302500 -389.45042 -389.45042 0.0041782712 -0.041802173 0.051191102 0.0031458854 -389.45042 0 302600 -389.45042 -389.45042 -0.01698725 -0.011634701 -0.022089738 -0.017237311 -389.45042 0 302700 -389.45042 -389.45042 -0.010288442 -0.033744082 0.028904864 -0.02602611 -389.45042 0 302800 -389.45042 -389.45042 -0.00066354587 0.0027090407 -0.0031879928 -0.0015116854 -389.45042 0 302820 -389.45042 -389.45042 -0.00010769882 9.9630671e-05 -0.00020796452 -0.00021476261 -389.45042 0 Loop time of 0.472171 on 1 procs for 574 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 = -389.449497777 -389.450423995 -389.450423995 Force two-norm initial, final = 0.20499 1.25476e-06 Force max component initial, final = 0.165648 2.59329e-07 Final line search alpha, max atom move = 1 2.59329e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33727 | 0.33727 | 0.33727 | 0.0 | 71.43 Neigh | 0.083776 | 0.083776 | 0.083776 | 0.0 | 17.74 Comm | 0.014156 | 0.014156 | 0.014156 | 0.0 | 3.00 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.10 Other | | 0.03639 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 120 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 : 302820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302820 -389.42849 -389.42849 143.0357 115.22966 78.410923 235.46651 -389.42849 0 302900 -389.43011 -389.43011 14.931973 12.395697 13.826354 18.573868 -389.43011 0 303000 -389.43022 -389.43022 -0.074915299 0.28229778 -0.11404607 -0.3929976 -389.43022 0 303100 -389.43022 -389.43022 -0.10638651 -0.29084567 -0.077501347 0.049187477 -389.43022 0 303200 -389.43022 -389.43022 -0.10050864 -0.08394981 -0.0099208723 -0.20765522 -389.43022 0 303265 -389.43022 -389.43022 -0.00045350814 -0.00012943345 -0.0001196919 -0.0011113991 -389.43022 0 Loop time of 0.520639 on 1 procs for 445 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 = -389.428485263 -389.430223482 -389.430223482 Force two-norm initial, final = 0.345129 5.47949e-06 Force max component initial, final = 0.284447 1.34237e-06 Final line search alpha, max atom move = 1 1.34237e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3955 | 0.3955 | 0.3955 | 0.0 | 75.97 Neigh | 0.039156 | 0.039156 | 0.039156 | 0.0 | 7.52 Comm | 0.01204 | 0.01204 | 0.01204 | 0.0 | 2.31 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.07 Other | | 0.07349 | | | 14.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14514 ave 14514 max 14514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14514 Ave neighs/atom = 125.121 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 : 303265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303265 -389.40765 -389.40765 190.55465 199.06188 96.544438 276.05762 -389.40765 0 303300 -389.40937 -389.40937 -103.52546 -96.066607 -112.37005 -102.13971 -389.40937 0 303400 -389.40962 -389.40962 1.4118419 1.4611093 1.4090212 1.3653952 -389.40962 0 303500 -389.40963 -389.40963 -0.2564258 -0.1424126 -0.24287033 -0.38399447 -389.40963 0 303600 -389.40963 -389.40963 -0.15712681 -0.27205139 -0.069776273 -0.12955276 -389.40963 0 303700 -389.40963 -389.40963 0.061866448 0.043440807 0.077376552 0.064781986 -389.40963 0 303800 -389.40963 -389.40963 0.028601367 0.017188959 0.027927971 0.04068717 -389.40963 0 303900 -389.40963 -389.40963 0.018554111 0.015640256 0.023356913 0.016665164 -389.40963 0 303938 -389.40963 -389.40963 0.019784312 0.019498784 0.017805152 0.022048999 -389.40963 0 Loop time of 0.426265 on 1 procs for 673 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 = -389.407645152 -389.409626132 -389.409626132 Force two-norm initial, final = 0.441883 4.17461e-05 Force max component initial, final = 0.333612 2.6645e-05 Final line search alpha, max atom move = 1 2.6645e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35122 | 0.35122 | 0.35122 | 0.0 | 82.40 Neigh | 0.01668 | 0.01668 | 0.01668 | 0.0 | 3.91 Comm | 0.014445 | 0.014445 | 0.014445 | 0.0 | 3.39 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.14 Other | | 0.04317 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 303938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303938 -389.38996 -389.38996 192.30069 242.18105 80.390255 254.33076 -389.38996 0 304000 -389.39156 -389.39156 21.787803 31.382587 22.672827 11.307994 -389.39156 0 304100 -389.39161 -389.39161 0.20339735 0.3876224 0.093426793 0.12914287 -389.39161 0 304200 -389.39161 -389.39161 0.10133562 0.07484756 0.19745695 0.031702345 -389.39161 0 304300 -389.39161 -389.39161 0.033603975 0.030771055 0.035402507 0.034638364 -389.39161 0 304400 -389.39161 -389.39161 -0.00025565615 0.00049948561 0.0050632665 -0.0063297206 -389.39161 0 304447 -389.39161 -389.39161 8.9464561e-05 8.8479106e-05 8.8217264e-05 9.1697313e-05 -389.39161 0 Loop time of 0.507188 on 1 procs for 509 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 = -389.389959441 -389.391607351 -389.391607351 Force two-norm initial, final = 0.449024 2.24963e-07 Force max component initial, final = 0.307481 1.10867e-07 Final line search alpha, max atom move = 1 1.10867e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40721 | 0.40721 | 0.40721 | 0.0 | 80.29 Neigh | 0.019624 | 0.019624 | 0.019624 | 0.0 | 3.87 Comm | 0.0278 | 0.0278 | 0.0278 | 0.0 | 5.48 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.08 Other | | 0.05206 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 304447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304447 -389.37471 -389.37471 80.011739 93.5045 -20.298662 166.82938 -389.37471 0 304500 -389.37547 -389.37547 4.212076 -2.7451558 11.150257 4.2311263 -389.37547 0 304600 -389.37549 -389.37549 -0.55878197 -0.081083929 -1.2044953 -0.39076669 -389.37549 0 304700 -389.37549 -389.37549 -0.14033377 -0.11293715 -0.092375095 -0.21568906 -389.37549 0 304800 -389.37549 -389.37549 0.070315944 0.075543562 -0.0028008038 0.13820507 -389.37549 0 304900 -389.37549 -389.37549 0.010983669 0.012234305 0.010474907 0.010241795 -389.37549 0 304907 -389.37549 -389.37549 -0.0046191256 -0.006156859 -0.0035431902 -0.0041573276 -389.37549 0 Loop time of 0.35287 on 1 procs for 460 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 = -389.374706393 -389.37549093 -389.37549093 Force two-norm initial, final = 0.245611 1.57121e-05 Force max component initial, final = 0.201764 7.44686e-06 Final line search alpha, max atom move = 1 7.44686e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28794 | 0.28794 | 0.28794 | 0.0 | 81.60 Neigh | 0.024408 | 0.024408 | 0.024408 | 0.0 | 6.92 Comm | 0.010013 | 0.010013 | 0.010013 | 0.0 | 2.84 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.11 Other | | 0.03002 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304907 -389.35878 -389.35878 20.219147 22.764158 -93.450109 131.34339 -389.35878 0 305000 -389.35924 -389.35924 -1.860155 -2.1697901 -0.90424951 -2.5064253 -389.35924 0 305100 -389.35925 -389.35925 -0.24583749 -0.45936479 0.24125849 -0.51940616 -389.35925 0 305200 -389.35925 -389.35925 -0.26818346 -0.47417321 -0.13305385 -0.19732331 -389.35925 0 305300 -389.35925 -389.35925 0.0020354277 -0.011134232 -0.05330499 0.070545506 -389.35925 0 305400 -389.35925 -389.35925 -4.5501086e-05 -1.8886245e-05 0.00020138611 -0.00031900313 -389.35925 0 305471 -389.35925 -389.35925 9.015762e-05 0.00010426229 6.9446303e-05 9.6764271e-05 -389.35925 0 Loop time of 0.474447 on 1 procs for 564 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 = -389.358777738 -389.359250727 -389.359250727 Force two-norm initial, final = 0.205835 1.91672e-07 Force max component initial, final = 0.158874 1.26123e-07 Final line search alpha, max atom move = 1 1.26123e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37288 | 0.37288 | 0.37288 | 0.0 | 78.59 Neigh | 0.0065067 | 0.0065067 | 0.0065067 | 0.0 | 1.37 Comm | 0.011993 | 0.011993 | 0.011993 | 0.0 | 2.53 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.012729 | 0.012729 | 0.012729 | 0.0 | 2.68 Other | | 0.07026 | | | 14.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305471 -389.3445 -389.3445 47.800992 97.993763 -102.76756 148.17677 -389.3445 0 305500 -389.34493 -389.34493 -22.828857 -30.628889 -14.749429 -23.108254 -389.34493 0 305600 -389.34501 -389.34501 -0.16644747 -0.24293411 1.0973008 -1.3537091 -389.34501 0 305700 -389.34501 -389.34501 0.39272066 0.34173477 0.32003127 0.51639595 -389.34501 0 305800 -389.34501 -389.34501 0.073538206 0.086654078 0.014107144 0.1198534 -389.34501 0 305816 -389.34501 -389.34501 0.019497538 0.02113039 0.025941134 0.011421091 -389.34501 0 Loop time of 0.23205 on 1 procs for 345 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.344501261 -389.345013314 -389.345013314 Force two-norm initial, final = 0.255046 7.18402e-05 Force max component initial, final = 0.179251 3.1393e-05 Final line search alpha, max atom move = 1 3.1393e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18046 | 0.18046 | 0.18046 | 0.0 | 77.77 Neigh | 0.020802 | 0.020802 | 0.020802 | 0.0 | 8.96 Comm | 0.0082223 | 0.0082223 | 0.0082223 | 0.0 | 3.54 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.04 Modify | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.12 Other | | 0.0222 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14443 ave 14443 max 14443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14443 Ave neighs/atom = 124.509 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 : 305816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305816 -389.33512 -389.33512 103.61138 219.24966 -86.775374 178.35985 -389.33512 0 305900 -389.33579 -389.33579 0.49790839 1.4392347 0.8111608 -0.75667028 -389.33579 0 306000 -389.33579 -389.33579 0.055992009 0.18914627 0.0096623105 -0.030832549 -389.33579 0 306100 -389.33579 -389.33579 -0.131554 -0.13600436 -0.13956482 -0.11909281 -389.33579 0 306200 -389.33579 -389.33579 -0.0012982519 0.00072361396 -0.0036888826 -0.00092948703 -389.33579 0 306300 -389.33579 -389.33579 -7.9595209e-07 5.5653451e-06 -5.3059078e-06 -2.6472935e-06 -389.33579 0 306400 -389.33579 -389.33579 -4.1696955e-07 5.1808158e-07 -1.4208443e-06 -3.481459e-07 -389.33579 0 306489 -389.33579 -389.33579 -1.5731836e-07 -1.7130989e-07 -1.7344218e-07 -1.2720299e-07 -389.33579 0 Loop time of 0.573077 on 1 procs for 673 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 = -389.335118161 -389.335790222 -389.335790222 Force two-norm initial, final = 0.362811 3.32909e-10 Force max component initial, final = 0.265264 2.09955e-10 Final line search alpha, max atom move = 1 2.09955e-10 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49833 | 0.49833 | 0.49833 | 0.0 | 86.96 Neigh | 0.013907 | 0.013907 | 0.013907 | 0.0 | 2.43 Comm | 0.014653 | 0.014653 | 0.014653 | 0.0 | 2.56 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.11 Other | | 0.04546 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 306489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306489 -389.33314 -389.33314 135.77142 276.56514 -62.95789 193.70701 -389.33314 0 306500 -389.33362 -389.33362 -33.338225 -49.141937 -20.721901 -30.150839 -389.33362 0 306600 -389.33385 -389.33385 -16.562983 -13.492842 -17.377121 -18.818987 -389.33385 0 306700 -389.33386 -389.33386 -0.096590081 -0.032449943 -0.17811904 -0.079201262 -389.33386 0 306800 -389.33386 -389.33386 -0.050903365 -0.024461085 -0.10014093 -0.028108081 -389.33386 0 306900 -389.33386 -389.33386 0.0035204391 0.017251034 0.14202745 -0.14871716 -389.33386 0 307000 -389.33386 -389.33386 0.008559381 0.0014459269 -0.0018509874 0.026083204 -389.33386 0 307100 -389.33386 -389.33386 0.044221996 0.070462065 0.02471539 0.037488534 -389.33386 0 307200 -389.33386 -389.33386 -0.0081857764 -0.045485887 0.0007753181 0.02015324 -389.33386 0 307259 -389.33386 -389.33386 0.00075227843 0.0010865651 0.00054875021 0.00062151999 -389.33386 0 Loop time of 0.617731 on 1 procs for 770 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 = -389.33314474 -389.333858288 -389.333858288 Force two-norm initial, final = 0.419343 1.71177e-06 Force max component initial, final = 0.334687 1.31491e-06 Final line search alpha, max atom move = 1 1.31491e-06 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52365 | 0.52365 | 0.52365 | 0.0 | 84.77 Neigh | 0.0096407 | 0.0096407 | 0.0096407 | 0.0 | 1.56 Comm | 0.016255 | 0.016255 | 0.016255 | 0.0 | 2.63 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.03 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.11 Other | | 0.06733 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 307259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307259 -389.33547 -389.33547 57.765426 71.526934 -40.519042 142.28838 -389.33547 0 307300 -389.3357 -389.3357 6.6464912 3.9630325 34.960703 -18.984262 -389.3357 0 307400 -389.33575 -389.33575 0.59729457 4.9150066 -2.6002025 -0.52292041 -389.33575 0 307500 -389.33575 -389.33575 0.029877145 -0.15551222 -0.047560013 0.29270366 -389.33575 0 307600 -389.33575 -389.33575 -0.39276231 -0.14144914 -0.40403258 -0.63280522 -389.33575 0 307691 -389.33575 -389.33575 0.0066488596 0.012806257 0.010392586 -0.0032522639 -389.33575 0 Loop time of 0.302783 on 1 procs for 432 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 = -389.335468184 -389.335751373 -389.335751373 Force two-norm initial, final = 0.200714 2.03952e-05 Force max component initial, final = 0.172241 1.55043e-05 Final line search alpha, max atom move = 1 1.55043e-05 Iterations, force evaluations = 432 863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24257 | 0.24257 | 0.24257 | 0.0 | 80.11 Neigh | 0.017821 | 0.017821 | 0.017821 | 0.0 | 5.89 Comm | 0.01082 | 0.01082 | 0.01082 | 0.0 | 3.57 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.13 Other | | 0.0311 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 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 : 307691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307691 -389.33623 -389.33623 48.858288 16.110556 -15.357096 145.8214 -389.33623 0 307700 -389.33632 -389.33632 -4.0207975 -1.5307905 0.8741467 -11.405749 -389.33632 0 307800 -389.3365 -389.3365 -0.12398865 0.75717948 -3.4453083 2.3161629 -389.3365 0 307900 -389.3365 -389.3365 0.36759053 0.34790588 0.17617324 0.57869248 -389.3365 0 308000 -389.3365 -389.3365 0.22503844 0.19583224 0.24359743 0.23568565 -389.3365 0 308100 -389.3365 -389.3365 -0.0024084412 -0.0050343022 -0.00076544612 -0.0014255754 -389.3365 0 308200 -389.3365 -389.3365 -0.00069872081 0.0098669655 -0.0098323064 -0.0021308215 -389.3365 0 308222 -389.3365 -389.3365 0.0019066008 0.0021238654 0.0017889018 0.0018070353 -389.3365 0 Loop time of 0.485783 on 1 procs for 531 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.336225093 -389.336497481 -389.336497481 Force two-norm initial, final = 0.17954 4.26336e-06 Force max component initial, final = 0.176547 2.57202e-06 Final line search alpha, max atom move = 1 2.57202e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41473 | 0.41473 | 0.41473 | 0.0 | 85.37 Neigh | 0.0094547 | 0.0094547 | 0.0094547 | 0.0 | 1.95 Comm | 0.011022 | 0.011022 | 0.011022 | 0.0 | 2.27 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.12 Other | | 0.04989 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14459 Ave neighs/atom = 124.647 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 : 308222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308222 -389.33576 -389.33576 75.438313 40.945098 12.573638 172.7962 -389.33576 0 308300 -389.33612 -389.33612 -24.817523 -16.230876 -13.710886 -44.510807 -389.33612 0 308400 -389.33615 -389.33615 0.55747006 0.53502959 0.49656229 0.64081829 -389.33615 0 308500 -389.33615 -389.33615 0.106532 0.062798435 0.042634508 0.21416305 -389.33615 0 308600 -389.33615 -389.33615 -0.0045607003 -0.00070610486 -0.0021356591 -0.010840337 -389.33615 0 308700 -389.33615 -389.33615 0.00089226176 0.0045012797 0.0016130315 -0.0034375259 -389.33615 0 308773 -389.33615 -389.33615 -4.1414765e-06 -2.9453969e-06 -3.0115855e-06 -6.4674472e-06 -389.33615 0 Loop time of 0.505042 on 1 procs for 551 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 = -389.335764897 -389.336151499 -389.336151499 Force two-norm initial, final = 0.216453 4.59447e-08 Force max component initial, final = 0.209242 9.30386e-09 Final line search alpha, max atom move = 1 9.30386e-09 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36769 | 0.36769 | 0.36769 | 0.0 | 72.80 Neigh | 0.0303 | 0.0303 | 0.0303 | 0.0 | 6.00 Comm | 0.025777 | 0.025777 | 0.025777 | 0.0 | 5.10 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.10 Other | | 0.0807 | | | 15.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 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 : 308773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308773 -389.33523 -389.33523 54.496892 -14.569526 41.786854 136.27335 -389.33523 0 308800 -389.33537 -389.33537 -20.163449 -15.227603 -17.597117 -27.665626 -389.33537 0 308900 -389.33543 -389.33543 -0.27061115 0.2026202 -0.63847459 -0.37597905 -389.33543 0 309000 -389.33543 -389.33543 -0.010138743 -0.044696513 0.0099223286 0.0043579568 -389.33543 0 309100 -389.33543 -389.33543 -0.0012034449 -0.0057786041 0.00086705155 0.001301218 -389.33543 0 309200 -389.33543 -389.33543 -0.0001312621 -0.00013704969 -0.00013308727 -0.00012364934 -389.33543 0 309300 -389.33543 -389.33543 -7.8502936e-08 -7.0995975e-08 -7.74007e-08 -8.7112132e-08 -389.33543 0 309400 -389.33543 -389.33543 1.4886383e-09 -3.5564948e-09 8.3463133e-09 -3.2390378e-10 -389.33543 0 309414 -389.33543 -389.33543 -7.36079e-10 8.3120488e-10 -5.5310746e-09 2.4916328e-09 -389.33543 0 Loop time of 0.820918 on 1 procs for 641 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 = -389.335230919 -389.335425417 -389.335425417 Force two-norm initial, final = 0.174237 9.1461e-12 Force max component initial, final = 0.165056 6.70066e-12 Final line search alpha, max atom move = 1 6.70066e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6673 | 0.6673 | 0.6673 | 0.0 | 81.29 Neigh | 0.043699 | 0.043699 | 0.043699 | 0.0 | 5.32 Comm | 0.014164 | 0.014164 | 0.014164 | 0.0 | 1.73 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.07 Other | | 0.09505 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 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 : 309414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309414 -389.33804 -389.33804 -59.059429 -212.58402 67.166587 -31.760855 -389.33804 0 309500 -389.33823 -389.33823 -1.0684285 -1.7592486 -0.30335276 -1.1426842 -389.33823 0 309600 -389.33823 -389.33823 -0.95015831 -1.1693574 -0.86107919 -0.8200383 -389.33823 0 309700 -389.33823 -389.33823 -0.87824925 -1.1318332 -0.25031525 -1.2525993 -389.33823 0 309800 -389.33823 -389.33823 -0.61938755 -0.53608798 -0.76627773 -0.55579694 -389.33823 0 309900 -389.33823 -389.33823 -0.16806136 -0.19932298 -0.055287547 -0.24957356 -389.33823 0 310000 -389.33823 -389.33823 -0.032979708 -0.096284339 -0.042636544 0.03998176 -389.33823 0 310100 -389.33823 -389.33823 -0.002539296 -0.002514937 -0.0023807765 -0.0027221745 -389.33823 0 310142 -389.33823 -389.33823 -0.0067068984 -0.0075339703 -0.0062417856 -0.0063449392 -389.33823 0 Loop time of 0.606366 on 1 procs for 728 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.338040967 -389.338234612 -389.338234612 Force two-norm initial, final = 0.274895 1.41493e-05 Force max component initial, final = 0.257527 9.12825e-06 Final line search alpha, max atom move = 1 9.12825e-06 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49217 | 0.49217 | 0.49217 | 0.0 | 81.17 Neigh | 0.035439 | 0.035439 | 0.035439 | 0.0 | 5.84 Comm | 0.015538 | 0.015538 | 0.015538 | 0.0 | 2.56 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.11 Other | | 0.0624 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14446 ave 14446 max 14446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14446 Ave neighs/atom = 124.534 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310142 -389.34736 -389.34736 -87.010917 -204.9352 85.478555 -141.5761 -389.34736 0 310200 -389.34785 -389.34785 -23.561325 -49.350264 -4.2549104 -17.078802 -389.34785 0 310300 -389.34787 -389.34787 1.0310685 1.008642 1.9457277 0.13883584 -389.34787 0 310400 -389.34787 -389.34787 0.31232595 0.39746815 0.42191546 0.11759423 -389.34787 0 310500 -389.34787 -389.34787 -1.3093087 -1.3075193 -1.2856185 -1.3347883 -389.34787 0 310600 -389.34787 -389.34787 -0.16338461 -0.16419468 -0.094937076 -0.23102208 -389.34787 0 310700 -389.34787 -389.34787 -0.02058364 -0.066228019 -0.1013046 0.1057817 -389.34787 0 310800 -389.34787 -389.34787 -0.11701867 -0.12985046 -0.14202314 -0.079182408 -389.34787 0 310900 -389.34787 -389.34787 -4.1759741e-05 0.051088417 -0.12014284 0.068929143 -389.34787 0 310965 -389.34787 -389.34787 -0.0001880281 -0.00018180667 -0.00030483575 -7.7441887e-05 -389.34787 0 Loop time of 0.727203 on 1 procs for 823 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.347359563 -389.347871232 -389.347871232 Force two-norm initial, final = 0.32242 1.12459e-06 Force max component initial, final = 0.248229 3.69057e-07 Final line search alpha, max atom move = 1 3.69057e-07 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61146 | 0.61146 | 0.61146 | 0.0 | 84.08 Neigh | 0.013979 | 0.013979 | 0.013979 | 0.0 | 1.92 Comm | 0.033339 | 0.033339 | 0.033339 | 0.0 | 4.58 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.11 Other | | 0.06753 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 310965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310965 -389.36175 -389.36175 -70.547308 -107.51068 85.428932 -189.56018 -389.36175 0 311000 -389.36231 -389.36231 35.998624 39.296511 65.122696 3.576665 -389.36231 0 311100 -389.36243 -389.36243 -0.53579304 1.4981575 -2.3610585 -0.74447806 -389.36243 0 311200 -389.36243 -389.36243 0.0032267865 -0.046187949 0.0093321775 0.046536131 -389.36243 0 311300 -389.36243 -389.36243 -0.022237237 -0.023742439 -0.051950908 0.0089816358 -389.36243 0 311393 -389.36243 -389.36243 3.7227919e-07 -2.3470671e-06 -3.744334e-08 3.501348e-06 -389.36243 0 Loop time of 0.570739 on 1 procs for 428 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 = -389.361745103 -389.362431276 -389.362431276 Force two-norm initial, final = 0.287918 4.90449e-08 Force max component initial, final = 0.229556 1.07042e-08 Final line search alpha, max atom move = 1 1.07042e-08 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44782 | 0.44782 | 0.44782 | 0.0 | 78.46 Neigh | 0.040783 | 0.040783 | 0.040783 | 0.0 | 7.15 Comm | 0.010093 | 0.010093 | 0.010093 | 0.0 | 1.77 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.06 Other | | 0.07162 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 69 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 : 311393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311393 -389.37777 -389.37777 -73.680411 -53.664302 51.4275 -218.80443 -389.37777 0 311400 -389.37822 -389.37822 -8.0736425 -7.9116069 -5.4856882 -10.823632 -389.37822 0 311500 -389.37868 -389.37868 -0.90724211 -1.8689389 -3.3860918 2.5333043 -389.37868 0 311600 -389.37869 -389.37869 -0.0036036314 -0.003902636 -0.043920842 0.037012584 -389.37869 0 311700 -389.37869 -389.37869 0.0011435768 0.0064126501 0.010745171 -0.013727091 -389.37869 0 311800 -389.37869 -389.37869 0.01279132 0.013739073 0.01478634 0.009848548 -389.37869 0 311832 -389.37869 -389.37869 -0.0011228278 -0.001156001 -0.0010126295 -0.0011998528 -389.37869 0 Loop time of 0.669724 on 1 procs for 439 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 = -389.37777213 -389.37868865 -389.37868865 Force two-norm initial, final = 0.285549 2.3695e-06 Force max component initial, final = 0.264913 1.45307e-06 Final line search alpha, max atom move = 1 1.45307e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51577 | 0.51577 | 0.51577 | 0.0 | 77.01 Neigh | 0.03641 | 0.03641 | 0.03641 | 0.0 | 5.44 Comm | 0.027405 | 0.027405 | 0.027405 | 0.0 | 4.09 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.07 Other | | 0.08957 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 311832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311832 -389.3928 -389.3928 -132.15927 -112.89805 -20.626118 -262.95365 -389.3928 0 311900 -389.39422 -389.39422 -7.0959847 27.181542 26.378032 -74.847528 -389.39422 0 312000 -389.39429 -389.39429 -1.1818746 -2.0788493 0.48047262 -1.9472469 -389.39429 0 312100 -389.39429 -389.39429 -2.0135009 -0.65849612 -3.4906384 -1.8913682 -389.39429 0 312200 -389.3943 -389.3943 0.48088848 2.0931316 -0.59810487 -0.052361286 -389.3943 0 312300 -389.3943 -389.3943 0.14939007 0.43898997 -0.0045365301 0.01371677 -389.3943 0 312400 -389.3943 -389.3943 0.1347935 0.086444345 0.17917587 0.1387603 -389.3943 0 312500 -389.3943 -389.3943 0.30278254 0.30969375 0.10596125 0.49269262 -389.3943 0 312600 -389.3943 -389.3943 0.0033521595 0.020371735 0.0060659247 -0.016381181 -389.3943 0 312630 -389.3943 -389.3943 -0.0073971409 0.00039550791 -0.0042423727 -0.018344558 -389.3943 0 Loop time of 0.973672 on 1 procs for 798 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 = -389.392796544 -389.394297066 -389.394297066 Force two-norm initial, final = 0.355196 4.3624e-05 Force max component initial, final = 0.318289 2.22096e-05 Final line search alpha, max atom move = 1 2.22096e-05 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78453 | 0.78453 | 0.78453 | 0.0 | 80.57 Neigh | 0.066108 | 0.066108 | 0.066108 | 0.0 | 6.79 Comm | 0.038813 | 0.038813 | 0.038813 | 0.0 | 3.99 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.09 Other | | 0.08314 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 312630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312630 -389.40955 -389.40955 -222.94284 -259.25743 -88.037999 -321.53308 -389.40955 0 312700 -389.41171 -389.41171 -68.17122 -63.075023 -74.068608 -67.370029 -389.41171 0 312800 -389.41193 -389.41193 -2.3496614 -1.1886016 -2.8059927 -3.0543899 -389.41193 0 312900 -389.41199 -389.41199 -0.26942702 -0.10256764 -0.38207852 -0.32363491 -389.41199 0 313000 -389.41199 -389.41199 -0.070497535 0.016503418 -0.13004537 -0.097950653 -389.41199 0 313100 -389.41199 -389.41199 -0.052930389 -0.064213062 -0.055477308 -0.039100798 -389.41199 0 313110 -389.41199 -389.41199 0.0033554333 -0.0016411331 0.021515024 -0.009807591 -389.41199 0 Loop time of 0.611255 on 1 procs for 480 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.409551526 -389.411987867 -389.411987867 Force two-norm initial, final = 0.520578 3.43208e-05 Force max component initial, final = 0.389053 2.6015e-05 Final line search alpha, max atom move = 1 2.6015e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47867 | 0.47867 | 0.47867 | 0.0 | 78.31 Neigh | 0.043418 | 0.043418 | 0.043418 | 0.0 | 7.10 Comm | 0.015294 | 0.015294 | 0.015294 | 0.0 | 2.50 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.09 Other | | 0.07321 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 313110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313110 -389.42983 -389.42983 -201.30424 -221.97242 -81.547634 -300.39268 -389.42983 0 313200 -389.43202 -389.43202 -1.5383871 -1.1799242 -2.7492828 -0.68595433 -389.43202 0 313300 -389.43203 -389.43203 1.4085909 1.3901023 2.6436469 0.19202356 -389.43203 0 313400 -389.43203 -389.43203 0.77974663 -0.031271742 1.3973098 0.97320182 -389.43203 0 313500 -389.43203 -389.43203 -1.0880414 0.70723312 -2.0141395 -1.9572179 -389.43203 0 313600 -389.43203 -389.43203 0.02268177 0.028141837 -0.038628315 0.078531787 -389.43203 0 313674 -389.43203 -389.43203 0.0097251368 0.010274669 0.009646917 0.0092538249 -389.43203 0 Loop time of 0.574366 on 1 procs for 564 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 = -389.429825209 -389.432028009 -389.432028009 Force two-norm initial, final = 0.472703 2.05979e-05 Force max component initial, final = 0.363284 1.24204e-05 Final line search alpha, max atom move = 1 1.24204e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48279 | 0.48279 | 0.48279 | 0.0 | 84.06 Neigh | 0.024287 | 0.024287 | 0.024287 | 0.0 | 4.23 Comm | 0.015753 | 0.015753 | 0.015753 | 0.0 | 2.74 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.11 Other | | 0.05079 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 313674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313674 -389.44983 -389.44983 -216.31396 -178.43996 -58.510445 -411.99148 -389.44983 0 313700 -389.45266 -389.45266 93.726607 144.24869 78.935171 57.995966 -389.45266 0 313800 -389.45402 -389.45402 1.6983116 -87.987436 82.756647 10.325724 -389.45402 0 313900 -389.45413 -389.45413 -1.1789855 -1.3550984 -2.303641 0.12178279 -389.45413 0 314000 -389.45413 -389.45413 0.75223133 0.64125738 -0.14679856 1.7622352 -389.45413 0 314100 -389.45413 -389.45413 0.114422 -0.041173173 0.13063262 0.25380654 -389.45413 0 314200 -389.45413 -389.45413 0.066381696 -0.011053138 -0.029854631 0.24005286 -389.45413 0 314300 -389.45413 -389.45413 0.29225557 0.31681751 0.33131842 0.22863079 -389.45413 0 314400 -389.45413 -389.45413 -0.0014056796 0.00058694237 -0.0049466191 0.00014263801 -389.45413 0 314500 -389.45413 -389.45413 -1.4061922e-05 2.1233362e-05 -2.7172761e-05 -3.6246367e-05 -389.45413 0 314600 -389.45413 -389.45413 -1.4877107e-06 -1.3966659e-06 -1.4434948e-06 -1.6229713e-06 -389.45413 0 314700 -389.45413 -389.45413 -1.439954e-07 -1.726954e-07 -6.1150311e-08 -1.9814049e-07 -389.45413 0 314727 -389.45413 -389.45413 5.8942292e-09 6.0263885e-09 5.9317018e-09 5.7245972e-09 -389.45413 0 Loop time of 1.29051 on 1 procs for 1053 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 = -389.449828769 -389.454131936 -389.454131936 Force two-norm initial, final = 0.556462 1.3687e-11 Force max component initial, final = 0.498012 7.2778e-12 Final line search alpha, max atom move = 1 7.2778e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0477 | 1.0477 | 1.0477 | 0.0 | 81.19 Neigh | 0.057858 | 0.057858 | 0.057858 | 0.0 | 4.48 Comm | 0.030875 | 0.030875 | 0.030875 | 0.0 | 2.39 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.0012202 | 0.0012202 | 0.0012202 | 0.0 | 0.09 Other | | 0.1526 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14545 ave 14545 max 14545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14545 Ave neighs/atom = 125.388 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 : 314727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314727 -389.47584 -389.47584 -242.3126 -143.47208 -38.106268 -545.35945 -389.47584 0 314800 -389.48084 -389.48084 -184.28011 -222.4729 -141.12484 -189.24259 -389.48084 0 314900 -389.481 -389.481 -5.9401591 -9.3723974 -3.4137997 -5.0342803 -389.481 0 315000 -389.481 -389.481 -2.0335851 -2.674043 -2.2785785 -1.1481338 -389.481 0 315100 -389.48101 -389.48101 0.019831773 0.46395333 -0.47058954 0.066131532 -389.48101 0 315200 -389.48101 -389.48101 0.029255754 0.17423467 -0.22870571 0.1422383 -389.48101 0 315300 -389.48101 -389.48101 0.043272056 0.073966014 -0.054603246 0.1104534 -389.48101 0 315400 -389.48101 -389.48101 0.017388396 0.012465705 0.019538795 0.020160689 -389.48101 0 315500 -389.48101 -389.48101 -0.0013805803 -0.0013845107 -0.0016256832 -0.0011315471 -389.48101 0 315600 -389.48101 -389.48101 -1.1663929e-05 -2.5767883e-05 -6.9064595e-06 -2.3174445e-06 -389.48101 0 315601 -389.48101 -389.48101 -2.8238507e-06 2.3815975e-06 -6.4868418e-06 -4.3663076e-06 -389.48101 0 Loop time of 1.10867 on 1 procs for 874 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 = -389.475838079 -389.481013322 -389.481013322 Force two-norm initial, final = 0.691117 1.25663e-08 Force max component initial, final = 0.65872 7.82667e-09 Final line search alpha, max atom move = 1 7.82667e-09 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90267 | 0.90267 | 0.90267 | 0.0 | 81.42 Neigh | 0.057263 | 0.057263 | 0.057263 | 0.0 | 5.17 Comm | 0.034929 | 0.034929 | 0.034929 | 0.0 | 3.15 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.08 Other | | 0.1128 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14607 ave 14607 max 14607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14607 Ave neighs/atom = 125.922 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 : 315601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315601 -389.5017 -389.5017 -165.36627 -80.209919 -16.944579 -398.94431 -389.5017 0 315700 -389.50369 -389.50369 74.270115 54.235064 106.35649 62.218791 -389.50369 0 315800 -389.50372 -389.50372 -0.36935316 -1.031993 1.0284078 -1.1044742 -389.50372 0 315900 -389.50372 -389.50372 -0.063968261 -0.085885598 0.13876384 -0.24478303 -389.50372 0 316000 -389.50372 -389.50372 0.03393994 0.35495787 -0.35638896 0.10325091 -389.50372 0 316092 -389.50372 -389.50372 0.0019908483 0.001990111 0.0017250765 0.0022573573 -389.50372 0 Loop time of 0.359754 on 1 procs for 491 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.501697627 -389.503720238 -389.503720238 Force two-norm initial, final = 0.498083 8.33361e-06 Force max component initial, final = 0.481533 2.72565e-06 Final line search alpha, max atom move = 1 2.72565e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27752 | 0.27752 | 0.27752 | 0.0 | 77.14 Neigh | 0.032208 | 0.032208 | 0.032208 | 0.0 | 8.95 Comm | 0.013019 | 0.013019 | 0.013019 | 0.0 | 3.62 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.13 Other | | 0.03645 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 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 : 316092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316092 -389.51404 -389.51404 -85.31723 -41.67757 3.9589418 -218.23306 -389.51404 0 316100 -389.51427 -389.51427 14.462627 5.6666786 17.351002 20.3702 -389.51427 0 316200 -389.51453 -389.51453 0.073391917 0.4856778 -0.82912681 0.56362476 -389.51453 0 316300 -389.51453 -389.51453 0.20097376 0.15820262 0.25628698 0.18843169 -389.51453 0 316400 -389.51453 -389.51453 -0.12905525 -0.073144238 -0.14931198 -0.16470954 -389.51453 0 316500 -389.51453 -389.51453 0.0014062075 0.022564043 -0.020402195 0.0020567737 -389.51453 0 316595 -389.51453 -389.51453 -0.0022242804 -0.0019517317 -0.0022402189 -0.0024808908 -389.51453 0 Loop time of 0.591113 on 1 procs for 503 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 = -389.514043515 -389.514527093 -389.514527093 Force two-norm initial, final = 0.271026 5.21794e-06 Force max component initial, final = 0.263317 2.99396e-06 Final line search alpha, max atom move = 1 2.99396e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51758 | 0.51758 | 0.51758 | 0.0 | 87.56 Neigh | 0.017494 | 0.017494 | 0.017494 | 0.0 | 2.96 Comm | 0.011539 | 0.011539 | 0.011539 | 0.0 | 1.95 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.07 Other | | 0.04397 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 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 : 316595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316595 -389.51064 -389.51064 -40.778868 -49.427275 -9.2778241 -63.631503 -389.51064 0 316600 -389.51065 -389.51065 1.8671021 19.13317 17.756887 -31.288751 -389.51065 0 316700 -389.51067 -389.51067 -0.015389238 0.0074631953 -0.028123893 -0.025507018 -389.51067 0 316800 -389.51067 -389.51067 0.003958573 0.0060708828 -0.0018139483 0.0076187846 -389.51067 0 316900 -389.51067 -389.51067 -8.672993e-05 -8.9354971e-05 -8.1318279e-05 -8.9516539e-05 -389.51067 0 316990 -389.51067 -389.51067 5.9261272e-08 -8.5688023e-07 8.8183027e-07 1.5283377e-07 -389.51067 0 Loop time of 0.222509 on 1 procs for 395 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 = -389.510642637 -389.510668181 -389.510668181 Force two-norm initial, final = 0.0981769 3.04215e-09 Force max component initial, final = 0.0767646 1.06373e-09 Final line search alpha, max atom move = 1 1.06373e-09 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18807 | 0.18807 | 0.18807 | 0.0 | 84.52 Neigh | 0.0037875 | 0.0037875 | 0.0037875 | 0.0 | 1.70 Comm | 0.0075111 | 0.0075111 | 0.0075111 | 0.0 | 3.38 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.03 Modify | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.14 Other | | 0.02276 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14615 ave 14615 max 14615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14615 Ave neighs/atom = 125.991 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 : 316990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316990 -389.49439 -389.49439 -38.781426 -95.272229 -72.12864 51.05659 -389.49439 0 317000 -389.49447 -389.49447 -4.213274 -9.7625186 -10.024387 7.1470837 -389.49447 0 317100 -389.4945 -389.4945 -0.2711 -0.32797981 -0.17150751 -0.31381269 -389.4945 0 317200 -389.4945 -389.4945 -0.38975911 -0.46746691 -0.54883973 -0.1529707 -389.4945 0 317300 -389.4945 -389.4945 -0.14765436 -0.20511408 -0.14523774 -0.092611248 -389.4945 0 317400 -389.4945 -389.4945 -0.0033963292 -0.0074117187 -0.0025519346 -0.00022533419 -389.4945 0 317444 -389.4945 -389.4945 -0.001004493 -0.00091046301 -0.0012180229 -0.00088499304 -389.4945 0 Loop time of 0.301959 on 1 procs for 454 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 = -389.494392191 -389.494498256 -389.494498256 Force two-norm initial, final = 0.159513 2.34304e-06 Force max component initial, final = 0.114929 1.46938e-06 Final line search alpha, max atom move = 1 1.46938e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25053 | 0.25053 | 0.25053 | 0.0 | 82.97 Neigh | 0.0079768 | 0.0079768 | 0.0079768 | 0.0 | 2.64 Comm | 0.010402 | 0.010402 | 0.010402 | 0.0 | 3.44 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.03 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.14 Other | | 0.03253 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14619 ave 14619 max 14619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14619 Ave neighs/atom = 126.026 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 : 317444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317444 -389.4696 -389.4696 5.568215 -67.991273 -83.796289 168.49221 -389.4696 0 317500 -389.4701 -389.4701 5.7300355 20.105031 -9.6952067 6.7802821 -389.4701 0 317600 -389.47013 -389.47013 1.1125591 2.1611777 1.7177333 -0.54123359 -389.47013 0 317700 -389.47013 -389.47013 0.26188568 0.378413 0.36930679 0.037937251 -389.47013 0 317800 -389.47013 -389.47013 1.0384401 1.3528168 1.0559933 0.70651014 -389.47013 0 317900 -389.47013 -389.47013 0.00090222576 0.0022022004 0.0011776766 -0.00067319974 -389.47013 0 317920 -389.47013 -389.47013 -0.001204743 -0.0014255884 -0.0011591328 -0.0010295079 -389.47013 0 Loop time of 0.436696 on 1 procs for 476 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 = -389.469600398 -389.470129061 -389.470129061 Force two-norm initial, final = 0.248752 3.20657e-06 Force max component initial, final = 0.20325 1.71998e-06 Final line search alpha, max atom move = 1 1.71998e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36867 | 0.36867 | 0.36867 | 0.0 | 84.42 Neigh | 0.0080385 | 0.0080385 | 0.0080385 | 0.0 | 1.84 Comm | 0.026136 | 0.026136 | 0.026136 | 0.0 | 5.98 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.10 Other | | 0.0333 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14619 ave 14619 max 14619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14619 Ave neighs/atom = 126.026 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 : 317920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317920 -389.44053 -389.44053 78.87397 19.076555 -56.198031 273.74338 -389.44053 0 318000 -389.44173 -389.44173 -11.487286 -0.59582803 -22.26048 -11.605551 -389.44173 0 318100 -389.44176 -389.44176 -1.4325585 -1.4881315 -1.1501304 -1.6594137 -389.44176 0 318200 -389.44176 -389.44176 -0.50293199 -0.59519621 0.021583457 -0.93518322 -389.44176 0 318300 -389.44176 -389.44176 0.17754599 0.67415926 0.31122144 -0.45274274 -389.44176 0 318400 -389.44176 -389.44176 0.00033062401 0.015596197 0.0032313484 -0.017835674 -389.44176 0 318500 -389.44176 -389.44176 -0.066744384 -0.068836923 -0.071849766 -0.059546463 -389.44176 0 318600 -389.44176 -389.44176 0.01711334 0.014387481 0.020902328 0.01605021 -389.44176 0 318700 -389.44176 -389.44176 1.9289408e-06 -9.164029e-06 1.8291168e-05 -3.3403164e-06 -389.44176 0 318800 -389.44176 -389.44176 -5.7809398e-08 -5.7517102e-08 -6.4761866e-08 -5.1149227e-08 -389.44176 0 318846 -389.44176 -389.44176 3.122511e-09 3.0452897e-09 4.8103667e-09 1.5118765e-09 -389.44176 0 Loop time of 0.804722 on 1 procs for 926 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.440529431 -389.441761298 -389.441761298 Force two-norm initial, final = 0.349355 8.25195e-12 Force max component initial, final = 0.330233 5.80523e-12 Final line search alpha, max atom move = 1 5.80523e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61327 | 0.61327 | 0.61327 | 0.0 | 76.21 Neigh | 0.090922 | 0.090922 | 0.090922 | 0.0 | 11.30 Comm | 0.02206 | 0.02206 | 0.02206 | 0.0 | 2.74 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.11 Other | | 0.07743 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14598 ave 14598 max 14598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14598 Ave neighs/atom = 125.845 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318846 -389.42249 -389.42249 218.87225 129.41491 129.83724 397.36461 -389.42249 0 318900 -389.42441 -389.42441 -32.535654 -161.65334 71.590201 -7.5438203 -389.42441 0 319000 -389.42464 -389.42464 0.54838765 -3.7802717 3.1031572 2.3222775 -389.42464 0 319100 -389.42464 -389.42464 0.76560871 1.3098688 -0.12676502 1.1137223 -389.42464 0 319200 -389.42464 -389.42464 -1.156071 2.9026445 -2.53017 -3.8406874 -389.42464 0 319300 -389.42464 -389.42464 -0.24141086 -0.18508596 -0.28522581 -0.25392081 -389.42464 0 319400 -389.42464 -389.42464 -0.010876556 -0.0097755107 -0.017839025 -0.0050151322 -389.42464 0 319500 -389.42464 -389.42464 -0.00094041074 -0.0099461835 0.0042814256 0.0028435257 -389.42464 0 319523 -389.42464 -389.42464 0.0036662544 0.0034096884 0.0043234197 0.003265655 -389.42464 0 Loop time of 0.51149 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 = -389.422494627 -389.424640338 -389.424640338 Force two-norm initial, final = 0.537521 1.36499e-05 Force max component initial, final = 0.479461 5.21938e-06 Final line search alpha, max atom move = 1 5.21938e-06 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40202 | 0.40202 | 0.40202 | 0.0 | 78.60 Neigh | 0.03732 | 0.03732 | 0.03732 | 0.0 | 7.30 Comm | 0.018277 | 0.018277 | 0.018277 | 0.0 | 3.57 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.14 Other | | 0.05305 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 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 : 319523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319523 -389.39737 -389.39737 181.98682 162.99831 -5.1593766 388.12152 -389.39737 0 319600 -389.39989 -389.39989 -2.068192 12.432498 -17.055425 -1.5816488 -389.39989 0 319700 -389.39997 -389.39997 0.33820801 0.21941433 -0.292917 1.0881267 -389.39997 0 319800 -389.39997 -389.39997 -0.10934162 -0.12207691 -0.10744718 -0.098500759 -389.39997 0 319900 -389.39997 -389.39997 0.0021072203 -0.0018406122 0.0029901435 0.0051721297 -389.39997 0 319951 -389.39997 -389.39997 -0.0016683736 -0.0019766071 0.00097780082 -0.0040063146 -389.39997 0 Loop time of 0.38575 on 1 procs for 428 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 = -389.397370674 -389.399973379 -389.399973379 Force two-norm initial, final = 0.520754 1.18305e-05 Force max component initial, final = 0.468522 4.83508e-06 Final line search alpha, max atom move = 1 4.83508e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29451 | 0.29451 | 0.29451 | 0.0 | 76.35 Neigh | 0.030039 | 0.030039 | 0.030039 | 0.0 | 7.79 Comm | 0.012403 | 0.012403 | 0.012403 | 0.0 | 3.22 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.12 Other | | 0.04827 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14516 Ave neighs/atom = 125.138 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 : 319951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319951 -389.38149 -389.38149 232.07949 246.55047 18.56832 431.11967 -389.38149 0 320000 -389.3842 -389.3842 10.456348 19.809859 -0.067708206 11.626893 -389.3842 0 320100 -389.38453 -389.38453 -3.6683538 -5.3897219 -1.6561984 -3.959141 -389.38453 0 320200 -389.38453 -389.38453 0.23109628 -0.041010005 0.72201946 0.012279398 -389.38453 0 320300 -389.38453 -389.38453 0.080673395 0.068862927 -0.02901033 0.20216759 -389.38453 0 320400 -389.38454 -389.38454 -0.41855808 -0.18830945 -0.63940529 -0.42795949 -389.38454 0 320500 -389.38454 -389.38454 -0.057180433 -0.16988427 0.034035171 -0.035692203 -389.38454 0 320585 -389.38454 -389.38454 0.0090755466 0.0064438304 0.018005313 0.002777496 -389.38454 0 Loop time of 0.444237 on 1 procs for 634 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381491338 -389.384535215 -389.384535215 Force two-norm initial, final = 0.611162 3.00691e-05 Force max component initial, final = 0.520671 2.17646e-05 Final line search alpha, max atom move = 1 2.17646e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36436 | 0.36436 | 0.36436 | 0.0 | 82.02 Neigh | 0.016731 | 0.016731 | 0.016731 | 0.0 | 3.77 Comm | 0.015748 | 0.015748 | 0.015748 | 0.0 | 3.54 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.13 Other | | 0.0467 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14508 ave 14508 max 14508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14508 Ave neighs/atom = 125.069 Neighbor list builds = 45 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320585 -389.37424 -389.37424 162.10974 143.9855 -12.385711 354.72944 -389.37424 0 320600 -389.37535 -389.37535 7.3134424 10.245445 -11.048367 22.743249 -389.37535 0 320700 -389.37596 -389.37596 -6.2560768 -1.326267 -11.13564 -6.3063235 -389.37596 0 320800 -389.37596 -389.37596 -2.2152262 0.099528194 -3.286656 -3.4585508 -389.37596 0 320900 -389.37597 -389.37597 -1.4250355 -3.1610089 -1.1296734 0.015575889 -389.37597 0 321000 -389.37597 -389.37597 -1.2768863 -2.6811654 0.045059968 -1.1945536 -389.37597 0 321100 -389.37597 -389.37597 -0.63090776 0.28050418 -1.1749836 -0.99824389 -389.37597 0 321200 -389.37597 -389.37597 -0.35921461 -0.5449426 0.074701397 -0.60740264 -389.37597 0 321300 -389.37597 -389.37597 -0.15791926 -0.23807222 -0.16196583 -0.073719744 -389.37597 0 321400 -389.37597 -389.37597 -0.0010159324 -0.0022015834 -0.00081345656 -3.2757202e-05 -389.37597 0 321500 -389.37597 -389.37597 0.00033423205 0.00025718036 0.0007264327 1.9083099e-05 -389.37597 0 321600 -389.37597 -389.37597 -6.1231663e-06 2.7138938e-06 -8.2137181e-06 -1.2869675e-05 -389.37597 0 321633 -389.37597 -389.37597 -6.763895e-10 2.1726215e-07 -8.6142154e-08 -1.3314917e-07 -389.37597 0 Loop time of 0.842102 on 1 procs for 1048 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.374243268 -389.375973004 -389.375973004 Force two-norm initial, final = 0.471014 3.83358e-10 Force max component initial, final = 0.428654 2.62622e-10 Final line search alpha, max atom move = 1 2.62622e-10 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68679 | 0.68679 | 0.68679 | 0.0 | 81.56 Neigh | 0.036894 | 0.036894 | 0.036894 | 0.0 | 4.38 Comm | 0.025614 | 0.025614 | 0.025614 | 0.0 | 3.04 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.12 Other | | 0.09162 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 108 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 : 321633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321633 -389.36973 -389.36973 158.5757 207.77316 -19.204216 287.15814 -389.36973 0 321700 -389.37078 -389.37078 3.652447 -2.184625 8.8800069 4.2619589 -389.37078 0 321800 -389.37082 -389.37082 0.02882779 0.66573933 -1.0475959 0.46833999 -389.37082 0 321900 -389.37083 -389.37083 0.088161888 0.087170811 0.049104263 0.12821059 -389.37083 0 322000 -389.37083 -389.37083 -0.0066508001 0.0032132121 0.023482871 -0.046648484 -389.37083 0 322062 -389.37083 -389.37083 -0.0016793858 -0.0011168589 0.005762401 -0.0096836997 -389.37083 0 Loop time of 0.478246 on 1 procs for 429 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 = -389.369726098 -389.370825117 -389.370825117 Force two-norm initial, final = 0.435679 1.57617e-05 Force max component initial, final = 0.347125 1.17051e-05 Final line search alpha, max atom move = 1 1.17051e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41661 | 0.41661 | 0.41661 | 0.0 | 87.11 Neigh | 0.016664 | 0.016664 | 0.016664 | 0.0 | 3.48 Comm | 0.010885 | 0.010885 | 0.010885 | 0.0 | 2.28 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.09 Other | | 0.03357 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14459 Ave neighs/atom = 124.647 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 : 322062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322062 -389.36969 -389.36969 184.63936 310.09025 -13.991104 257.81893 -389.36969 0 322100 -389.37055 -389.37055 -15.569299 -6.7801073 -30.917125 -9.0106656 -389.37055 0 322200 -389.37065 -389.37065 -0.070484792 0.16987016 0.30373604 -0.68506058 -389.37065 0 322300 -389.37065 -389.37065 -0.43687012 -0.14242434 -0.14685697 -1.0213291 -389.37065 0 322400 -389.37065 -389.37065 -0.17118663 -0.33269772 -0.025420577 -0.1554416 -389.37065 0 322500 -389.37065 -389.37065 -0.047642518 -0.053139744 -0.05520014 -0.034587669 -389.37065 0 322600 -389.37065 -389.37065 -8.0716518e-06 -0.000187197 0.00018359348 -2.0611435e-05 -389.37065 0 322700 -389.37065 -389.37065 3.7322447e-06 -4.7459211e-06 4.3482402e-06 1.1594415e-05 -389.37065 0 322800 -389.37065 -389.37065 1.1270208e-09 -4.9164924e-09 1.2166824e-09 7.0808725e-09 -389.37065 0 322841 -389.37065 -389.37065 -4.9379892e-09 -9.000375e-09 -2.7422279e-09 -3.0713646e-09 -389.37065 0 Loop time of 0.602552 on 1 procs for 779 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.369689741 -389.370650836 -389.370650836 Force two-norm initial, final = 0.492924 1.90636e-11 Force max component initial, final = 0.374955 1.08829e-11 Final line search alpha, max atom move = 1 1.08829e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51198 | 0.51198 | 0.51198 | 0.0 | 84.97 Neigh | 0.021379 | 0.021379 | 0.021379 | 0.0 | 3.55 Comm | 0.017097 | 0.017097 | 0.017097 | 0.0 | 2.84 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.11 Other | | 0.05127 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14459 Ave neighs/atom = 124.647 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 : 322841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322841 -389.3743 -389.3743 137.71756 202.86493 -8.1174983 218.40526 -389.3743 0 322900 -389.37484 -389.37484 1.6182382 -40.338772 31.909725 13.283761 -389.37484 0 323000 -389.37488 -389.37488 0.19288088 0.20226768 0.24087768 0.13549729 -389.37488 0 323100 -389.37488 -389.37488 0.099598549 0.080248824 0.048521191 0.17002563 -389.37488 0 323200 -389.37488 -389.37488 0.70914768 0.496122 1.2355616 0.39575945 -389.37488 0 323300 -389.37488 -389.37488 -0.0015014948 -0.00124965 -0.001809825 -0.0014450094 -389.37488 0 323326 -389.37488 -389.37488 -0.017467222 -0.018171515 -0.028320545 -0.0059096056 -389.37488 0 Loop time of 0.591603 on 1 procs for 485 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.374302208 -389.374875317 -389.374875317 Force two-norm initial, final = 0.363908 4.2573e-05 Force max component initial, final = 0.264175 3.42711e-05 Final line search alpha, max atom move = 1 3.42711e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46669 | 0.46669 | 0.46669 | 0.0 | 78.89 Neigh | 0.035273 | 0.035273 | 0.035273 | 0.0 | 5.96 Comm | 0.023628 | 0.023628 | 0.023628 | 0.0 | 3.99 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.07 Other | | 0.0655 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14459 Ave neighs/atom = 124.647 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 : 323326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323326 -389.37724 -389.37724 64.2396 20.937233 -3.8539278 175.63549 -389.37724 0 323400 -389.37749 -389.37749 -0.26085259 -0.27569075 -0.1738624 -0.3330046 -389.37749 0 323500 -389.37753 -389.37753 -0.024129104 0.10197334 0.10161246 -0.27597311 -389.37753 0 323600 -389.37753 -389.37753 4.823879e-05 -0.00029678702 0.00037327302 6.8230371e-05 -389.37753 0 323671 -389.37753 -389.37753 4.1526151e-06 -6.1615639e-05 3.460522e-05 3.9468264e-05 -389.37753 0 Loop time of 0.222639 on 1 procs for 345 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 = -389.377236635 -389.377526443 -389.377526443 Force two-norm initial, final = 0.215502 9.84027e-08 Force max component initial, final = 0.212494 7.45612e-08 Final line search alpha, max atom move = 1 7.45612e-08 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1734 | 0.1734 | 0.1734 | 0.0 | 77.89 Neigh | 0.019122 | 0.019122 | 0.019122 | 0.0 | 8.59 Comm | 0.0080464 | 0.0080464 | 0.0080464 | 0.0 | 3.61 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.13 Other | | 0.02173 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 323671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323671 -389.37666 -389.37666 75.963223 27.294968 5.5682599 195.02644 -389.37666 0 323700 -389.37694 -389.37694 0.03738872 9.4456959 -14.861762 5.5282325 -389.37694 0 323800 -389.37701 -389.37701 -1.9245398 -2.4146908 -1.4074555 -1.9514729 -389.37701 0 323900 -389.37701 -389.37701 -0.93962486 -0.40339125 -1.1434072 -1.2720762 -389.37701 0 324000 -389.37701 -389.37701 -0.77014405 -1.0692653 -0.6530617 -0.58810515 -389.37701 0 324100 -389.37701 -389.37701 0.052690789 0.11297914 -0.055176198 0.10026943 -389.37701 0 324147 -389.37701 -389.37701 -0.017762079 -0.01508487 -0.023238761 -0.014962606 -389.37701 0 Loop time of 0.474241 on 1 procs for 476 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.376659438 -389.377014982 -389.377014982 Force two-norm initial, final = 0.239494 4.71574e-05 Force max component initial, final = 0.235989 2.81285e-05 Final line search alpha, max atom move = 1 2.81285e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40536 | 0.40536 | 0.40536 | 0.0 | 85.47 Neigh | 0.010751 | 0.010751 | 0.010751 | 0.0 | 2.27 Comm | 0.010266 | 0.010266 | 0.010266 | 0.0 | 2.16 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.10 Other | | 0.04732 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 324147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324147 -389.37355 -389.37355 83.68679 26.908562 16.118163 208.03364 -389.37355 0 324200 -389.3739 -389.3739 -2.7392502 2.2429656 4.0303454 -14.491062 -389.3739 0 324300 -389.37395 -389.37395 -1.3861989 11.480189 2.3780545 -18.016841 -389.37395 0 324400 -389.37396 -389.37396 0.45837003 0.34383639 0.042711653 0.98856205 -389.37396 0 324500 -389.37396 -389.37396 0.10615084 0.13432619 0.095157029 0.088969311 -389.37396 0 324600 -389.37396 -389.37396 -0.0029981408 -0.0032640212 -0.0029154337 -0.0028149675 -389.37396 0 324650 -389.37396 -389.37396 -4.9234123e-05 -3.5649022e-05 -6.5075913e-05 -4.6977435e-05 -389.37396 0 Loop time of 0.365633 on 1 procs for 503 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.373551043 -389.373956978 -389.373956978 Force two-norm initial, final = 0.255625 2.45501e-07 Force max component initial, final = 0.251774 7.87856e-08 Final line search alpha, max atom move = 1 7.87856e-08 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28538 | 0.28538 | 0.28538 | 0.0 | 78.05 Neigh | 0.032786 | 0.032786 | 0.032786 | 0.0 | 8.97 Comm | 0.012733 | 0.012733 | 0.012733 | 0.0 | 3.48 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.13 Other | | 0.03418 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 324650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324650 -389.37042 -389.37042 0.29378077 -146.41511 23.90632 123.39013 -389.37042 0 324700 -389.37057 -389.37057 0.091072996 -2.2699341 0.42833376 2.1148193 -389.37057 0 324800 -389.37058 -389.37058 -0.85439478 0.29956544 -0.95490162 -1.9078482 -389.37058 0 324900 -389.37058 -389.37058 -1.0679868 0.14372667 -1.5169622 -1.8307247 -389.37058 0 325000 -389.37058 -389.37058 -1.1755695 -0.46574575 -1.2888122 -1.7721504 -389.37058 0 325100 -389.37059 -389.37059 0.02392106 -0.052556162 0.11177093 0.012548417 -389.37059 0 325200 -389.37059 -389.37059 -0.00011632794 -0.00048293649 -9.3847275e-05 0.00022779995 -389.37059 0 325204 -389.37059 -389.37059 8.3139006e-06 -0.00011739505 0.00023738337 -9.5046613e-05 -389.37059 0 Loop time of 0.557272 on 1 procs for 554 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.370422073 -389.370585746 -389.370585746 Force two-norm initial, final = 0.234919 6.62025e-07 Force max component initial, final = 0.177237 2.87362e-07 Final line search alpha, max atom move = 1 2.87362e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50176 | 0.50176 | 0.50176 | 0.0 | 90.04 Neigh | 0.0104 | 0.0104 | 0.0104 | 0.0 | 1.87 Comm | 0.011043 | 0.011043 | 0.011043 | 0.0 | 1.98 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.09 Other | | 0.03349 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 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 : 325204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325204 -389.37141 -389.37141 -79.433236 -258.34574 34.244558 -14.198531 -389.37141 0 325300 -389.37165 -389.37165 1.2197396 -0.57887223 1.254988 2.9831031 -389.37165 0 325400 -389.37165 -389.37165 0.66899629 0.44295952 1.4353166 0.12871279 -389.37165 0 325500 -389.37165 -389.37165 0.4449828 -0.059331746 0.97171429 0.42256584 -389.37165 0 325600 -389.37165 -389.37165 -0.0017857728 0.011274654 -0.0073466841 -0.0092852877 -389.37165 0 325636 -389.37165 -389.37165 -0.00060350205 -0.00090139795 0.00042340079 -0.001332509 -389.37165 0 Loop time of 0.260359 on 1 procs for 432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.371405456 -389.371654849 -389.371654849 Force two-norm initial, final = 0.318747 9.89623e-06 Force max component initial, final = 0.312744 2.12244e-06 Final line search alpha, max atom move = 1 2.12244e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21936 | 0.21936 | 0.21936 | 0.0 | 84.25 Neigh | 0.0052099 | 0.0052099 | 0.0052099 | 0.0 | 2.00 Comm | 0.0086091 | 0.0086091 | 0.0086091 | 0.0 | 3.31 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.03 Modify | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.14 Other | | 0.02674 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 16 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 : 325636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325636 -389.37684 -389.37684 -77.548385 -181.22502 51.681714 -103.10185 -389.37684 0 325700 -389.37718 -389.37718 0.83486356 1.5890449 -0.072819218 0.98836501 -389.37718 0 325800 -389.37719 -389.37719 0.50839475 0.39232486 0.38468197 0.74817743 -389.37719 0 325900 -389.37719 -389.37719 0.066002427 0.095614984 0.098538502 0.0038537957 -389.37719 0 326000 -389.37719 -389.37719 -0.0019829817 -0.0046227995 0.0026672654 -0.0039934111 -389.37719 0 326100 -389.37719 -389.37719 -0.0036597286 0.0025442114 0.00042785364 -0.013951251 -389.37719 0 326175 -389.37719 -389.37719 0.000490037 0.00060837182 0.00043332653 0.00042841266 -389.37719 0 Loop time of 0.343286 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 = -389.376840482 -389.37718899 -389.37718899 Force two-norm initial, final = 0.264009 1.04648e-06 Force max component initial, final = 0.219356 7.36431e-07 Final line search alpha, max atom move = 1 7.36431e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28081 | 0.28081 | 0.28081 | 0.0 | 81.80 Neigh | 0.015337 | 0.015337 | 0.015337 | 0.0 | 4.47 Comm | 0.011796 | 0.011796 | 0.011796 | 0.0 | 3.44 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.14 Other | | 0.03478 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 326175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326175 -389.38417 -389.38417 -62.070551 -101.71776 68.80386 -153.29775 -389.38417 0 326200 -389.38456 -389.38456 -30.400977 -31.636567 -19.019585 -40.54678 -389.38456 0 326300 -389.38462 -389.38462 -3.4661962 -5.0167576 -7.3554402 1.9736091 -389.38462 0 326400 -389.38462 -389.38462 0.089583988 0.12380701 0.053201755 0.091743202 -389.38462 0 326500 -389.38462 -389.38462 0.0013244264 0.03836705 -0.0069091438 -0.027484627 -389.38462 0 326600 -389.38462 -389.38462 -0.0042806374 -0.0042569409 -0.0045929588 -0.0039920127 -389.38462 0 326621 -389.38462 -389.38462 -5.3508685e-05 -0.00015399889 -0.00012993467 0.0001234075 -389.38462 0 Loop time of 0.299372 on 1 procs for 446 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 = -389.384174067 -389.384620027 -389.384620027 Force two-norm initial, final = 0.242133 2.96708e-07 Force max component initial, final = 0.185525 1.86366e-07 Final line search alpha, max atom move = 1 1.86366e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23907 | 0.23907 | 0.23907 | 0.0 | 79.86 Neigh | 0.01885 | 0.01885 | 0.01885 | 0.0 | 6.30 Comm | 0.01041 | 0.01041 | 0.01041 | 0.0 | 3.48 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.15 Other | | 0.03052 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 326621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326621 -389.39424 -389.39424 -117.33586 -191.30844 51.441889 -212.14104 -389.39424 0 326700 -389.39513 -389.39513 0.55784283 5.2492386 1.056636 -4.6323462 -389.39513 0 326800 -389.39515 -389.39515 0.6361975 1.1439107 -0.0069142291 0.771596 -389.39515 0 326900 -389.39515 -389.39515 1.1984187 2.6264478 -1.1140502 2.0828585 -389.39515 0 327000 -389.39515 -389.39515 0.86803857 1.206988 0.67973014 0.71739754 -389.39515 0 327100 -389.39515 -389.39515 0.12881091 0.15908036 0.1226392 0.10471316 -389.39515 0 327200 -389.39515 -389.39515 0.027232061 0.029750201 0.028069938 0.023876044 -389.39515 0 327300 -389.39515 -389.39515 0.031304812 0.043196974 0.020896474 0.029820989 -389.39515 0 327400 -389.39515 -389.39515 0.00099213425 -0.0046452007 -0.00048515394 0.0081067574 -389.39515 0 327456 -389.39515 -389.39515 0.00014771 0.00014727111 0.00015224102 0.00014361786 -389.39515 0 Loop time of 0.741029 on 1 procs for 835 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 = -389.394237375 -389.395154613 -389.395154613 Force two-norm initial, final = 0.356576 3.57663e-07 Force max component initial, final = 0.256701 1.84123e-07 Final line search alpha, max atom move = 1 1.84123e-07 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60914 | 0.60914 | 0.60914 | 0.0 | 82.20 Neigh | 0.021555 | 0.021555 | 0.021555 | 0.0 | 2.91 Comm | 0.018152 | 0.018152 | 0.018152 | 0.0 | 2.45 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.10 Other | | 0.09132 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 327456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327456 -389.41083 -389.41083 -115.78605 -182.32534 48.947315 -213.98012 -389.41083 0 327500 -389.41177 -389.41177 -93.655842 -51.890811 -115.49405 -113.58267 -389.41177 0 327600 -389.41189 -389.41189 -0.0079913833 -0.02123695 0.042078095 -0.044815295 -389.41189 0 327700 -389.41189 -389.41189 0.59989059 0.49657488 0.76480508 0.53829181 -389.41189 0 327800 -389.41189 -389.41189 0.039541907 0.2322106 -0.021695998 -0.09188888 -389.41189 0 327891 -389.41189 -389.41189 0.00084266065 0.0010939457 0.0016645139 -0.00023047761 -389.41189 0 Loop time of 0.431909 on 1 procs for 435 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 = -389.410834451 -389.411886009 -389.411886009 Force two-norm initial, final = 0.35119 2.42937e-06 Force max component initial, final = 0.258854 2.01249e-06 Final line search alpha, max atom move = 1 2.01249e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36459 | 0.36459 | 0.36459 | 0.0 | 84.41 Neigh | 0.027782 | 0.027782 | 0.027782 | 0.0 | 6.43 Comm | 0.010713 | 0.010713 | 0.010713 | 0.0 | 2.48 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.09 Other | | 0.02837 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 327891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327891 -389.43154 -389.43154 -73.25332 -95.439244 48.075298 -172.39601 -389.43154 0 327900 -389.43196 -389.43196 -6.2288215 -7.4057088 -84.200447 72.919691 -389.43196 0 328000 -389.43229 -389.43229 9.8955249 12.549273 7.915329 9.2219728 -389.43229 0 328100 -389.4323 -389.4323 0.1778482 0.2818091 0.076981104 0.17475441 -389.4323 0 328200 -389.4323 -389.4323 0.049463228 -0.0010357749 0.04012385 0.10930161 -389.4323 0 328300 -389.4323 -389.4323 0.2527337 0.28462359 0.3153722 0.1582053 -389.4323 0 328400 -389.4323 -389.4323 0.00052657228 -0.0012761222 -0.0074974719 0.010353311 -389.4323 0 328453 -389.4323 -389.4323 -0.0063245969 -0.0080296823 -0.0038165238 -0.0071275847 -389.4323 0 Loop time of 0.479517 on 1 procs for 562 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431541884 -389.4322965 -389.4322965 Force two-norm initial, final = 0.251497 1.39002e-05 Force max component initial, final = 0.208486 9.7087e-06 Final line search alpha, max atom move = 1 9.7087e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40733 | 0.40733 | 0.40733 | 0.0 | 84.95 Neigh | 0.020725 | 0.020725 | 0.020725 | 0.0 | 4.32 Comm | 0.013106 | 0.013106 | 0.013106 | 0.0 | 2.73 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.10 Other | | 0.03776 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14503 ave 14503 max 14503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14503 Ave neighs/atom = 125.026 Neighbor list builds = 62 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 : 328453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328453 -389.45089 -389.45089 -65.830526 -65.774547 10.001569 -141.7186 -389.45089 0 328500 -389.45141 -389.45141 6.7863738 4.6026833 10.057251 5.6991868 -389.45141 0 328600 -389.45147 -389.45147 -1.6980068 -2.2080278 -1.3633288 -1.5226639 -389.45147 0 328700 -389.45147 -389.45147 -0.16009949 -0.12930676 -0.1045775 -0.24641419 -389.45147 0 328800 -389.45147 -389.45147 -0.079142309 -0.084939999 -0.071973138 -0.080513789 -389.45147 0 328900 -389.45147 -389.45147 0.00057619688 0.0049717319 -0.00066335202 -0.0025797892 -389.45147 0 329000 -389.45147 -389.45147 0.0019022913 0.010683882 0.0023365441 -0.0073135525 -389.45147 0 329064 -389.45147 -389.45147 0.0037532476 0.0033769685 0.0031596158 0.0047231586 -389.45147 0 Loop time of 0.390746 on 1 procs for 611 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 = -389.450886733 -389.451467197 -389.451467197 Force two-norm initial, final = 0.195468 9.46969e-06 Force max component initial, final = 0.171347 5.71149e-06 Final line search alpha, max atom move = 1 5.71149e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31592 | 0.31592 | 0.31592 | 0.0 | 80.85 Neigh | 0.022045 | 0.022045 | 0.022045 | 0.0 | 5.64 Comm | 0.013497 | 0.013497 | 0.013497 | 0.0 | 3.45 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.13 Other | | 0.03867 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 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 : 329064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329064 -389.465 -389.465 -110.2758 -83.924717 -19.142033 -227.76064 -389.465 0 329100 -389.46594 -389.46594 51.972219 94.238925 65.981266 -4.3035361 -389.46594 0 329200 -389.4665 -389.4665 -2.328566 -6.1111481 -7.4681778 6.5936281 -389.4665 0 329300 -389.46651 -389.46651 0.22416752 0.24988094 0.28459149 0.13803014 -389.46651 0 329400 -389.46651 -389.46651 -0.26129091 -0.24470082 -0.38612035 -0.15305154 -389.46651 0 329500 -389.46651 -389.46651 -0.038096327 -0.029461073 -0.01730785 -0.067520057 -389.46651 0 329600 -389.46651 -389.46651 -0.0041469446 -0.0046947015 -0.0045059221 -0.0032402102 -389.46651 0 329700 -389.46651 -389.46651 -2.6030777e-05 0.00010409356 -3.6526496e-06 -0.00017853324 -389.46651 0 329738 -389.46651 -389.46651 -1.2909757e-05 4.9750237e-06 -9.1614811e-06 -3.4542812e-05 -389.46651 0 Loop time of 0.67083 on 1 procs for 674 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 = -389.46500497 -389.466511593 -389.466511593 Force two-norm initial, final = 0.298321 9.37825e-08 Force max component initial, final = 0.27532 4.17746e-08 Final line search alpha, max atom move = 1 4.17746e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53848 | 0.53848 | 0.53848 | 0.0 | 80.27 Neigh | 0.058266 | 0.058266 | 0.058266 | 0.0 | 8.69 Comm | 0.017021 | 0.017021 | 0.017021 | 0.0 | 2.54 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.09 Other | | 0.05635 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 144 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 : 329738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329738 -389.47655 -389.47655 -138.96631 -78.381558 -10.321721 -328.19566 -389.47655 0 329800 -389.47852 -389.47852 -25.97137 -66.54283 -54.891512 43.520232 -389.47852 0 329900 -389.47897 -389.47897 -2.3176717 -3.325699 -3.1438043 -0.48351178 -389.47897 0 330000 -389.47899 -389.47899 0.03397457 -0.072344226 0.092377207 0.081890729 -389.47899 0 330100 -389.47899 -389.47899 0.07745 0.07562859 0.087719681 0.069001729 -389.47899 0 330200 -389.47899 -389.47899 0.00093886632 0.00082207279 0.001261448 0.00073307814 -389.47899 0 330300 -389.47899 -389.47899 1.1495025e-06 1.0087116e-06 1.2367228e-06 1.2030731e-06 -389.47899 0 330400 -389.47899 -389.47899 -2.1442094e-09 -4.7009272e-09 2.0287763e-08 -2.2019464e-08 -389.47899 0 330500 -389.47899 -389.47899 2.1134644e-08 1.4974949e-08 1.0546316e-08 3.7882667e-08 -389.47899 0 330553 -389.47899 -389.47899 -2.6825898e-08 -2.7431547e-08 -2.8313186e-08 -2.473296e-08 -389.47899 0 Loop time of 0.667867 on 1 procs for 815 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 = -389.476549895 -389.478991268 -389.478991268 Force two-norm initial, final = 0.410588 5.63786e-11 Force max component initial, final = 0.396516 3.41742e-11 Final line search alpha, max atom move = 1 3.41742e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52495 | 0.52495 | 0.52495 | 0.0 | 78.60 Neigh | 0.050253 | 0.050253 | 0.050253 | 0.0 | 7.52 Comm | 0.020458 | 0.020458 | 0.020458 | 0.0 | 3.06 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.11 Other | | 0.07133 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14617 ave 14617 max 14617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14617 Ave neighs/atom = 126.009 Neighbor list builds = 146 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 : 330553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330553 -389.48331 -389.48331 -68.340256 -31.915771 7.9285359 -181.03353 -389.48331 0 330600 -389.4836 -389.4836 -15.293907 -0.25664726 -30.147774 -15.477301 -389.4836 0 330700 -389.48368 -389.48368 -1.0367223 -1.0206484 -0.94951578 -1.1400026 -389.48368 0 330800 -389.48368 -389.48368 0.0091023661 0.022688913 -0.028891701 0.033509887 -389.48368 0 330900 -389.48368 -389.48368 0.051814284 0.16177733 0.030368042 -0.036702518 -389.48368 0 330931 -389.48368 -389.48368 0.05445374 0.045883872 0.081947954 0.035529393 -389.48368 0 Loop time of 0.387623 on 1 procs for 378 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.483311656 -389.483683025 -389.483683025 Force two-norm initial, final = 0.223079 0.000122923 Force max component initial, final = 0.218581 9.89108e-05 Final line search alpha, max atom move = 1 9.89108e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34246 | 0.34246 | 0.34246 | 0.0 | 88.35 Neigh | 0.01167 | 0.01167 | 0.01167 | 0.0 | 3.01 Comm | 0.0084269 | 0.0084269 | 0.0084269 | 0.0 | 2.17 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.09 Other | | 0.02465 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 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 : 330931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330931 -389.47683 -389.47683 12.734405 6.4792329 29.409777 2.3142064 -389.47683 0 331000 -389.47696 -389.47696 -0.57113865 -0.93286267 -2.5554101 1.7748569 -389.47696 0 331100 -389.47696 -389.47696 -0.031767516 -0.050091708 -0.015205244 -0.030005596 -389.47696 0 331200 -389.47696 -389.47696 -0.00022871657 0.00077853893 -0.0018092039 0.00034451521 -389.47696 0 331300 -389.47696 -389.47696 5.2939494e-08 2.2908114e-07 8.4421548e-08 -1.546842e-07 -389.47696 0 331349 -389.47696 -389.47696 1.2241537e-07 3.4982827e-07 2.8790431e-08 -1.1372598e-08 -389.47696 0 Loop time of 0.277405 on 1 procs for 418 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 = -389.476825329 -389.476964637 -389.476964637 Force two-norm initial, final = 0.0537547 4.91245e-10 Force max component initial, final = 0.0355023 4.22326e-10 Final line search alpha, max atom move = 1 4.22326e-10 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2344 | 0.2344 | 0.2344 | 0.0 | 84.50 Neigh | 0.0041821 | 0.0041821 | 0.0041821 | 0.0 | 1.51 Comm | 0.0089469 | 0.0089469 | 0.0089469 | 0.0 | 3.23 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.03 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.15 Other | | 0.02938 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14609 ave 14609 max 14609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14609 Ave neighs/atom = 125.94 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 : 331349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331349 -389.45907 -389.45907 84.270325 44.048698 52.123235 156.63904 -389.45907 0 331400 -389.45984 -389.45984 -46.189416 -29.509136 -55.1899 -53.869213 -389.45984 0 331500 -389.45992 -389.45992 -0.16794057 -0.124603 -0.36473846 -0.014480244 -389.45992 0 331600 -389.45992 -389.45992 -0.00094741237 -0.39346582 0.36915664 0.021466943 -389.45992 0 331700 -389.45992 -389.45992 -0.0075089998 -0.014369132 -0.0013154625 -0.0068424047 -389.45992 0 331723 -389.45992 -389.45992 0.019061389 0.019993333 0.018303827 0.018887007 -389.45992 0 Loop time of 0.320019 on 1 procs for 374 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.459074549 -389.459924378 -389.459924378 Force two-norm initial, final = 0.219466 4.00527e-05 Force max component initial, final = 0.189097 2.41441e-05 Final line search alpha, max atom move = 1 2.41441e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27189 | 0.27189 | 0.27189 | 0.0 | 84.96 Neigh | 0.014941 | 0.014941 | 0.014941 | 0.0 | 4.67 Comm | 0.0085218 | 0.0085218 | 0.0085218 | 0.0 | 2.66 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.10 Other | | 0.02427 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14563 ave 14563 max 14563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14563 Ave neighs/atom = 125.543 Neighbor list builds = 49 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 : 331723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331723 -389.43464 -389.43464 148.53605 96.439685 75.442054 273.72642 -389.43464 0 331800 -389.43652 -389.43652 -15.419591 -5.4818851 -29.7173 -11.059588 -389.43652 0 331900 -389.43654 -389.43654 -0.13258877 -1.4420159 1.4577286 -0.41347898 -389.43654 0 332000 -389.43654 -389.43654 0.41108811 0.75665744 0.1844217 0.2921852 -389.43654 0 332100 -389.43654 -389.43654 0.2217603 0.28427919 0.09795297 0.28304874 -389.43654 0 332196 -389.43654 -389.43654 -0.023223292 -0.030248531 -0.021769966 -0.017651379 -389.43654 0 Loop time of 0.348043 on 1 procs for 473 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 = -389.434641585 -389.436544368 -389.436544368 Force two-norm initial, final = 0.376172 4.99995e-05 Force max component initial, final = 0.330522 3.65436e-05 Final line search alpha, max atom move = 1 3.65436e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25099 | 0.25099 | 0.25099 | 0.0 | 72.12 Neigh | 0.053456 | 0.053456 | 0.053456 | 0.0 | 15.36 Comm | 0.011816 | 0.011816 | 0.011816 | 0.0 | 3.39 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.13 Other | | 0.03124 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14528 ave 14528 max 14528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14528 Ave neighs/atom = 125.241 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 : 332196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332196 -389.40968 -389.40968 192.09186 160.93541 78.059952 337.28022 -389.40968 0 332200 -389.41014 -389.41014 -57.77769 -163.56988 -328.20721 318.44401 -389.41014 0 332300 -389.41228 -389.41228 0.11674479 -0.29372877 0.43899882 0.20496432 -389.41228 0 332400 -389.41228 -389.41228 -2.2230361 -2.2485574 -2.3799459 -2.0406051 -389.41228 0 332500 -389.41228 -389.41228 -0.31424522 -0.28427903 -0.41812396 -0.24033267 -389.41228 0 332600 -389.41228 -389.41228 -2.8320517 -3.1816884 -2.5803666 -2.7341002 -389.41228 0 332700 -389.41229 -389.41229 0.041331059 -0.0035562211 -0.03417933 0.16172873 -389.41229 0 332800 -389.41229 -389.41229 0.043204178 -0.016783939 0.038085802 0.10831067 -389.41229 0 332900 -389.41229 -389.41229 0.0081372213 -0.0060016592 0.010265585 0.020147738 -389.41229 0 333000 -389.41229 -389.41229 0.0078703459 0.0065365623 0.010108853 0.0069656223 -389.41229 0 333096 -389.41229 -389.41229 0.0013352968 0.0013156918 0.00046121422 0.0022289845 -389.41229 0 Loop time of 0.848606 on 1 procs for 900 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.40967576 -389.412285091 -389.412285091 Force two-norm initial, final = 0.475233 3.35247e-06 Force max component initial, final = 0.407427 2.69204e-06 Final line search alpha, max atom move = 1 2.69204e-06 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6657 | 0.6657 | 0.6657 | 0.0 | 78.45 Neigh | 0.031966 | 0.031966 | 0.031966 | 0.0 | 3.77 Comm | 0.032223 | 0.032223 | 0.032223 | 0.0 | 3.80 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.013095 | 0.013095 | 0.013095 | 0.0 | 1.54 Other | | 0.1055 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14504 ave 14504 max 14504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14504 Ave neighs/atom = 125.034 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 : 333096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333096 -389.39004 -389.39004 184.15902 205.14196 33.160298 314.17481 -389.39004 0 333100 -389.39037 -389.39037 -47.924388 -57.938975 -330.44471 244.61052 -389.39037 0 333200 -389.39211 -389.39211 5.4298086 4.5382372 7.2851526 4.4660361 -389.39211 0 333300 -389.39211 -389.39211 -0.40537913 -0.5267912 -0.36633185 -0.32301435 -389.39211 0 333400 -389.39211 -389.39211 -0.55325295 -0.71209119 -0.42656202 -0.52110563 -389.39211 0 333500 -389.39211 -389.39211 8.9987274e-05 -0.034611158 0.0080057519 0.026875368 -389.39211 0 333600 -389.39211 -389.39211 0.040921963 0.033880366 0.021384374 0.067501151 -389.39211 0 333700 -389.39211 -389.39211 0.0063636539 0.0064685565 0.006661403 0.0059610021 -389.39211 0 333706 -389.39211 -389.39211 0.018552748 0.0040643971 0.0054772169 0.046116631 -389.39211 0 Loop time of 0.495862 on 1 procs for 610 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 = -389.390040078 -389.392114875 -389.392114875 Force two-norm initial, final = 0.467913 5.70002e-05 Force max component initial, final = 0.379707 5.57315e-05 Final line search alpha, max atom move = 1 5.57315e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4158 | 0.4158 | 0.4158 | 0.0 | 83.85 Neigh | 0.024632 | 0.024632 | 0.024632 | 0.0 | 4.97 Comm | 0.013201 | 0.013201 | 0.013201 | 0.0 | 2.66 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.12 Other | | 0.04153 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14504 ave 14504 max 14504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14504 Ave neighs/atom = 125.034 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 : 333706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333706 -389.37611 -389.37611 92.619818 120.02067 -49.740003 207.57879 -389.37611 0 333800 -389.37704 -389.37704 4.8412979 8.3404454 6.0595732 0.1238751 -389.37704 0 333900 -389.37705 -389.37705 -0.22235506 -0.22572291 -0.57079263 0.12945035 -389.37705 0 334000 -389.37705 -389.37705 -0.24563197 -0.33367282 -0.52151262 0.11828953 -389.37705 0 334100 -389.37705 -389.37705 0.26432496 0.28446701 0.23946064 0.26904724 -389.37705 0 334200 -389.37705 -389.37705 -0.00014827361 -0.00021663193 -0.00012889186 -9.9297049e-05 -389.37705 0 334300 -389.37705 -389.37705 -2.7097053e-07 4.0274304e-06 -3.6101094e-06 -1.2302326e-06 -389.37705 0 334400 -389.37705 -389.37705 -2.6357431e-08 -5.781859e-08 2.8741473e-07 -3.0866843e-07 -389.37705 0 334425 -389.37705 -389.37705 8.7766437e-09 4.8465735e-08 -4.5090344e-08 2.295454e-08 -389.37705 0 Loop time of 0.644616 on 1 procs for 719 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 = -389.376114532 -389.377046853 -389.377046853 Force two-norm initial, final = 0.306839 8.58178e-11 Force max component initial, final = 0.250982 5.8605e-11 Final line search alpha, max atom move = 1 5.8605e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50695 | 0.50695 | 0.50695 | 0.0 | 78.64 Neigh | 0.028846 | 0.028846 | 0.028846 | 0.0 | 4.47 Comm | 0.035648 | 0.035648 | 0.035648 | 0.0 | 5.53 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.11 Other | | 0.07236 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 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 : 334425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334425 -389.36317 -389.36317 22.687816 27.177973 -102.24559 143.13107 -389.36317 0 334500 -389.36364 -389.36364 9.094137 -3.4263663 30.509055 0.19972174 -389.36364 0 334600 -389.36364 -389.36364 0.0094968459 0.033347719 0.0036602403 -0.0085174218 -389.36364 0 334700 -389.36364 -389.36364 0.026040449 0.066538513 0.031334809 -0.019751974 -389.36364 0 334800 -389.36364 -389.36364 0.0001469577 0.00019626149 0.00016317769 8.1433928e-05 -389.36364 0 334886 -389.36364 -389.36364 1.1413267e-06 -9.2447277e-06 -3.9027825e-06 1.657149e-05 -389.36364 0 Loop time of 0.562306 on 1 procs for 461 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 = -389.363168353 -389.363641189 -389.363641189 Force two-norm initial, final = 0.223153 2.39049e-08 Force max component initial, final = 0.173093 2.00373e-08 Final line search alpha, max atom move = 1 2.00373e-08 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47013 | 0.47013 | 0.47013 | 0.0 | 83.61 Neigh | 0.033218 | 0.033218 | 0.033218 | 0.0 | 5.91 Comm | 0.010644 | 0.010644 | 0.010644 | 0.0 | 1.89 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.07 Other | | 0.04783 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334886 -389.35164 -389.35164 65.183559 115.63294 -88.877291 168.79503 -389.35164 0 334900 -389.35208 -389.35208 -0.28136413 14.601022 -12.468737 -2.9763773 -389.35208 0 335000 -389.3522 -389.3522 0.16107595 0.031561698 0.39575335 0.0559128 -389.3522 0 335100 -389.3522 -389.3522 0.0083440117 0.036492166 -0.068059286 0.056599154 -389.3522 0 335200 -389.3522 -389.3522 -0.0030902996 -0.0032977304 -0.0030710612 -0.002902107 -389.3522 0 335216 -389.3522 -389.3522 -0.0026595504 -0.0028085922 -0.0026157102 -0.0025543489 -389.3522 0 Loop time of 0.319041 on 1 procs for 330 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.351639574 -389.352203074 -389.352203074 Force two-norm initial, final = 0.276582 5.64226e-06 Force max component initial, final = 0.204146 3.39683e-06 Final line search alpha, max atom move = 1 3.39683e-06 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26681 | 0.26681 | 0.26681 | 0.0 | 83.63 Neigh | 0.0053613 | 0.0053613 | 0.0053613 | 0.0 | 1.68 Comm | 0.0075338 | 0.0075338 | 0.0075338 | 0.0 | 2.36 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.10 Other | | 0.03896 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14443 ave 14443 max 14443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14443 Ave neighs/atom = 124.509 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 : 335216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335216 -389.34469 -389.34469 125.742 240.5608 -65.943962 202.60917 -389.34469 0 335300 -389.34541 -389.34541 -9.2107606 -16.248762 -15.316371 3.9328505 -389.34541 0 335400 -389.34544 -389.34544 -0.1609114 0.12301866 -1.2229352 0.61718231 -389.34544 0 335500 -389.34544 -389.34544 -0.016777583 -0.038865093 -0.011826029 0.00035837331 -389.34544 0 335600 -389.34544 -389.34544 0.0032249715 0.025008769 -0.0075639269 -0.007769927 -389.34544 0 335700 -389.34544 -389.34544 0.019928433 -0.011776067 0.04639689 0.025164477 -389.34544 0 335800 -389.34544 -389.34544 0.011289194 0.00057579897 0.020211754 0.01308003 -389.34544 0 335900 -389.34544 -389.34544 0.012505919 0.011614397 0.010306059 0.015597301 -389.34544 0 335904 -389.34544 -389.34544 0.017465313 0.0075395152 0.031035432 0.013820992 -389.34544 0 Loop time of 0.740893 on 1 procs for 688 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.34468547 -389.345435262 -389.345435262 Force two-norm initial, final = 0.393995 6.71061e-05 Force max component initial, final = 0.290985 3.75613e-05 Final line search alpha, max atom move = 1 3.75613e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60334 | 0.60334 | 0.60334 | 0.0 | 81.43 Neigh | 0.014975 | 0.014975 | 0.014975 | 0.0 | 2.02 Comm | 0.040436 | 0.040436 | 0.040436 | 0.0 | 5.46 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.09 Other | | 0.08132 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 335904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335904 -389.34459 -389.34459 149.51873 280.80459 -44.223828 211.97542 -389.34459 0 336000 -389.34533 -389.34533 -0.085677291 -0.29856583 -0.1695416 0.21107555 -389.34533 0 336100 -389.34533 -389.34533 0.11351519 0.22100975 0.13048336 -0.01094753 -389.34533 0 336200 -389.34533 -389.34533 0.071497963 0.18748005 -0.0447628 0.071776643 -389.34533 0 336300 -389.34533 -389.34533 -0.0078965573 -0.0086458016 -0.010438156 -0.0046057144 -389.34533 0 336310 -389.34533 -389.34533 -0.0025995992 0.0010290485 0.016235108 -0.025062955 -389.34533 0 Loop time of 0.593523 on 1 procs for 406 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 = -389.344592478 -389.345332669 -389.345332669 Force two-norm initial, final = 0.432852 3.93186e-05 Force max component initial, final = 0.33975 3.03239e-05 Final line search alpha, max atom move = 1 3.03239e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50883 | 0.50883 | 0.50883 | 0.0 | 85.73 Neigh | 0.014248 | 0.014248 | 0.014248 | 0.0 | 2.40 Comm | 0.022354 | 0.022354 | 0.022354 | 0.0 | 3.77 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.07 Other | | 0.04761 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 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 : 336310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336310 -389.34762 -389.34762 63.524151 63.399954 -27.842489 155.01499 -389.34762 0 336400 -389.3479 -389.3479 3.4972024 -9.1912323 5.4088947 14.273945 -389.3479 0 336500 -389.34791 -389.34791 -1.3437082 -2.1305742 -1.0102435 -0.89030679 -389.34791 0 336600 -389.34791 -389.34791 -0.3568805 -0.45822844 -0.29488507 -0.31752799 -389.34791 0 336700 -389.34791 -389.34791 0.0025064563 0.0098461736 -0.0058490042 0.0035221996 -389.34791 0 336785 -389.34791 -389.34791 -0.0004253662 0.0010580535 -0.0035832978 0.0012491457 -389.34791 0 Loop time of 0.648944 on 1 procs for 475 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 = -389.34762013 -389.347911571 -389.347911571 Force two-norm initial, final = 0.20732 4.81918e-06 Force max component initial, final = 0.18761 4.33812e-06 Final line search alpha, max atom move = 1 4.33812e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.521 | 0.521 | 0.521 | 0.0 | 80.28 Neigh | 0.04579 | 0.04579 | 0.04579 | 0.0 | 7.06 Comm | 0.023707 | 0.023707 | 0.023707 | 0.0 | 3.65 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.07 Other | | 0.05789 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 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 : 336785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336785 -389.3483 -389.3483 56.605762 19.1095 -8.8787582 159.58654 -389.3483 0 336800 -389.34846 -389.34846 -57.191623 -50.60938 -47.905841 -73.059647 -389.34846 0 336900 -389.34858 -389.34858 -0.97821906 -1.2999392 0.090543887 -1.7252619 -389.34858 0 337000 -389.34858 -389.34858 -0.48558381 -0.40406301 -0.50088626 -0.55180216 -389.34858 0 337100 -389.34858 -389.34858 -0.77659921 -0.037441074 -0.65817448 -1.6341821 -389.34858 0 337200 -389.34859 -389.34859 0.23763514 0.17743448 0.39049957 0.14497137 -389.34859 0 337300 -389.34859 -389.34859 0.12602878 0.12571129 0.11731301 0.13506204 -389.34859 0 337400 -389.34859 -389.34859 0.07788732 0.089665944 0.0059667729 0.13802924 -389.34859 0 337500 -389.34859 -389.34859 -0.15528299 -0.25609023 -0.019479467 -0.19027927 -389.34859 0 337583 -389.34859 -389.34859 0.00050869012 0.00083806981 0.00048594558 0.00020205496 -389.34859 0 Loop time of 0.752059 on 1 procs for 798 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 = -389.348297728 -389.348585366 -389.348585366 Force two-norm initial, final = 0.195878 3.84918e-06 Force max component initial, final = 0.193174 1.07582e-06 Final line search alpha, max atom move = 1 1.07582e-06 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59299 | 0.59299 | 0.59299 | 0.0 | 78.85 Neigh | 0.071194 | 0.071194 | 0.071194 | 0.0 | 9.47 Comm | 0.018853 | 0.018853 | 0.018853 | 0.0 | 2.51 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.09 Other | | 0.06819 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14459 Ave neighs/atom = 124.647 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 : 337583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337583 -389.34717 -389.34717 78.67714 39.425243 12.592532 184.01365 -389.34717 0 337600 -389.34737 -389.34737 -6.4145901 -16.75782 -21.468983 18.983033 -389.34737 0 337700 -389.34753 -389.34753 -3.0520312 -2.9119676 -2.441826 -3.8023001 -389.34753 0 337800 -389.34754 -389.34754 -3.5041597 -1.9136518 -4.9832821 -3.6155451 -389.34754 0 337900 -389.34755 -389.34755 -2.1600877 -2.0322706 -1.4070028 -3.0409899 -389.34755 0 338000 -389.34755 -389.34755 -0.035675449 -0.037593033 -0.030181768 -0.039251545 -389.34755 0 338100 -389.34755 -389.34755 0.00045141738 0.0047151295 -0.0025977143 -0.00076316314 -389.34755 0 338136 -389.34755 -389.34755 -0.00049015427 -0.0006446306 -0.00029901691 -0.0005268153 -389.34755 0 Loop time of 0.385185 on 1 procs for 553 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 = -389.347166029 -389.347554361 -389.347554361 Force two-norm initial, final = 0.229272 1.48734e-06 Force max component initial, final = 0.22278 7.80675e-07 Final line search alpha, max atom move = 1 7.80675e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29861 | 0.29861 | 0.29861 | 0.0 | 77.52 Neigh | 0.036413 | 0.036413 | 0.036413 | 0.0 | 9.45 Comm | 0.013144 | 0.013144 | 0.013144 | 0.0 | 3.41 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.12 Other | | 0.03647 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 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 : 338136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338136 -389.34556 -389.34556 47.891618 -37.203831 35.183684 145.695 -389.34556 0 338200 -389.34575 -389.34575 0.47908133 -1.3241792 0.47971203 2.2817112 -389.34575 0 338300 -389.34577 -389.34577 -0.021023658 -0.017390994 -0.021310513 -0.024369466 -389.34577 0 338400 -389.34577 -389.34577 -0.016791524 -0.02409715 -0.066792232 0.040514812 -389.34577 0 338500 -389.34577 -389.34577 -0.0017747946 -0.0091453466 0.0084641846 -0.0046432218 -389.34577 0 338542 -389.34577 -389.34577 -0.018506655 -0.0011427118 -0.026887921 -0.027489333 -389.34577 0 Loop time of 0.363579 on 1 procs for 406 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.345562267 -389.345771111 -389.345771111 Force two-norm initial, final = 0.187831 4.71344e-05 Force max component initial, final = 0.176429 3.32821e-05 Final line search alpha, max atom move = 1 3.32821e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30738 | 0.30738 | 0.30738 | 0.0 | 84.54 Neigh | 0.015818 | 0.015818 | 0.015818 | 0.0 | 4.35 Comm | 0.0088937 | 0.0088937 | 0.0088937 | 0.0 | 2.45 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.10 Other | | 0.03105 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14467 ave 14467 max 14467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14467 Ave neighs/atom = 124.716 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 : 338542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338542 -389.34737 -389.34737 -60.455691 -227.41601 56.689011 -10.640078 -389.34737 0 338600 -389.34756 -389.34756 -0.95329345 -2.3332121 -3.985118 3.4584498 -389.34756 0 338700 -389.34756 -389.34756 -0.061904101 0.056990939 -0.041816628 -0.20088661 -389.34756 0 338800 -389.34756 -389.34756 -0.00059357765 0.0020044961 0.0015528 -0.0053380291 -389.34756 0 338890 -389.34756 -389.34756 -0.00023305919 0.0027357467 -0.0001805507 -0.0032543735 -389.34756 0 Loop time of 0.215401 on 1 procs for 348 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 = -389.347371855 -389.347560283 -389.347560283 Force two-norm initial, final = 0.286355 5.77934e-06 Force max component initial, final = 0.27543 3.94091e-06 Final line search alpha, max atom move = 1 3.94091e-06 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17698 | 0.17698 | 0.17698 | 0.0 | 82.16 Neigh | 0.0090792 | 0.0090792 | 0.0090792 | 0.0 | 4.22 Comm | 0.0073707 | 0.0073707 | 0.0073707 | 0.0 | 3.42 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.14 Other | | 0.02162 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14459 Ave neighs/atom = 124.647 Neighbor list builds = 26 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 : 338890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338890 -389.35525 -389.35525 -80.018261 -201.83367 78.896975 -117.11809 -389.35525 0 338900 -389.35553 -389.35553 26.506396 36.617956 71.9065 -29.005268 -389.35553 0 339000 -389.35566 -389.35566 2.2007008 2.0338198 2.3991455 2.1691371 -389.35566 0 339100 -389.35567 -389.35567 0.036994023 0.0076319313 0.049114042 0.054236095 -389.35567 0 339200 -389.35567 -389.35567 0.00010740404 0.00024245568 -6.4519664e-06 8.6208403e-05 -389.35567 0 339300 -389.35567 -389.35567 6.6873862e-08 2.5272061e-07 2.6409062e-07 -3.1618964e-07 -389.35567 0 339400 -389.35567 -389.35567 -3.7462967e-08 -4.6231041e-08 -3.6380502e-08 -2.9777358e-08 -389.35567 0 339413 -389.35567 -389.35567 -7.7665172e-09 -7.9207073e-09 -8.3719188e-09 -7.0069254e-09 -389.35567 0 Loop time of 0.571794 on 1 procs for 523 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.355250518 -389.355667018 -389.355667018 Force two-norm initial, final = 0.301774 1.75984e-11 Force max component initial, final = 0.244419 1.0134e-11 Final line search alpha, max atom move = 1 1.0134e-11 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47116 | 0.47116 | 0.47116 | 0.0 | 82.40 Neigh | 0.013715 | 0.013715 | 0.013715 | 0.0 | 2.40 Comm | 0.026856 | 0.026856 | 0.026856 | 0.0 | 4.70 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.08 Other | | 0.05953 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 339413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339413 -389.36757 -389.36757 -55.967153 -96.570921 94.927388 -166.25793 -389.36757 0 339500 -389.36809 -389.36809 -1.3190259 -2.8318247 0.36691426 -1.4921673 -389.36809 0 339600 -389.3681 -389.3681 2.258368 3.6596205 3.1516565 -0.036172994 -389.3681 0 339700 -389.3681 -389.3681 0.61117571 0.97128424 -0.16625066 1.0284936 -389.3681 0 339800 -389.3681 -389.3681 -0.028558775 -0.048192975 -0.0098642873 -0.027619063 -389.3681 0 339900 -389.3681 -389.3681 -0.045475876 -0.010300073 -0.063625755 -0.062501801 -389.3681 0 339992 -389.3681 -389.3681 -0.00023533384 -0.0012483394 0.00034289869 0.00019943915 -389.3681 0 Loop time of 0.754847 on 1 procs for 579 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 = -389.367567667 -389.368100027 -389.368100027 Force two-norm initial, final = 0.263742 1.69737e-06 Force max component initial, final = 0.2013 1.51131e-06 Final line search alpha, max atom move = 1 1.51131e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66811 | 0.66811 | 0.66811 | 0.0 | 88.51 Neigh | 0.018411 | 0.018411 | 0.018411 | 0.0 | 2.44 Comm | 0.013102 | 0.013102 | 0.013102 | 0.0 | 1.74 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.08 Other | | 0.05455 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 339992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339992 -389.38147 -389.38147 -42.917202 -30.584133 88.222689 -186.39016 -389.38147 0 340000 -389.38181 -389.38181 17.438296 14.040119 12.717111 25.557658 -389.38181 0 340100 -389.3821 -389.3821 -6.6409282 -9.7023354 -1.4413998 -8.7790493 -389.3821 0 340200 -389.38211 -389.38211 -3.7329898 -3.0174221 -2.6609391 -5.5206083 -389.38211 0 340300 -389.38212 -389.38212 -2.9879529 -1.8949291 -2.5467192 -4.5222106 -389.38212 0 340400 -389.38213 -389.38213 -2.6693116 -5.4940998 -4.9067846 2.3929495 -389.38213 0 340500 -389.38213 -389.38213 0.21481399 0.2255923 0.028576897 0.39027278 -389.38213 0 340600 -389.38213 -389.38213 0.0012685915 0.0028506001 -0.0054233553 0.0063785296 -389.38213 0 340668 -389.38213 -389.38213 9.5594698e-05 0.00010461783 7.9433166e-05 0.00010273309 -389.38213 0 Loop time of 0.879251 on 1 procs for 676 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381470817 -389.382132036 -389.382132036 Force two-norm initial, final = 0.256998 2.77802e-07 Force max component initial, final = 0.225637 1.26619e-07 Final line search alpha, max atom move = 1 1.26619e-07 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75485 | 0.75485 | 0.75485 | 0.0 | 85.85 Neigh | 0.035438 | 0.035438 | 0.035438 | 0.0 | 4.03 Comm | 0.027992 | 0.027992 | 0.027992 | 0.0 | 3.18 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.07 Other | | 0.06025 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340668 -389.39605 -389.39605 -129.83469 -148.70078 9.4438824 -250.24717 -389.39605 0 340700 -389.39722 -389.39722 -11.481347 -3.3861889 -27.312595 -3.7452558 -389.39722 0 340800 -389.39745 -389.39745 -4.6640295 -18.640207 -3.7236768 8.3717947 -389.39745 0 340900 -389.39745 -389.39745 1.274855 1.4096251 0.41426542 2.0006744 -389.39745 0 341000 -389.39745 -389.39745 0.01637357 0.020338295 0.015054855 0.013727561 -389.39745 0 341100 -389.39745 -389.39745 -3.4305769e-05 1.8026051e-05 0.00030624071 -0.00042718406 -389.39745 0 341200 -389.39745 -389.39745 2.0766253e-05 0.00012648085 4.6450383e-05 -0.00011063248 -389.39745 0 341300 -389.39745 -389.39745 2.0780092e-07 2.0724088e-07 2.2191952e-07 1.9424237e-07 -389.39745 0 341312 -389.39745 -389.39745 -3.4183638e-08 -1.2281739e-07 -6.5286671e-08 8.5553145e-08 -389.39745 0 Loop time of 0.9347 on 1 procs for 644 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.39604669 -389.397451371 -389.397451371 Force two-norm initial, final = 0.359734 2.85798e-10 Force max component initial, final = 0.302885 1.48602e-10 Final line search alpha, max atom move = 1 1.48602e-10 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79561 | 0.79561 | 0.79561 | 0.0 | 85.12 Neigh | 0.037198 | 0.037198 | 0.037198 | 0.0 | 3.98 Comm | 0.016044 | 0.016044 | 0.016044 | 0.0 | 1.72 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.07 Other | | 0.0851 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 69 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 : 341312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341312 -389.41469 -389.41469 -207.74612 -253.6247 -69.56525 -300.04841 -389.41469 0 341400 -389.41685 -389.41685 -1.5988266 2.3909507 -0.65356184 -6.5338686 -389.41685 0 341500 -389.41688 -389.41688 0.032071226 -0.1696855 0.2387105 0.027188683 -389.41688 0 341600 -389.41688 -389.41688 0.031734768 0.034176625 0.032100605 0.028927075 -389.41688 0 341700 -389.41688 -389.41688 -0.010040531 -0.010714005 -0.010169187 -0.0092383995 -389.41688 0 341800 -389.41688 -389.41688 -7.2472884e-06 -7.1323056e-06 -7.8630257e-06 -6.746534e-06 -389.41688 0 341861 -389.41688 -389.41688 5.1226087e-08 2.111408e-07 -1.9180228e-07 1.3433974e-07 -389.41688 0 Loop time of 0.382015 on 1 procs for 549 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 = -389.414693898 -389.416876359 -389.416876359 Force two-norm initial, final = 0.49169 3.98368e-10 Force max component initial, final = 0.363028 2.55355e-10 Final line search alpha, max atom move = 1 2.55355e-10 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3053 | 0.3053 | 0.3053 | 0.0 | 79.92 Neigh | 0.022511 | 0.022511 | 0.022511 | 0.0 | 5.89 Comm | 0.01357 | 0.01357 | 0.01357 | 0.0 | 3.55 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.13 Other | | 0.04006 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 341861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341861 -389.43599 -389.43599 -176.95377 -193.87647 -69.467699 -267.51716 -389.43599 0 341900 -389.43763 -389.43763 -30.06397 -33.85261 -50.917278 -5.4220217 -389.43763 0 342000 -389.43782 -389.43782 0.013591744 0.17091659 -0.093637055 -0.0365043 -389.43782 0 342100 -389.43782 -389.43782 -0.46512184 -0.46803137 -0.36762479 -0.55970937 -389.43782 0 342200 -389.43782 -389.43782 -0.14133992 -0.095755132 -0.2010726 -0.12719203 -389.43782 0 342300 -389.43782 -389.43782 0.00077453829 -0.0093691173 -0.0037997327 0.015492465 -389.43782 0 342399 -389.43782 -389.43782 0.00047966018 0.00046589799 0.00045960566 0.00051347689 -389.43782 0 Loop time of 0.615247 on 1 procs for 538 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435988281 -389.4378207 -389.4378207 Force two-norm initial, final = 0.417757 1.33318e-06 Force max component initial, final = 0.323509 6.2103e-07 Final line search alpha, max atom move = 1 6.2103e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53134 | 0.53134 | 0.53134 | 0.0 | 86.36 Neigh | 0.016365 | 0.016365 | 0.016365 | 0.0 | 2.66 Comm | 0.013394 | 0.013394 | 0.013394 | 0.0 | 2.18 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.09 Other | | 0.05352 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 342399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342399 -389.45537 -389.45537 -186.66735 -151.51845 -48.361419 -360.12218 -389.45537 0 342400 -389.45542 -389.45542 62.140057 90.187726 156.94182 -60.70938 -389.45542 0 342500 -389.45875 -389.45875 14.313277 9.1187874 19.052687 14.768357 -389.45875 0 342600 -389.45888 -389.45888 0.69227658 8.2637209 4.095055 -10.281946 -389.45888 0 342700 -389.45889 -389.45889 -0.039090032 0.083093176 0.066224812 -0.26658808 -389.45889 0 342800 -389.45889 -389.45889 0.043058789 0.0096128714 0.034101962 0.085461534 -389.45889 0 342900 -389.45889 -389.45889 0.017110402 0.043721571 0.026796159 -0.019186522 -389.45889 0 343000 -389.45889 -389.45889 0.016502148 0.015353619 0.010995445 0.023157381 -389.45889 0 343100 -389.45889 -389.45889 0.030958945 0.049050158 -0.011750098 0.055576776 -389.45889 0 343167 -389.45889 -389.45889 -0.012685151 -0.017709545 -0.01084916 -0.0094967477 -389.45889 0 Loop time of 0.760035 on 1 procs for 768 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.455366336 -389.45888711 -389.45888711 Force two-norm initial, final = 0.483812 2.76233e-05 Force max component initial, final = 0.435309 2.13874e-05 Final line search alpha, max atom move = 1 2.13874e-05 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53034 | 0.53034 | 0.53034 | 0.0 | 69.78 Neigh | 0.11611 | 0.11611 | 0.11611 | 0.0 | 15.28 Comm | 0.023245 | 0.023245 | 0.023245 | 0.0 | 3.06 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.11 Other | | 0.08936 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14545 ave 14545 max 14545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14545 Ave neighs/atom = 125.388 Neighbor list builds = 172 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343167 -389.47827 -389.47827 -216.9621 -125.99069 -31.02623 -493.86936 -389.47827 0 343200 -389.48172 -389.48172 -185.54959 -122.19239 -141.3267 -293.12969 -389.48172 0 343300 -389.48278 -389.48278 -1.6031031 1.9610985 -6.505395 -0.26501289 -389.48278 0 343400 -389.4828 -389.4828 0.79220881 0.77107131 0.89718242 0.70837269 -389.4828 0 343500 -389.4828 -389.4828 0.27044681 0.11061344 0.39887964 0.30184734 -389.4828 0 343600 -389.4828 -389.4828 -0.0052451384 -0.0062982545 -0.0088798945 -0.00055726632 -389.4828 0 343612 -389.4828 -389.4828 -0.032783647 -0.024130895 -0.035108404 -0.039111643 -389.4828 0 Loop time of 0.576725 on 1 procs for 445 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 = -389.478268262 -389.482797324 -389.482797324 Force two-norm initial, final = 0.623694 7.06012e-05 Force max component initial, final = 0.596549 4.72734e-05 Final line search alpha, max atom move = 1 4.72734e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36463 | 0.36463 | 0.36463 | 0.0 | 63.22 Neigh | 0.087931 | 0.087931 | 0.087931 | 0.0 | 15.25 Comm | 0.029666 | 0.029666 | 0.029666 | 0.0 | 5.14 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.016104 | 0.016104 | 0.016104 | 0.0 | 2.79 Other | | 0.07828 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 128 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343612 -389.49986 -389.49986 -141.75896 -67.532308 -11.421222 -346.32335 -389.49986 0 343700 -389.50133 -389.50133 2.7371275 -2.6968665 0.89986508 10.008384 -389.50133 0 343800 -389.50136 -389.50136 -0.46328544 -0.26755019 -0.71260359 -0.40970254 -389.50136 0 343900 -389.50137 -389.50137 -1.0642947 -0.62302262 -1.1339863 -1.4358752 -389.50137 0 344000 -389.50137 -389.50137 0.14371897 0.22642402 0.15149191 0.053240973 -389.50137 0 344100 -389.50137 -389.50137 0.02586684 0.045768476 0.03696297 -0.0051309274 -389.50137 0 344200 -389.50137 -389.50137 0.079650063 0.039292299 0.055822819 0.14383507 -389.50137 0 344300 -389.50137 -389.50137 0.010415835 0.0052264493 0.010986744 0.015034311 -389.50137 0 344364 -389.50137 -389.50137 -0.0092123752 -0.0074930094 -0.00969515 -0.010448966 -389.50137 0 Loop time of 0.511307 on 1 procs for 752 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.499858487 -389.5013655 -389.5013655 Force two-norm initial, final = 0.430742 2.28312e-05 Force max component initial, final = 0.418038 1.2617e-05 Final line search alpha, max atom move = 1 1.2617e-05 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41978 | 0.41978 | 0.41978 | 0.0 | 82.10 Neigh | 0.01831 | 0.01831 | 0.01831 | 0.0 | 3.58 Comm | 0.01766 | 0.01766 | 0.01766 | 0.0 | 3.45 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.14 Other | | 0.05467 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 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 : 344364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344364 -389.5074 -389.5074 -60.470641 -29.62152 9.2874641 -161.07787 -389.5074 0 344400 -389.5076 -389.5076 1.4884609 -1.0041664 -0.1435232 5.6130724 -389.5076 0 344500 -389.50763 -389.50763 1.5462383 2.6643962 4.1706474 -2.1963287 -389.50763 0 344600 -389.50763 -389.50763 -0.018252476 0.13517999 -0.24656377 0.05662635 -389.50763 0 344700 -389.50763 -389.50763 0.010458871 0.0096496826 0.010827924 0.010899008 -389.50763 0 344719 -389.50763 -389.50763 0.00040007053 -0.00082019679 0.00030609396 0.0017143144 -389.50763 0 Loop time of 0.280025 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 = -389.507398824 -389.507626746 -389.507626746 Force two-norm initial, final = 0.199147 1.22955e-05 Force max component initial, final = 0.194369 2.66903e-06 Final line search alpha, max atom move = 1 2.66903e-06 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21909 | 0.21909 | 0.21909 | 0.0 | 78.24 Neigh | 0.020526 | 0.020526 | 0.020526 | 0.0 | 7.33 Comm | 0.010124 | 0.010124 | 0.010124 | 0.0 | 3.62 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.03 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.14 Other | | 0.02981 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 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 : 344719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344719 -389.49936 -389.49936 7.6098559 -8.6917863 24.120354 7.4009998 -389.49936 0 344800 -389.49942 -389.49942 -0.011433216 -0.011858355 -0.070532263 0.048090971 -389.49942 0 344900 -389.49942 -389.49942 -0.0025814067 -0.0092146023 0.0098151607 -0.0083447784 -389.49942 0 344998 -389.49942 -389.49942 -0.000542426 -0.00023335092 -0.00054648932 -0.00084743774 -389.49942 0 Loop time of 0.184991 on 1 procs for 279 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 = -389.499359539 -389.499419077 -389.499419077 Force two-norm initial, final = 0.0418594 1.4779e-06 Force max component initial, final = 0.029102 1.02247e-06 Final line search alpha, max atom move = 1 1.02247e-06 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15688 | 0.15688 | 0.15688 | 0.0 | 84.80 Neigh | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.40 Comm | 0.0061786 | 0.0061786 | 0.0061786 | 0.0 | 3.34 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.03 Modify | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.17 Other | | 0.02083 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 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 : 344998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344998 -389.47847 -389.47847 25.231746 -35.71202 -15.950492 127.35775 -389.47847 0 345000 -389.47849 -389.47849 -1.373664 12.146112 8.345904 -24.613009 -389.47849 0 345100 -389.47887 -389.47887 -1.3672968 -0.92910504 -0.99350449 -2.1792808 -389.47887 0 345200 -389.47887 -389.47887 -1.585509 -1.3388098 -0.72387274 -2.6938444 -389.47887 0 345300 -389.47887 -389.47887 -1.0947996 -2.0087767 -0.62681599 -0.64880628 -389.47887 0 345400 -389.47887 -389.47887 -1.0517196 -0.86031872 -1.0203519 -1.274488 -389.47887 0 345500 -389.47887 -389.47887 -0.075838057 -0.0068784087 -0.098717447 -0.12191831 -389.47887 0 345600 -389.47887 -389.47887 -0.05677166 0.030848547 -0.26576784 0.064604314 -389.47887 0 345700 -389.47887 -389.47887 -0.018077873 -0.019346056 -0.028153557 -0.0067340064 -389.47887 0 345731 -389.47887 -389.47887 -0.0048677287 -0.014418607 -0.010151731 0.009967152 -389.47887 0 Loop time of 0.615998 on 1 procs for 733 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.478471735 -389.478873676 -389.478873676 Force two-norm initial, final = 0.169897 4.41542e-05 Force max component initial, final = 0.153664 1.74001e-05 Final line search alpha, max atom move = 1 1.74001e-05 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52258 | 0.52258 | 0.52258 | 0.0 | 84.84 Neigh | 0.0080206 | 0.0080206 | 0.0080206 | 0.0 | 1.30 Comm | 0.029117 | 0.029117 | 0.029117 | 0.0 | 4.73 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.12 Other | | 0.05538 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14599 ave 14599 max 14599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14599 Ave neighs/atom = 125.853 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 : 345731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345731 -389.45041 -389.45041 44.187263 -34.979473 -53.127059 220.66832 -389.45041 0 345800 -389.45129 -389.45129 -10.950295 -0.63256022 -18.053863 -14.164462 -389.45129 0 345900 -389.45133 -389.45133 -0.75821708 0.21519866 -1.7661709 -0.72367901 -389.45133 0 346000 -389.45133 -389.45133 -0.00078822374 -0.0038872233 0.0043026883 -0.0027801363 -389.45133 0 346077 -389.45133 -389.45133 -4.2030025e-05 0.0013838086 -0.0015616258 5.1727157e-05 -389.45133 0 Loop time of 0.310252 on 1 procs for 346 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.450412314 -389.451333265 -389.451333265 Force two-norm initial, final = 0.287526 2.54597e-06 Force max component initial, final = 0.266271 1.88489e-06 Final line search alpha, max atom move = 1 1.88489e-06 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25319 | 0.25319 | 0.25319 | 0.0 | 81.61 Neigh | 0.022526 | 0.022526 | 0.022526 | 0.0 | 7.26 Comm | 0.0092161 | 0.0092161 | 0.0092161 | 0.0 | 2.97 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.11 Other | | 0.02493 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14619 ave 14619 max 14619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14619 Ave neighs/atom = 126.026 Neighbor list builds = 65 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 : 346077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346077 -389.42083 -389.42083 105.09303 44.363586 -39.762422 310.67791 -389.42083 0 346100 -389.42214 -389.42214 42.64509 33.556558 52.49756 41.881153 -389.42214 0 346200 -389.42251 -389.42251 2.8096485 0.071342271 5.3198722 3.0377309 -389.42251 0 346300 -389.42252 -389.42252 0.048286737 0.11288913 0.065216447 -0.033245361 -389.42252 0 346400 -389.42252 -389.42252 -0.036711894 -0.0078113994 -0.045365428 -0.056958855 -389.42252 0 346500 -389.42252 -389.42252 0.051546725 0.20886192 -0.19444841 0.14022666 -389.42252 0 346600 -389.42252 -389.42252 0.0083758898 -0.0095810667 0.011226546 0.02348219 -389.42252 0 346700 -389.42252 -389.42252 0.020600782 0.027659148 -0.013139773 0.047282972 -389.42252 0 346800 -389.42252 -389.42252 0.0017075183 0.012133194 -0.0080558371 0.0010451979 -389.42252 0 346900 -389.42252 -389.42252 6.3301061e-06 7.801556e-06 4.9835394e-06 6.2052229e-06 -389.42252 0 346977 -389.42252 -389.42252 7.0672148e-08 1.6486368e-07 6.1429459e-08 -1.4276694e-08 -389.42252 0 Loop time of 1.35967 on 1 procs for 900 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 = -389.420830646 -389.42252112 -389.42252112 Force two-norm initial, final = 0.39416 2.13787e-10 Force max component initial, final = 0.374937 1.99034e-10 Final line search alpha, max atom move = 1 1.99034e-10 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1335 | 1.1335 | 1.1335 | 0.0 | 83.37 Neigh | 0.042839 | 0.042839 | 0.042839 | 0.0 | 3.15 Comm | 0.044173 | 0.044173 | 0.044173 | 0.0 | 3.25 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.0010386 | 0.0010386 | 0.0010386 | 0.0 | 0.08 Other | | 0.1379 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14566 ave 14566 max 14566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14566 Ave neighs/atom = 125.569 Neighbor list builds = 75 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 : 346977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346977 -389.40709 -389.40709 234.01163 147.46571 127.53402 427.03517 -389.40709 0 347000 -389.40896 -389.40896 175.94266 238.47156 242.17278 47.183631 -389.40896 0 347100 -389.40974 -389.40974 0.014208227 -0.91611422 0.92529291 0.033445988 -389.40974 0 347200 -389.40975 -389.40975 -0.36182905 -0.53988643 0.45200928 -0.99760999 -389.40975 0 347300 -389.40975 -389.40975 -0.21845362 -0.38214753 0.31047335 -0.58368667 -389.40975 0 347400 -389.40975 -389.40975 0.082736613 0.03430505 0.16689829 0.047006496 -389.40975 0 347500 -389.40975 -389.40975 0.095329233 0.1440848 0.079690221 0.062212677 -389.40975 0 347600 -389.40975 -389.40975 0.11764544 0.11265176 0.14270314 0.097581429 -389.40975 0 347700 -389.40975 -389.40975 0.072486811 0.072573391 0.073642084 0.071244957 -389.40975 0 347800 -389.40975 -389.40975 -0.014574784 -0.018750006 -0.0154656 -0.0095087468 -389.40975 0 347851 -389.40975 -389.40975 8.2519242e-06 8.581441e-06 1.0174911e-05 5.9994202e-06 -389.40975 0 Loop time of 1.22809 on 1 procs for 874 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 = -389.407086264 -389.409750113 -389.409750113 Force two-norm initial, final = 0.575384 1.31088e-07 Force max component initial, final = 0.515511 3.48866e-08 Final line search alpha, max atom move = 1 3.48866e-08 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97601 | 0.97601 | 0.97601 | 0.0 | 79.47 Neigh | 0.078084 | 0.078084 | 0.078084 | 0.0 | 6.36 Comm | 0.022326 | 0.022326 | 0.022326 | 0.0 | 1.82 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.07 Other | | 0.1506 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 122 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347851 -389.38656 -389.38656 186.60006 184.93161 -11.889255 386.75783 -389.38656 0 347900 -389.38905 -389.38905 24.290531 28.761167 36.230069 7.8803553 -389.38905 0 348000 -389.3893 -389.3893 -0.91358654 -1.1683945 -0.69561723 -0.87674788 -389.3893 0 348100 -389.3893 -389.3893 -0.5803601 -0.039349062 -0.90650429 -0.79522694 -389.3893 0 348200 -389.3893 -389.3893 -0.295618 -0.15907727 -0.21906782 -0.50870891 -389.3893 0 348300 -389.3893 -389.3893 -0.0015344937 -0.0043879315 0.0068763656 -0.0070919153 -389.3893 0 348386 -389.3893 -389.3893 -0.0022422433 -0.00193268 -0.0026937759 -0.002100274 -389.3893 0 Loop time of 0.540847 on 1 procs for 535 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 = -389.386557934 -389.389304655 -389.389304655 Force two-norm initial, final = 0.529706 5.28227e-06 Force max component initial, final = 0.467154 3.25638e-06 Final line search alpha, max atom move = 1 3.25638e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42326 | 0.42326 | 0.42326 | 0.0 | 78.26 Neigh | 0.052286 | 0.052286 | 0.052286 | 0.0 | 9.67 Comm | 0.01322 | 0.01322 | 0.01322 | 0.0 | 2.44 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.01 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.09 Other | | 0.05153 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 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 : 348386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348386 -389.37544 -389.37544 156.21603 163.45251 -28.20587 333.40144 -389.37544 0 348400 -389.3766 -389.3766 16.022833 18.794621 5.271666 24.002212 -389.3766 0 348500 -389.37716 -389.37716 -8.8741344 -9.2445169 -8.6304362 -8.74745 -389.37716 0 348600 -389.37717 -389.37717 0.031357565 0.034452834 -0.017565957 0.077185816 -389.37717 0 348700 -389.37717 -389.37717 -0.038045139 -0.035946942 -0.16086088 0.082672404 -389.37717 0 348797 -389.37717 -389.37717 -0.00013443265 -7.9814176e-05 -8.1049525e-05 -0.00024243424 -389.37717 0 Loop time of 0.319962 on 1 procs for 411 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 = -389.375439425 -389.377172641 -389.377172641 Force two-norm initial, final = 0.459502 1.01326e-06 Force max component initial, final = 0.402913 2.92925e-07 Final line search alpha, max atom move = 1 2.92925e-07 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25717 | 0.25717 | 0.25717 | 0.0 | 80.37 Neigh | 0.02583 | 0.02583 | 0.02583 | 0.0 | 8.07 Comm | 0.0099225 | 0.0099225 | 0.0099225 | 0.0 | 3.10 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.12 Other | | 0.02659 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 348797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348797 -389.36734 -389.36734 89.207785 94.684963 -58.13935 231.07774 -389.36734 0 348800 -389.3674 -389.3674 59.51243 59.505171 57.519298 61.51282 -389.3674 0 348900 -389.36813 -389.36813 1.8262612 2.9983967 1.4895874 0.99079955 -389.36813 0 349000 -389.36814 -389.36814 0.030017854 0.41824281 0.16645494 -0.49464419 -389.36814 0 349100 -389.36814 -389.36814 0.00037950818 0.0004511943 0.00037499083 0.00031233942 -389.36814 0 349171 -389.36814 -389.36814 -1.0360782e-05 -9.4305871e-06 -1.1569944e-05 -1.0081814e-05 -389.36814 0 Loop time of 0.388543 on 1 procs for 374 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.367339651 -389.368138343 -389.368138343 Force two-norm initial, final = 0.317505 3.2476e-08 Force max component initial, final = 0.279353 1.39927e-08 Final line search alpha, max atom move = 1 1.39927e-08 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30572 | 0.30572 | 0.30572 | 0.0 | 78.68 Neigh | 0.01616 | 0.01616 | 0.01616 | 0.0 | 4.16 Comm | 0.021113 | 0.021113 | 0.021113 | 0.0 | 5.43 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.08 Other | | 0.04518 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 349171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349171 -389.36104 -389.36104 125.8816 202.68455 -45.468872 220.42912 -389.36104 0 349200 -389.3617 -389.3617 -8.4251999 7.8221215 -24.533268 -8.5644535 -389.3617 0 349300 -389.3618 -389.3618 -4.8897256 -10.01874 1.96116 -6.6115966 -389.3618 0 349400 -389.36181 -389.36181 -0.098002419 -0.065765686 -0.18921086 -0.039030709 -389.36181 0 349500 -389.36181 -389.36181 -0.045647881 0.019126638 -0.13017377 -0.025896511 -389.36181 0 349600 -389.36181 -389.36181 -0.010857069 -0.015405059 -0.030191578 0.013025429 -389.36181 0 349700 -389.36181 -389.36181 2.8431068e-05 0.00019407176 -0.00040390946 0.00029513091 -389.36181 0 349800 -389.36181 -389.36181 1.6608075e-06 1.7745239e-06 7.1773669e-08 3.1361249e-06 -389.36181 0 349900 -389.36181 -389.36181 3.1180024e-07 3.2621643e-07 3.1804705e-07 2.9113723e-07 -389.36181 0 350000 -389.36181 -389.36181 -1.0331256e-08 -2.2676223e-08 1.2297059e-08 -2.0614604e-08 -389.36181 0 350013 -389.36181 -389.36181 -4.2770361e-09 -1.5576256e-08 1.0786002e-08 -8.0408538e-09 -389.36181 0 Loop time of 0.835384 on 1 procs for 842 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 = -389.361039145 -389.361810871 -389.361810871 Force two-norm initial, final = 0.372491 2.59687e-11 Force max component initial, final = 0.266529 1.8834e-11 Final line search alpha, max atom move = 1 1.8834e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67992 | 0.67992 | 0.67992 | 0.0 | 81.39 Neigh | 0.014459 | 0.014459 | 0.014459 | 0.0 | 1.73 Comm | 0.018902 | 0.018902 | 0.018902 | 0.0 | 2.26 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.10 Other | | 0.1211 | | | 14.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14459 Ave neighs/atom = 124.647 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 : 350013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350013 -389.35987 -389.35987 172.52813 304.74925 -28.127419 240.96255 -389.35987 0 350100 -389.36075 -389.36075 -1.3268948 -2.0136106 -1.0620631 -0.90501079 -389.36075 0 350200 -389.36077 -389.36077 1.0798963 0.20906599 1.6326295 1.3979933 -389.36077 0 350300 -389.36077 -389.36077 -0.33281219 -0.4056075 -0.33423329 -0.25859578 -389.36077 0 350400 -389.36077 -389.36077 -0.0092709397 -0.011919894 -0.0095870798 -0.0063058457 -389.36077 0 350500 -389.36077 -389.36077 -1.7099553e-05 -3.2787006e-06 -8.1881066e-06 -3.9831853e-05 -389.36077 0 350537 -389.36077 -389.36077 3.1040029e-07 -3.9152746e-07 1.7839733e-06 -4.6124499e-07 -389.36077 0 Loop time of 0.372678 on 1 procs for 524 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 = -389.359873237 -389.360767717 -389.360767717 Force two-norm initial, final = 0.475885 3.18858e-09 Force max component initial, final = 0.368569 2.15887e-09 Final line search alpha, max atom move = 1 2.15887e-09 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31615 | 0.31615 | 0.31615 | 0.0 | 84.83 Neigh | 0.010612 | 0.010612 | 0.010612 | 0.0 | 2.85 Comm | 0.011318 | 0.011318 | 0.011318 | 0.0 | 3.04 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.12 Other | | 0.03408 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 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 : 350537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350537 -389.36379 -389.36379 123.16153 182.53641 -17.330581 204.27875 -389.36379 0 350600 -389.36429 -389.36429 -7.3039689 -13.101868 -9.1604182 0.35037935 -389.36429 0 350700 -389.36431 -389.36431 -0.011809338 0.14533229 -0.13806845 -0.042691858 -389.36431 0 350800 -389.36431 -389.36431 0.028325412 0.031631529 0.027352454 0.025992255 -389.36431 0 350900 -389.36431 -389.36431 -4.819342e-06 1.0046549e-05 -3.4327318e-06 -2.1071843e-05 -389.36431 0 351000 -389.36431 -389.36431 4.884769e-08 5.1660908e-08 4.5961393e-08 4.8920769e-08 -389.36431 0 351049 -389.36431 -389.36431 7.616665e-08 6.5442462e-08 9.7380946e-08 6.5676543e-08 -389.36431 0 Loop time of 0.495408 on 1 procs for 512 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363790661 -389.364306857 -389.364306857 Force two-norm initial, final = 0.33509 1.64821e-10 Force max component initial, final = 0.247134 1.17862e-10 Final line search alpha, max atom move = 1 1.17862e-10 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40201 | 0.40201 | 0.40201 | 0.0 | 81.15 Neigh | 0.012318 | 0.012318 | 0.012318 | 0.0 | 2.49 Comm | 0.027738 | 0.027738 | 0.027738 | 0.0 | 5.60 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.10 Other | | 0.05273 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14459 Ave neighs/atom = 124.647 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 : 351049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351049 -389.36614 -389.36614 58.891326 17.606792 -8.4144367 167.48162 -389.36614 0 351100 -389.36639 -389.36639 -21.673714 -36.467172 -32.658005 4.1040353 -389.36639 0 351200 -389.36642 -389.36642 1.2466137 0.71389895 2.0045146 1.0214276 -389.36642 0 351300 -389.36642 -389.36642 1.0630547 1.1707798 0.83794626 1.1804379 -389.36642 0 351400 -389.36642 -389.36642 0.2613435 0.15890729 0.32857155 0.29655166 -389.36642 0 351500 -389.36642 -389.36642 0.0470321 0.047258036 0.049903611 0.043934654 -389.36642 0 351571 -389.36642 -389.36642 0.0039571525 0.0038808567 0.0042560851 0.0037345157 -389.36642 0 Loop time of 0.619998 on 1 procs for 522 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.366140238 -389.366417683 -389.366417683 Force two-norm initial, final = 0.205367 8.56525e-06 Force max component initial, final = 0.202664 5.1515e-06 Final line search alpha, max atom move = 1 5.1515e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46056 | 0.46056 | 0.46056 | 0.0 | 74.28 Neigh | 0.051948 | 0.051948 | 0.051948 | 0.0 | 8.38 Comm | 0.025206 | 0.025206 | 0.025206 | 0.0 | 4.07 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.08 Other | | 0.0817 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14459 Ave neighs/atom = 124.647 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 : 351571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351571 -389.36544 -389.36544 74.044725 28.868331 4.6229761 188.64287 -389.36544 0 351600 -389.36569 -389.36569 18.430227 17.055351 14.231923 24.003408 -389.36569 0 351700 -389.36578 -389.36578 2.2608122 3.2519815 -0.61206259 4.1425177 -389.36578 0 351800 -389.36579 -389.36579 2.1707306 0.90694293 3.3884309 2.2168179 -389.36579 0 351900 -389.36579 -389.36579 1.4127867 1.9300706 2.1053957 0.20289391 -389.36579 0 352000 -389.3658 -389.3658 0.13793502 0.11804427 0.10799206 0.18776874 -389.3658 0 352100 -389.3658 -389.3658 0.69571662 0.84892679 0.44764302 0.79058006 -389.3658 0 352200 -389.3658 -389.3658 0.3328916 0.23448299 0.36323212 0.40095969 -389.3658 0 352300 -389.3658 -389.3658 0.026305244 0.1017926 -0.025462505 0.0025856318 -389.3658 0 352400 -389.3658 -389.3658 0.012732727 0.016421466 0.011329249 0.010447467 -389.3658 0 352500 -389.3658 -389.3658 0.065888465 0.07406109 0.040301509 0.083302796 -389.3658 0 352600 -389.3658 -389.3658 0.014181937 0.014584308 0.014154184 0.013807321 -389.3658 0 352612 -389.3658 -389.3658 0.010889137 0.022665207 0.0010122182 0.0089899865 -389.3658 0 Loop time of 0.750277 on 1 procs for 1041 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 = -389.365443755 -389.365798056 -389.365798056 Force two-norm initial, final = 0.232076 4.15938e-05 Force max component initial, final = 0.228304 2.74376e-05 Final line search alpha, max atom move = 1 2.74376e-05 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62138 | 0.62138 | 0.62138 | 0.0 | 82.82 Neigh | 0.023048 | 0.023048 | 0.023048 | 0.0 | 3.07 Comm | 0.025121 | 0.025121 | 0.025121 | 0.0 | 3.35 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.03 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.14 Other | | 0.07946 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 352612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352612 -389.3627 -389.3627 79.80863 22.936515 19.126753 197.36262 -389.3627 0 352700 -389.36305 -389.36305 -1.5359894 -0.64762643 -2.9301362 -1.0302055 -389.36305 0 352800 -389.36308 -389.36308 -0.17397201 0.2119556 -0.36473865 -0.36913298 -389.36308 0 352900 -389.36308 -389.36308 -0.62552167 -0.62685035 -0.63783893 -0.61187574 -389.36308 0 353000 -389.36308 -389.36308 -0.023040873 -0.038001898 -0.0059480439 -0.025172677 -389.36308 0 353100 -389.36308 -389.36308 -0.17095042 -0.27556398 -0.08327246 -0.1540148 -389.36308 0 353200 -389.36308 -389.36308 -0.030495066 -0.091726451 0.038720777 -0.038479523 -389.36308 0 353300 -389.36308 -389.36308 -0.0066296112 0.0024346706 -0.01947058 -0.0028529245 -389.36308 0 353370 -389.36308 -389.36308 -0.00023172429 -0.00021985338 -0.00021385829 -0.00026146119 -389.36308 0 Loop time of 0.616138 on 1 procs for 758 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.362699737 -389.363082229 -389.363082229 Force two-norm initial, final = 0.242563 1.03521e-06 Force max component initial, final = 0.238902 3.16426e-07 Final line search alpha, max atom move = 1 3.16426e-07 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48263 | 0.48263 | 0.48263 | 0.0 | 78.33 Neigh | 0.042232 | 0.042232 | 0.042232 | 0.0 | 6.85 Comm | 0.031975 | 0.031975 | 0.031975 | 0.0 | 5.19 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.12 Other | | 0.05843 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14476 ave 14476 max 14476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14476 Ave neighs/atom = 124.793 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 : 353370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353370 -389.36071 -389.36071 -11.673154 -163.05264 31.848394 96.184787 -389.36071 0 353400 -389.36083 -389.36083 4.6664606 -1.8009019 -3.8366007 19.636884 -389.36083 0 353500 -389.36084 -389.36084 0.61587905 0.65591774 0.58732218 0.60439724 -389.36084 0 353600 -389.36085 -389.36085 0.47528738 0.48508924 0.34550475 0.59526814 -389.36085 0 353700 -389.36085 -389.36085 0.14064899 0.14979513 0.11511058 0.15704126 -389.36085 0 353800 -389.36085 -389.36085 0.0089814784 0.056981218 -0.074741508 0.044704726 -389.36085 0 353900 -389.36085 -389.36085 0.0063315482 0.031417531 -0.016068447 0.0036455611 -389.36085 0 353973 -389.36085 -389.36085 -0.0087026147 -0.02371075 -0.001672624 -0.00072446989 -389.36085 0 Loop time of 0.46463 on 1 procs for 603 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.360711531 -389.360845914 -389.360845914 Force two-norm initial, final = 0.233884 4.21034e-05 Force max component initial, final = 0.197413 2.87155e-05 Final line search alpha, max atom move = 1 2.87155e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38463 | 0.38463 | 0.38463 | 0.0 | 82.78 Neigh | 0.014621 | 0.014621 | 0.014621 | 0.0 | 3.15 Comm | 0.014408 | 0.014408 | 0.014408 | 0.0 | 3.10 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.13 Other | | 0.05025 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 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 : 353973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353973 -389.36344 -389.36344 -80.892932 -248.99246 47.699456 -41.385797 -389.36344 0 354000 -389.3637 -389.3637 -0.67491338 -2.4768638 1.5766947 -1.124571 -389.3637 0 354100 -389.36371 -389.36371 -0.25144893 -0.2198891 -0.10801068 -0.42644701 -389.36371 0 354200 -389.36371 -389.36371 0.056271111 -0.24349753 0.22802208 0.18428878 -389.36371 0 354300 -389.36371 -389.36371 0.031649491 0.12779337 0.010143333 -0.042988226 -389.36371 0 354400 -389.36371 -389.36371 0.00067686888 -0.00056509615 0.0023699107 0.00022579205 -389.36371 0 354483 -389.36371 -389.36371 -2.1551415e-05 -9.3894528e-05 8.7529153e-06 2.0487368e-05 -389.36371 0 Loop time of 0.353299 on 1 procs for 510 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 = -389.363436028 -389.363713843 -389.363713843 Force two-norm initial, final = 0.313965 1.46319e-07 Force max component initial, final = 0.301467 1.13704e-07 Final line search alpha, max atom move = 1 1.13704e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29691 | 0.29691 | 0.29691 | 0.0 | 84.04 Neigh | 0.0053537 | 0.0053537 | 0.0053537 | 0.0 | 1.52 Comm | 0.011913 | 0.011913 | 0.011913 | 0.0 | 3.37 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.15 Other | | 0.03852 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 354483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354483 -389.37095 -389.37095 -71.158451 -160.17438 68.761793 -122.06277 -389.37095 0 354500 -389.37128 -389.37128 -4.2789514 -3.552156 -7.3398516 -1.9448467 -389.37128 0 354600 -389.37133 -389.37133 -0.38308727 -1.2482603 -0.78582865 0.8848271 -389.37133 0 354700 -389.37133 -389.37133 0.69743364 0.78673976 0.81538708 0.49017408 -389.37133 0 354800 -389.37133 -389.37133 0.39604868 0.91397141 0.32897101 -0.054796362 -389.37133 0 354900 -389.37133 -389.37133 0.0044244481 0.053116455 -0.040626348 0.00078323694 -389.37133 0 355000 -389.37133 -389.37133 0.067780868 0.060684022 0.07792121 0.064737373 -389.37133 0 355100 -389.37133 -389.37133 0.00086891569 0.0010247799 0.00073184806 0.00085011907 -389.37133 0 355200 -389.37133 -389.37133 -0.0017061444 -0.0017382671 -0.0017397651 -0.0016404011 -389.37133 0 355300 -389.37133 -389.37133 1.5694479e-08 -1.2587311e-07 -1.1438748e-06 1.3168313e-06 -389.37133 0 355378 -389.37133 -389.37133 -4.9328004e-08 -3.7342937e-08 -1.0186287e-07 -8.7782039e-09 -389.37133 0 Loop time of 0.730436 on 1 procs for 895 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 = -389.370945383 -389.371333218 -389.371333218 Force two-norm initial, final = 0.26163 1.32036e-10 Force max component initial, final = 0.193902 1.23268e-10 Final line search alpha, max atom move = 1 1.23268e-10 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61003 | 0.61003 | 0.61003 | 0.0 | 83.52 Neigh | 0.016939 | 0.016939 | 0.016939 | 0.0 | 2.32 Comm | 0.021464 | 0.021464 | 0.021464 | 0.0 | 2.94 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.13 Other | | 0.08088 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 355378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355378 -389.38063 -389.38063 -44.824328 -65.761138 89.208195 -157.92004 -389.38063 0 355400 -389.381 -389.381 -9.6690348 -9.4798875 -7.745556 -11.781661 -389.381 0 355500 -389.38108 -389.38108 -4.2224426 -2.6417042 -7.3102093 -2.7154143 -389.38108 0 355600 -389.38108 -389.38108 -1.9844727 -3.1423813 -1.2309418 -1.5800949 -389.38108 0 355700 -389.38108 -389.38108 -1.289315 -0.54802257 -0.6314076 -2.688515 -389.38108 0 355800 -389.38108 -389.38108 -0.03163272 -0.044146457 -0.025931027 -0.024820676 -389.38108 0 355900 -389.38108 -389.38108 -0.016033639 -0.010103471 -0.01637129 -0.021626157 -389.38108 0 356000 -389.38108 -389.38108 -0.0053547498 -0.008605313 -0.01471987 0.0072609337 -389.38108 0 356100 -389.38108 -389.38108 -0.00483915 -0.0043265849 -0.005663619 -0.0045272459 -389.38108 0 356112 -389.38108 -389.38108 -6.3327588e-06 -1.4835089e-05 -2.4268002e-05 2.0104814e-05 -389.38108 0 Loop time of 0.599338 on 1 procs for 734 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 = -389.380625795 -389.381084794 -389.381084794 Force two-norm initial, final = 0.237672 1.01104e-06 Force max component initial, final = 0.191144 2.83294e-07 Final line search alpha, max atom move = 1 2.83294e-07 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47579 | 0.47579 | 0.47579 | 0.0 | 79.39 Neigh | 0.020229 | 0.020229 | 0.020229 | 0.0 | 3.38 Comm | 0.033121 | 0.033121 | 0.033121 | 0.0 | 5.53 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.016479 | 0.016479 | 0.016479 | 0.0 | 2.75 Other | | 0.05356 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 356112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356112 -389.39216 -389.39216 -90.199463 -133.36719 68.246292 -205.47749 -389.39216 0 356200 -389.39304 -389.39304 -16.160701 -12.803558 -18.176934 -17.501613 -389.39304 0 356300 -389.39304 -389.39304 -0.61285847 0.2895678 -0.86070848 -1.2674347 -389.39304 0 356400 -389.39304 -389.39304 -1.097169 -0.48761286 -2.2594234 -0.54447073 -389.39304 0 356500 -389.39304 -389.39304 -0.81773361 -0.75653013 -0.75903422 -0.93763649 -389.39304 0 356600 -389.39304 -389.39304 -0.015007589 -0.011208018 -0.014139448 -0.019675301 -389.39304 0 356700 -389.39304 -389.39304 -3.4087819e-05 -8.9721342e-05 3.8959069e-05 -5.1501182e-05 -389.39304 0 356800 -389.39304 -389.39304 -1.9474165e-06 -5.9438676e-06 6.8899098e-06 -6.7882917e-06 -389.39304 0 356888 -389.39304 -389.39304 3.9206886e-08 1.1814844e-07 8.3384983e-08 -8.3912761e-08 -389.39304 0 Loop time of 0.544019 on 1 procs for 776 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.392162831 -389.393042127 -389.393042127 Force two-norm initial, final = 0.313129 2.10507e-10 Force max component initial, final = 0.248673 1.42963e-10 Final line search alpha, max atom move = 1 1.42963e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4518 | 0.4518 | 0.4518 | 0.0 | 83.05 Neigh | 0.01336 | 0.01336 | 0.01336 | 0.0 | 2.46 Comm | 0.018413 | 0.018413 | 0.018413 | 0.0 | 3.38 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.14 Other | | 0.05952 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 356888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356888 -389.40944 -389.40944 -135.59737 -196.58864 27.864705 -238.06816 -389.40944 0 356900 -389.41036 -389.41036 6.6193271 33.783901 3.9825316 -17.908451 -389.41036 0 357000 -389.41078 -389.41078 -6.7466387 9.3943708 -17.882386 -11.751901 -389.41078 0 357100 -389.41079 -389.41079 -0.22472363 -0.2110236 -0.18728885 -0.27585843 -389.41079 0 357200 -389.41079 -389.41079 -0.0060669315 -0.0097706714 -0.0055505259 -0.0028795972 -389.41079 0 357300 -389.41079 -389.41079 -0.00018266567 -0.00016486505 -0.00020320319 -0.00017992877 -389.41079 0 357400 -389.41079 -389.41079 1.4356882e-09 -2.6841743e-08 2.1284292e-08 9.8645155e-09 -389.41079 0 357477 -389.41079 -389.41079 -4.4434703e-08 -4.0373242e-08 -4.3024186e-08 -4.9906681e-08 -389.41079 0 Loop time of 0.439064 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 = -389.409441825 -389.410791141 -389.410791141 Force two-norm initial, final = 0.381876 9.50253e-11 Force max component initial, final = 0.288039 6.0389e-11 Final line search alpha, max atom move = 1 6.0389e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35044 | 0.35044 | 0.35044 | 0.0 | 79.82 Neigh | 0.025338 | 0.025338 | 0.025338 | 0.0 | 5.77 Comm | 0.015665 | 0.015665 | 0.015665 | 0.0 | 3.57 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.14 Other | | 0.0469 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 357477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357477 -389.43099 -389.43099 -127.46036 -153.41041 -8.1561209 -220.81455 -389.43099 0 357500 -389.43195 -389.43195 -16.635751 -21.581708 -18.740653 -9.5848933 -389.43195 0 357600 -389.43222 -389.43222 1.5718659 0.62610659 2.749909 1.3395822 -389.43222 0 357700 -389.43223 -389.43223 0.24781614 0.52574407 -0.27448299 0.49218733 -389.43223 0 357800 -389.43223 -389.43223 0.26270205 0.42544078 0.20258744 0.16007791 -389.43223 0 357900 -389.43223 -389.43223 0.059554813 0.23592164 0.046417377 -0.10367458 -389.43223 0 358000 -389.43223 -389.43223 -0.11002853 -0.061823274 -0.16182834 -0.10643397 -389.43223 0 358100 -389.43223 -389.43223 0.0095270358 0.010775132 0.012674507 0.0051314684 -389.43223 0 358161 -389.43223 -389.43223 0.0035408085 -0.015150212 0.015704489 0.010068149 -389.43223 0 Loop time of 0.533694 on 1 procs for 684 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 = -389.430990592 -389.432228884 -389.432228884 Force two-norm initial, final = 0.333102 3.1613e-05 Force max component initial, final = 0.267066 1.89844e-05 Final line search alpha, max atom move = 1 1.89844e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42707 | 0.42707 | 0.42707 | 0.0 | 80.02 Neigh | 0.033048 | 0.033048 | 0.033048 | 0.0 | 6.19 Comm | 0.018409 | 0.018409 | 0.018409 | 0.0 | 3.45 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.03 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.13 Other | | 0.05434 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 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 : 358161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358161 -389.45087 -389.45087 -118.87674 -118.55216 -35.720897 -202.35715 -389.45087 0 358200 -389.45186 -389.45186 7.3318247 9.8992497 1.4996473 10.596577 -389.45186 0 358300 -389.45205 -389.45205 -1.6599323 0.38403338 2.1915504 -7.5553807 -389.45205 0 358400 -389.45205 -389.45205 -2.282184 -2.4601359 -2.4995072 -1.886909 -389.45205 0 358500 -389.45205 -389.45205 -0.025709235 -0.068429115 0.018487033 -0.027185623 -389.45205 0 358600 -389.45205 -389.45205 -0.00026728313 0.0033660643 -0.0022236202 -0.0019442935 -389.45205 0 358644 -389.45205 -389.45205 -0.001744583 -0.0058044498 0.001237786 -0.00066708528 -389.45205 0 Loop time of 0.735172 on 1 procs for 483 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.450874185 -389.452050479 -389.452050479 Force two-norm initial, final = 0.294221 7.23248e-06 Force max component initial, final = 0.244661 7.01502e-06 Final line search alpha, max atom move = 1 7.01502e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54286 | 0.54286 | 0.54286 | 0.0 | 73.84 Neigh | 0.073521 | 0.073521 | 0.073521 | 0.0 | 10.00 Comm | 0.030222 | 0.030222 | 0.030222 | 0.0 | 4.11 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.07 Other | | 0.08793 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 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 : 358644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358644 -389.46686 -389.46686 -159.85716 -112.20252 -28.918275 -338.45068 -389.46686 0 358700 -389.46901 -389.46901 -87.507953 -108.76651 -127.66987 -26.087478 -389.46901 0 358800 -389.47016 -389.47016 -1.5650959 -2.0134874 -0.54914282 -2.1326575 -389.47016 0 358900 -389.47016 -389.47016 -1.9075812 -1.7676651 -2.6033354 -1.3517431 -389.47016 0 359000 -389.47016 -389.47016 4.1918065 6.1308727 3.550254 2.8942928 -389.47016 0 359100 -389.47017 -389.47017 -0.0062117717 0.002900208 -0.028042739 0.006507216 -389.47017 0 359200 -389.47017 -389.47017 -0.0015977769 -0.028850731 0.026518773 -0.0024613727 -389.47017 0 359219 -389.47017 -389.47017 0.010644082 0.010989316 0.0061755617 0.014767367 -389.47017 0 Loop time of 0.476009 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 = -389.466857045 -389.470166071 -389.470166071 Force two-norm initial, final = 0.437583 2.37174e-05 Force max component initial, final = 0.409059 1.786e-05 Final line search alpha, max atom move = 1 1.786e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34697 | 0.34697 | 0.34697 | 0.0 | 72.89 Neigh | 0.064402 | 0.064402 | 0.064402 | 0.0 | 13.53 Comm | 0.018005 | 0.018005 | 0.018005 | 0.0 | 3.78 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.12 Other | | 0.04592 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14563 ave 14563 max 14563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14563 Ave neighs/atom = 125.543 Neighbor list builds = 168 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359219 -389.48435 -389.48435 -156.28185 -82.212037 -14.138559 -372.49496 -389.48435 0 359300 -389.48641 -389.48641 -28.170031 -26.181578 -31.775474 -26.553042 -389.48641 0 359400 -389.48672 -389.48672 1.359204 1.484827 1.2630624 1.3297225 -389.48672 0 359500 -389.48672 -389.48672 0.33500504 0.49922681 0.62129549 -0.11550717 -389.48672 0 359594 -389.48672 -389.48672 -0.0017335875 -0.0066509023 -0.0063607143 0.0078108542 -389.48672 0 Loop time of 0.29221 on 1 procs for 375 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 = -389.484347358 -389.486723616 -389.486723616 Force two-norm initial, final = 0.464808 2.06991e-05 Force max component initial, final = 0.449864 9.43805e-06 Final line search alpha, max atom move = 1 9.43805e-06 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22281 | 0.22281 | 0.22281 | 0.0 | 76.25 Neigh | 0.029048 | 0.029048 | 0.029048 | 0.0 | 9.94 Comm | 0.010911 | 0.010911 | 0.010911 | 0.0 | 3.73 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.13 Other | | 0.02901 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 Neighbor list builds = 76 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 : 359594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359594 -389.49359 -389.49359 -73.293153 -33.668429 5.2659815 -191.47701 -389.49359 0 359600 -389.49374 -389.49374 -66.649914 -60.870767 -42.070182 -97.008794 -389.49374 0 359700 -389.49396 -389.49396 -3.0347078 -8.200775 -1.6644328 0.76108456 -389.49396 0 359800 -389.49396 -389.49396 -0.6935007 0.067765751 -0.73978777 -1.4084801 -389.49396 0 359900 -389.49396 -389.49396 -0.64949629 -1.2028855 -0.67767423 -0.067929134 -389.49396 0 360000 -389.49396 -389.49396 0.0015936738 -0.035208803 -0.003122235 0.04311206 -389.49396 0 360100 -389.49396 -389.49396 0.0034351118 0.0017533275 0.0035982166 0.0049537914 -389.49396 0 360162 -389.49396 -389.49396 0.00010473281 -0.00017371413 0.00036477622 0.00012313634 -389.49396 0 Loop time of 0.812577 on 1 procs for 568 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.493591823 -389.493964648 -389.493964648 Force two-norm initial, final = 0.235881 5.12796e-07 Force max component initial, final = 0.231128 4.40179e-07 Final line search alpha, max atom move = 1 4.40179e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66429 | 0.66429 | 0.66429 | 0.0 | 81.75 Neigh | 0.026686 | 0.026686 | 0.026686 | 0.0 | 3.28 Comm | 0.046092 | 0.046092 | 0.046092 | 0.0 | 5.67 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.07 Other | | 0.07478 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 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 : 360162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360162 -389.4883 -389.4883 5.6788743 0.17200555 26.373187 -9.5085693 -389.4883 0 360200 -389.48837 -389.48837 -0.58317874 -0.82078958 -0.53938669 -0.38935994 -389.48837 0 360300 -389.48837 -389.48837 0.0015653282 0.0022696253 0.0015890101 0.00083734928 -389.48837 0 360306 -389.48837 -389.48837 0.00024934836 0.00047286648 0.00060784394 -0.00033266533 -389.48837 0 Loop time of 0.218921 on 1 procs for 144 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.488295265 -389.488371922 -389.488371922 Force two-norm initial, final = 0.0457876 6.22276e-06 Force max component initial, final = 0.0318287 1.71254e-06 Final line search alpha, max atom move = 1 1.71254e-06 Iterations, force evaluations = 144 288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18016 | 0.18016 | 0.18016 | 0.0 | 82.30 Neigh | 0.0086131 | 0.0086131 | 0.0086131 | 0.0 | 3.93 Comm | 0.0034819 | 0.0034819 | 0.0034819 | 0.0 | 1.59 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.07 Other | | 0.02647 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 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 : 360306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360306 -389.4701 -389.4701 75.873735 32.528654 47.84684 147.24571 -389.4701 0 360400 -389.47074 -389.47074 -0.064695646 -2.5073022 2.878479 -0.56526382 -389.47074 0 360500 -389.47074 -389.47074 -0.49006987 -0.17000339 -0.80586674 -0.49433948 -389.47074 0 360600 -389.47074 -389.47074 -0.026371118 -0.0089427316 -0.047800225 -0.022370398 -389.47074 0 360700 -389.47074 -389.47074 -1.428804e-05 -0.0001636936 -0.0035829823 0.0037038117 -389.47074 0 360736 -389.47074 -389.47074 3.0960538e-07 -3.2363038e-06 5.7398083e-07 3.5911391e-06 -389.47074 0 Loop time of 0.601378 on 1 procs for 430 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.470100323 -389.470740585 -389.470740585 Force two-norm initial, final = 0.202824 5.86378e-08 Force max component initial, final = 0.177708 1.34659e-08 Final line search alpha, max atom move = 0.5 6.73295e-09 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4802 | 0.4802 | 0.4802 | 0.0 | 79.85 Neigh | 0.026366 | 0.026366 | 0.026366 | 0.0 | 4.38 Comm | 0.031421 | 0.031421 | 0.031421 | 0.0 | 5.22 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.07 Other | | 0.0629 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14601 ave 14601 max 14601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14601 Ave neighs/atom = 125.871 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 : 360736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360736 -389.44334 -389.44334 121.39433 57.446315 46.017328 260.71934 -389.44334 0 360800 -389.44477 -389.44477 3.6611505 2.504431 6.8019646 1.6770559 -389.44477 0 360900 -389.44484 -389.44484 -0.23067025 -0.24017259 -0.22990864 -0.22192951 -389.44484 0 361000 -389.44484 -389.44484 0.21439258 0.13059448 0.14472056 0.36786271 -389.44484 0 361100 -389.44484 -389.44484 -0.35023083 -0.42588558 -0.38271435 -0.24209257 -389.44484 0 361132 -389.44484 -389.44484 0.010848172 0.0069462399 0.016026628 0.0095716471 -389.44484 0 Loop time of 0.626172 on 1 procs for 396 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 = -389.443336682 -389.444843632 -389.444843632 Force two-norm initial, final = 0.340472 4.23251e-05 Force max component initial, final = 0.314712 1.93533e-05 Final line search alpha, max atom move = 1 1.93533e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4542 | 0.4542 | 0.4542 | 0.0 | 72.54 Neigh | 0.070084 | 0.070084 | 0.070084 | 0.0 | 11.19 Comm | 0.043713 | 0.043713 | 0.043713 | 0.0 | 6.98 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.07 Other | | 0.05769 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14570 ave 14570 max 14570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14570 Ave neighs/atom = 125.603 Neighbor list builds = 110 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 : 361132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361132 -389.41483 -389.41483 137.66919 81.633016 6.9132696 324.46129 -389.41483 0 361200 -389.41693 -389.41693 -0.58938518 -0.13822498 14.73138 -16.361311 -389.41693 0 361300 -389.41703 -389.41703 8.3441604 10.372054 10.051528 4.6088988 -389.41703 0 361400 -389.41703 -389.41703 -0.99350822 -0.87692445 -1.3180661 -0.78553408 -389.41703 0 361500 -389.41703 -389.41703 -0.00054778083 -0.0011681098 -0.0011505513 0.00067531862 -389.41703 0 361567 -389.41703 -389.41703 0.00084797054 -0.0073539975 0.0017446284 0.0081532807 -389.41703 0 Loop time of 0.681459 on 1 procs for 435 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 = -389.41483274 -389.417034891 -389.417034891 Force two-norm initial, final = 0.417475 1.45348e-05 Force max component initial, final = 0.391775 9.84208e-06 Final line search alpha, max atom move = 1 9.84208e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51321 | 0.51321 | 0.51321 | 0.0 | 75.31 Neigh | 0.081577 | 0.081577 | 0.081577 | 0.0 | 11.97 Comm | 0.025505 | 0.025505 | 0.025505 | 0.0 | 3.74 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.06 Other | | 0.06067 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 135 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 : 361567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361567 -389.39173 -389.39173 169.73421 156.96399 -10.669393 362.90802 -389.39173 0 361600 -389.39376 -389.39376 -60.968755 -58.794367 -49.945239 -74.16666 -389.39376 0 361700 -389.3943 -389.3943 -0.58930592 0.16749326 -1.3772513 -0.55815977 -389.3943 0 361800 -389.39432 -389.39432 0.93828109 0.98334834 1.0616867 0.76980821 -389.39432 0 361900 -389.39432 -389.39432 -0.3588936 -0.28140415 -0.50856232 -0.28671431 -389.39432 0 361984 -389.39432 -389.39432 -0.002250146 -0.0026780661 -0.0022168295 -0.0018555423 -389.39432 0 Loop time of 0.614988 on 1 procs for 417 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 = -389.391726303 -389.394315677 -389.394315677 Force two-norm initial, final = 0.489985 6.86088e-06 Force max component initial, final = 0.438381 3.23651e-06 Final line search alpha, max atom move = 1 3.23651e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49174 | 0.49174 | 0.49174 | 0.0 | 79.96 Neigh | 0.039585 | 0.039585 | 0.039585 | 0.0 | 6.44 Comm | 0.01108 | 0.01108 | 0.01108 | 0.0 | 1.80 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.07 Other | | 0.0721 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14488 ave 14488 max 14488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14488 Ave neighs/atom = 124.897 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 : 361984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361984 -389.37795 -389.37795 155.09163 175.33345 -30.817206 320.75864 -389.37795 0 362000 -389.37914 -389.37914 -18.471592 -29.494038 14.356821 -40.27756 -389.37914 0 362100 -389.3797 -389.3797 -0.48152276 -0.10199028 -1.6657856 0.32320756 -389.3797 0 362200 -389.3797 -389.3797 0.45578665 0.23229113 0.89725388 0.23781493 -389.3797 0 362300 -389.3797 -389.3797 0.17736748 0.075886306 0.17448483 0.28173132 -389.3797 0 362400 -389.3797 -389.3797 -0.20201861 -0.20319299 -0.19100428 -0.21185855 -389.3797 0 362465 -389.3797 -389.3797 0.00043043749 0.00045060464 0.00040953419 0.00043117364 -389.3797 0 Loop time of 0.728921 on 1 procs for 481 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 = -389.377945108 -389.379701293 -389.379701293 Force two-norm initial, final = 0.453549 1.10171e-06 Force max component initial, final = 0.387656 5.44717e-07 Final line search alpha, max atom move = 1 5.44717e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57687 | 0.57687 | 0.57687 | 0.0 | 79.14 Neigh | 0.069704 | 0.069704 | 0.069704 | 0.0 | 9.56 Comm | 0.012983 | 0.012983 | 0.012983 | 0.0 | 1.78 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.07 Other | | 0.06877 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 362465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362465 -389.36826 -389.36826 65.143279 64.056181 -75.278132 206.65179 -389.36826 0 362500 -389.36893 -389.36893 -13.928613 -9.3947048 -17.16718 -15.223955 -389.36893 0 362600 -389.36897 -389.36897 -0.99414366 -1.3994997 -0.51669594 -1.0662354 -389.36897 0 362700 -389.36897 -389.36897 0.33579104 0.63172411 0.11156192 0.26408709 -389.36897 0 362800 -389.36897 -389.36897 0.13089674 0.037869804 0.13737399 0.21744643 -389.36897 0 362900 -389.36897 -389.36897 0.0078742382 0.011675102 0.0066081251 0.0053394879 -389.36897 0 363000 -389.36897 -389.36897 0.00096159533 0.00077557434 0.0014358187 0.00067339297 -389.36897 0 363007 -389.36897 -389.36897 -2.1340258e-05 -0.00018137023 -4.2416005e-05 0.00015976546 -389.36897 0 Loop time of 0.538068 on 1 procs for 542 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.368256786 -389.368968349 -389.368968349 Force two-norm initial, final = 0.284937 4.75166e-07 Force max component initial, final = 0.24984 2.19297e-07 Final line search alpha, max atom move = 1 2.19297e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43005 | 0.43005 | 0.43005 | 0.0 | 79.93 Neigh | 0.034562 | 0.034562 | 0.034562 | 0.0 | 6.42 Comm | 0.023236 | 0.023236 | 0.023236 | 0.0 | 4.32 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.11 Other | | 0.04948 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 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 : 363007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363007 -389.35946 -389.35946 89.50287 139.06026 -65.664306 195.11265 -389.35946 0 363100 -389.3601 -389.3601 -9.4328902 -9.7541158 -6.2707103 -12.273845 -389.3601 0 363200 -389.36011 -389.36011 -0.11662303 -0.10469868 -0.15098727 -0.094183155 -389.36011 0 363300 -389.36011 -389.36011 -0.18073761 -0.15336123 -0.23854278 -0.15030882 -389.36011 0 363400 -389.36011 -389.36011 -0.00030250873 -0.019327513 0.02960672 -0.011186733 -389.36011 0 363500 -389.36011 -389.36011 -8.6421576e-05 -0.00012897813 -7.8856071e-05 -5.1430528e-05 -389.36011 0 363600 -389.36011 -389.36011 1.8191274e-07 -1.1606436e-06 7.020064e-07 1.0043754e-06 -389.36011 0 363700 -389.36011 -389.36011 -2.8005211e-09 -8.1962854e-09 1.1958068e-09 -1.4010846e-09 -389.36011 0 363727 -389.36011 -389.36011 7.1399482e-09 8.2394619e-09 9.7160668e-09 3.4643158e-09 -389.36011 0 Loop time of 0.707149 on 1 procs for 720 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 = -389.359457334 -389.360108573 -389.360108573 Force two-norm initial, final = 0.307292 1.65099e-11 Force max component initial, final = 0.235925 1.17532e-11 Final line search alpha, max atom move = 1 1.17532e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59597 | 0.59597 | 0.59597 | 0.0 | 84.28 Neigh | 0.0092847 | 0.0092847 | 0.0092847 | 0.0 | 1.31 Comm | 0.015831 | 0.015831 | 0.015831 | 0.0 | 2.24 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.10 Other | | 0.08523 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 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 : 363727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363727 -389.35472 -389.35472 147.18606 261.93918 -44.674135 224.29313 -389.35472 0 363800 -389.35553 -389.35553 -22.236633 -32.496133 -12.10682 -22.106947 -389.35553 0 363900 -389.35555 -389.35555 2.0273077 0.57288336 3.4894278 2.019612 -389.35555 0 364000 -389.35555 -389.35555 0.063794873 0.081824566 0.016581642 0.092978411 -389.35555 0 364100 -389.35555 -389.35555 0.10979978 0.024827081 0.16510439 0.13946785 -389.35555 0 364200 -389.35555 -389.35555 -6.1699312e-05 0.00026815489 -0.0010710487 0.00061779589 -389.35555 0 364300 -389.35555 -389.35555 -6.2944548e-05 -5.1172693e-05 -6.1489188e-05 -7.6171762e-05 -389.35555 0 364400 -389.35555 -389.35555 -6.0944476e-06 -6.8631606e-06 -5.6649153e-06 -5.7552669e-06 -389.35555 0 364500 -389.35555 -389.35555 -1.4151081e-08 -4.2355931e-09 -1.5097485e-08 -2.3120164e-08 -389.35555 0 364577 -389.35555 -389.35555 -3.0703364e-09 -1.6936135e-09 -3.1433645e-09 -4.3740311e-09 -389.35555 0 Loop time of 1.14925 on 1 procs for 850 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.354724739 -389.355551377 -389.355551377 Force two-norm initial, final = 0.425924 6.84939e-12 Force max component initial, final = 0.316785 5.28993e-12 Final line search alpha, max atom move = 1 5.28993e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99728 | 0.99728 | 0.99728 | 0.0 | 86.78 Neigh | 0.0098581 | 0.0098581 | 0.0098581 | 0.0 | 0.86 Comm | 0.040799 | 0.040799 | 0.040799 | 0.0 | 3.55 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.07 Other | | 0.1004 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 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 : 364577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364577 -389.35629 -389.35629 159.48922 279.83512 -27.674447 226.30698 -389.35629 0 364600 -389.35688 -389.35688 3.1454477 19.831657 -12.315037 1.9197229 -389.35688 0 364700 -389.35705 -389.35705 2.4820894 6.5851909 -1.3551258 2.2162032 -389.35705 0 364800 -389.35705 -389.35705 0.15168693 0.12831384 0.089719569 0.23702738 -389.35705 0 364900 -389.35705 -389.35705 0.096838823 0.1517756 0.081450832 0.057290036 -389.35705 0 365000 -389.35705 -389.35705 -0.2300091 0.10511724 -0.67532179 -0.11982277 -389.35705 0 365055 -389.35705 -389.35705 -0.0016160126 -0.0054592266 0.002172816 -0.001561627 -389.35705 0 Loop time of 0.631299 on 1 procs for 478 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.356294769 -389.357048833 -389.357048833 Force two-norm initial, final = 0.440518 1.8152e-05 Force max component initial, final = 0.33852 6.60418e-06 Final line search alpha, max atom move = 1 6.60418e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53033 | 0.53033 | 0.53033 | 0.0 | 84.01 Neigh | 0.019491 | 0.019491 | 0.019491 | 0.0 | 3.09 Comm | 0.02976 | 0.02976 | 0.02976 | 0.0 | 4.71 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.07 Other | | 0.05118 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 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 : 365055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365055 -389.35982 -389.35982 67.560222 53.896313 -17.305695 166.09005 -389.35982 0 365100 -389.36009 -389.36009 -19.238049 -36.925668 -8.0431476 -12.745332 -389.36009 0 365200 -389.36012 -389.36012 0.1865196 0.21142014 0.16741203 0.18072661 -389.36012 0 365300 -389.36012 -389.36012 0.13236135 0.13599209 0.12840826 0.13268368 -389.36012 0 365400 -389.36012 -389.36012 0.00049107677 -0.0024190338 0.0039464996 -5.4235439e-05 -389.36012 0 365420 -389.36012 -389.36012 -0.064636084 -0.063137581 -0.070143702 -0.060626969 -389.36012 0 Loop time of 0.502385 on 1 procs for 365 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 = -389.359817824 -389.360117103 -389.360117103 Force two-norm initial, final = 0.214169 0.000136475 Force max component initial, final = 0.20098 8.49036e-05 Final line search alpha, max atom move = 1 8.49036e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4105 | 0.4105 | 0.4105 | 0.0 | 81.71 Neigh | 0.03198 | 0.03198 | 0.03198 | 0.0 | 6.37 Comm | 0.0088694 | 0.0088694 | 0.0088694 | 0.0 | 1.77 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.07 Other | | 0.0506 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 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 : 365420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365420 -389.36036 -389.36036 63.582756 21.359047 -3.4621488 172.85137 -389.36036 0 365500 -389.36066 -389.36066 0.92355664 1.8370142 0.64359786 0.2900579 -389.36066 0 365600 -389.36066 -389.36066 -0.66861578 -0.6232611 -0.76186926 -0.62071699 -389.36066 0 365700 -389.36066 -389.36066 -0.086655917 0.089986301 -0.32936033 -0.020593727 -389.36066 0 365800 -389.36066 -389.36066 0.0035483303 -0.02345832 0.10628118 -0.072177869 -389.36066 0 365900 -389.36066 -389.36066 0.00031420608 0.0003312364 9.5948729e-05 0.00051543312 -389.36066 0 365945 -389.36066 -389.36066 -4.2846353e-06 -3.2480862e-06 -4.2433418e-06 -5.3624779e-06 -389.36066 0 Loop time of 0.408547 on 1 procs for 525 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.360357096 -389.360663399 -389.360663399 Force two-norm initial, final = 0.211921 2.44597e-08 Force max component initial, final = 0.209194 6.48872e-09 Final line search alpha, max atom move = 1 6.48872e-09 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34452 | 0.34452 | 0.34452 | 0.0 | 84.33 Neigh | 0.0097613 | 0.0097613 | 0.0097613 | 0.0 | 2.39 Comm | 0.012801 | 0.012801 | 0.012801 | 0.0 | 3.13 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.13 Other | | 0.04086 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14459 Ave neighs/atom = 124.647 Neighbor list builds = 32 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365945 -389.35862 -389.35862 81.816498 37.644205 12.765678 195.03961 -389.35862 0 366000 -389.35892 -389.35892 8.2526221 4.6007909 12.417217 7.7398581 -389.35892 0 366100 -389.35899 -389.35899 2.1975541 3.5086174 1.4192641 1.6647807 -389.35899 0 366200 -389.359 -389.359 2.5330457 5.2699028 -0.96994005 3.2991743 -389.359 0 366300 -389.35901 -389.35901 -1.5514507 -1.5093735 -1.8333778 -1.3116009 -389.35901 0 366400 -389.35902 -389.35902 -0.70839431 -0.50288173 -1.2787954 -0.3435058 -389.35902 0 366500 -389.35902 -389.35902 -0.47707553 -0.42497539 -0.92360314 -0.082648055 -389.35902 0 366600 -389.35902 -389.35902 -0.09315648 -0.090825767 -0.1437703 -0.044873376 -389.35902 0 366700 -389.35902 -389.35902 -0.013771313 0.0068089968 -0.12395942 0.075836479 -389.35902 0 366702 -389.35902 -389.35902 -0.045630113 -0.04854503 -0.035713545 -0.052631765 -389.35902 0 Loop time of 0.685228 on 1 procs for 757 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.358624389 -389.359020475 -389.359020475 Force two-norm initial, final = 0.241917 0.000109989 Force max component initial, final = 0.236088 6.36953e-05 Final line search alpha, max atom move = 1 6.36953e-05 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53594 | 0.53594 | 0.53594 | 0.0 | 78.21 Neigh | 0.081054 | 0.081054 | 0.081054 | 0.0 | 11.83 Comm | 0.017279 | 0.017279 | 0.017279 | 0.0 | 2.52 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.10 Other | | 0.05013 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14475 ave 14475 max 14475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14475 Ave neighs/atom = 124.784 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 : 366702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366702 -389.35612 -389.35612 41.322611 -57.734086 29.148111 152.55381 -389.35612 0 366800 -389.35633 -389.35633 -3.3639412 0.25222588 -3.9434766 -6.4005729 -389.35633 0 366900 -389.35633 -389.35633 -0.1140594 -0.28628152 -0.017546963 -0.038349723 -389.35633 0 367000 -389.35633 -389.35633 -0.0072290445 0.0021856774 -0.027489648 0.003616837 -389.35633 0 367100 -389.35633 -389.35633 -5.7516624e-06 -4.701858e-06 -7.735594e-06 -4.8175351e-06 -389.35633 0 367200 -389.35633 -389.35633 -1.3189549e-08 -1.0890573e-07 -2.4852253e-07 3.1785962e-07 -389.35633 0 367300 -389.35633 -389.35633 7.8298866e-09 7.7252892e-09 5.118368e-09 1.0646003e-08 -389.35633 0 367318 -389.35633 -389.35633 -1.3493539e-08 -1.4406217e-08 -1.2537294e-08 -1.3537104e-08 -389.35633 0 Loop time of 0.390617 on 1 procs for 616 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 = -389.356118777 -389.356334923 -389.356334923 Force two-norm initial, final = 0.201545 2.95411e-11 Force max component initial, final = 0.184701 1.74471e-11 Final line search alpha, max atom move = 1 1.74471e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32765 | 0.32765 | 0.32765 | 0.0 | 83.88 Neigh | 0.0075595 | 0.0075595 | 0.0075595 | 0.0 | 1.94 Comm | 0.013147 | 0.013147 | 0.013147 | 0.0 | 3.37 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.14 Other | | 0.04161 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14467 ave 14467 max 14467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14467 Ave neighs/atom = 124.716 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 : 367318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367318 -389.35698 -389.35698 -63.423517 -240.00585 45.324812 4.4104852 -389.35698 0 367400 -389.35718 -389.35718 -0.027720857 -0.047097082 -0.031514306 -0.0045511819 -389.35718 0 367488 -389.35718 -389.35718 -0.0019654783 -0.0036393198 0.00081401546 -0.0030711305 -389.35718 0 Loop time of 0.111678 on 1 procs for 170 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 = -389.356981675 -389.357175599 -389.357175599 Force two-norm initial, final = 0.298118 7.46541e-06 Force max component initial, final = 0.29062 4.40782e-06 Final line search alpha, max atom move = 1 4.40782e-06 Iterations, force evaluations = 170 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092523 | 0.092523 | 0.092523 | 0.0 | 82.85 Neigh | 0.0034976 | 0.0034976 | 0.0034976 | 0.0 | 3.13 Comm | 0.0037642 | 0.0037642 | 0.0037642 | 0.0 | 3.37 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.12 Other | | 0.01174 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 367488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367488 -389.36341 -389.36341 -79.230821 -203.7464 66.090999 -100.03706 -389.36341 0 367500 -389.36371 -389.36371 14.566322 7.3562697 21.336567 15.006128 -389.36371 0 367600 -389.36377 -389.36377 -0.80444744 -0.62973235 -0.49251584 -1.2910941 -389.36377 0 367700 -389.36377 -389.36377 0.061557968 -0.053126704 0.073235124 0.16456548 -389.36377 0 367800 -389.36377 -389.36377 0.018139481 0.031536998 0.0098372954 0.013044149 -389.36377 0 367900 -389.36377 -389.36377 0.00033305384 0.0014405021 -0.0046744773 0.0042331367 -389.36377 0 368000 -389.36377 -389.36377 9.3996063e-05 0.00013503018 7.9103404e-05 6.7854609e-05 -389.36377 0 368051 -389.36377 -389.36377 -2.8518441e-06 2.4316596e-06 -4.6944656e-06 -6.2927263e-06 -389.36377 0 Loop time of 0.469307 on 1 procs for 563 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363407582 -389.363773748 -389.363773748 Force two-norm initial, final = 0.289821 1.01144e-08 Force max component initial, final = 0.246687 7.61868e-09 Final line search alpha, max atom move = 1 7.61868e-09 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36576 | 0.36576 | 0.36576 | 0.0 | 77.94 Neigh | 0.0064032 | 0.0064032 | 0.0064032 | 0.0 | 1.36 Comm | 0.011858 | 0.011858 | 0.011858 | 0.0 | 2.53 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.11 Other | | 0.08466 | | | 18.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 368051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368051 -389.37352 -389.37352 -53.951615 -97.304131 87.780463 -152.33118 -389.37352 0 368100 -389.37396 -389.37396 -5.7992028 -12.278383 -3.6997479 -1.4194772 -389.37396 0 368200 -389.37397 -389.37397 0.45582584 0.38554203 0.63653149 0.34540399 -389.37397 0 368300 -389.37397 -389.37397 0.41696439 1.0415733 0.26900608 -0.05968619 -389.37397 0 368400 -389.37397 -389.37397 0.13020495 0.25261319 0.056044866 0.081956787 -389.37397 0 368500 -389.37397 -389.37397 0.010382771 -0.0058715925 0.029704436 0.0073154707 -389.37397 0 368600 -389.37397 -389.37397 0.0069043299 0.0076331449 0.0047706326 0.0083092123 -389.37397 0 368655 -389.37397 -389.37397 -0.00040636387 -0.00037220558 -0.00072912913 -0.0001177569 -389.37397 0 Loop time of 0.415312 on 1 procs for 604 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.373516281 -389.373968941 -389.373968941 Force two-norm initial, final = 0.24739 2.06046e-06 Force max component initial, final = 0.184406 8.82335e-07 Final line search alpha, max atom move = 1 8.82335e-07 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34739 | 0.34739 | 0.34739 | 0.0 | 83.65 Neigh | 0.013877 | 0.013877 | 0.013877 | 0.0 | 3.34 Comm | 0.013184 | 0.013184 | 0.013184 | 0.0 | 3.17 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.13 Other | | 0.04023 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 368655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368655 -389.38498 -389.38498 -44.429944 -50.187457 92.756832 -175.85921 -389.38498 0 368700 -389.38551 -389.38551 -9.4637312 -14.32856 -8.5002076 -5.5624264 -389.38551 0 368800 -389.38553 -389.38553 -4.6937121 -7.2837191 -2.9974614 -3.799956 -389.38553 0 368900 -389.38554 -389.38554 -4.3719123 -6.4704136 -4.0506375 -2.5946858 -389.38554 0 369000 -389.38555 -389.38555 -2.9347402 -4.4133278 -2.6781879 -1.7127049 -389.38555 0 369100 -389.38556 -389.38556 -1.7800174 -1.6496892 -1.2013456 -2.4890174 -389.38556 0 369200 -389.38556 -389.38556 -0.67305042 -0.33403312 -0.83596833 -0.84914981 -389.38556 0 369300 -389.38557 -389.38557 -0.96586786 -1.5591469 -0.6602162 -0.67824046 -389.38557 0 369400 -389.38557 -389.38557 1.581065 0.8003921 2.085981 1.8568219 -389.38557 0 369478 -389.38557 -389.38557 0.0058971593 0.0043427663 0.0064631201 0.0068855916 -389.38557 0 Loop time of 0.610962 on 1 procs for 823 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 = -389.384975811 -389.385567413 -389.385567413 Force two-norm initial, final = 0.252622 1.77575e-05 Force max component initial, final = 0.212856 8.33581e-06 Final line search alpha, max atom move = 1 8.33581e-06 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4886 | 0.4886 | 0.4886 | 0.0 | 79.97 Neigh | 0.036192 | 0.036192 | 0.036192 | 0.0 | 5.92 Comm | 0.018137 | 0.018137 | 0.018137 | 0.0 | 2.97 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.12 Other | | 0.06715 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 369478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369478 -389.39943 -389.39943 -127.74156 -180.79451 35.711734 -238.14189 -389.39943 0 369500 -389.40045 -389.40045 15.624218 -11.787333 43.409248 15.250738 -389.40045 0 369600 -389.40073 -389.40073 0.73682111 0.80423388 0.72699996 0.67922948 -389.40073 0 369700 -389.40073 -389.40073 0.20135058 0.069445472 0.54398251 -0.0093762546 -389.40073 0 369800 -389.40073 -389.40073 0.24354938 0.34102714 -0.081245797 0.4708668 -389.40073 0 369900 -389.40073 -389.40073 -0.0022632473 -0.033079127 0.030304525 -0.0040151394 -389.40073 0 370000 -389.40073 -389.40073 -0.0039715778 -0.0040643197 -0.0039278174 -0.0039225963 -389.40073 0 370100 -389.40073 -389.40073 -1.9156655e-06 -1.1852287e-06 -2.4056243e-06 -2.1561435e-06 -389.40073 0 370139 -389.40073 -389.40073 6.0960827e-06 3.4395219e-05 -1.9135719e-05 3.0287479e-06 -389.40073 0 Loop time of 0.593519 on 1 procs for 661 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 = -389.399434851 -389.40072949 -389.40072949 Force two-norm initial, final = 0.370936 4.78299e-08 Force max component initial, final = 0.288193 4.1614e-08 Final line search alpha, max atom move = 1 4.1614e-08 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49253 | 0.49253 | 0.49253 | 0.0 | 82.98 Neigh | 0.010689 | 0.010689 | 0.010689 | 0.0 | 1.80 Comm | 0.014382 | 0.014382 | 0.014382 | 0.0 | 2.42 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.10 Other | | 0.07519 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 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 : 370139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370139 -389.41953 -389.41953 -159.91017 -204.54755 -19.192913 -255.99005 -389.41953 0 370200 -389.42107 -389.42107 -4.4935337 -2.6311492 0.48173104 -11.331183 -389.42107 0 370300 -389.42114 -389.42114 1.5044517 1.5501119 1.3538652 1.609378 -389.42114 0 370400 -389.42114 -389.42114 0.12291909 0.14594418 0.17592808 0.046885001 -389.42114 0 370500 -389.42114 -389.42114 0.0052831041 -0.014121594 0.014513803 0.015457104 -389.42114 0 370600 -389.42114 -389.42114 0.11937813 0.17791428 0.072881035 0.10733908 -389.42114 0 370700 -389.42114 -389.42114 0.00049778188 0.00091935664 -0.00045160427 0.0010255933 -389.42114 0 370800 -389.42114 -389.42114 3.9244266e-05 -6.442813e-05 0.00034631923 -0.00016415831 -389.42114 0 370804 -389.42114 -389.42114 0.0003035607 0.00029484568 8.7765949e-05 0.00052807048 -389.42114 0 Loop time of 0.446927 on 1 procs for 665 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 = -389.419526259 -389.421140297 -389.421140297 Force two-norm initial, final = 0.405073 7.43153e-07 Force max component initial, final = 0.309682 6.38906e-07 Final line search alpha, max atom move = 1 6.38906e-07 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35861 | 0.35861 | 0.35861 | 0.0 | 80.24 Neigh | 0.024544 | 0.024544 | 0.024544 | 0.0 | 5.49 Comm | 0.015946 | 0.015946 | 0.015946 | 0.0 | 3.57 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.13 Other | | 0.04714 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 370804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370804 -389.44097 -389.44097 -143.56827 -156.4042 -47.390922 -226.90968 -389.44097 0 370900 -389.44229 -389.44229 3.7756477 -1.5149382 5.9176413 6.9242401 -389.44229 0 371000 -389.44232 -389.44232 2.6708574 0.38410796 3.2242405 4.4042238 -389.44232 0 371100 -389.44233 -389.44233 3.0824104 0.016200984 5.5352695 3.6957607 -389.44233 0 371200 -389.44234 -389.44234 0.71326079 -0.051544386 0.69540793 1.4959188 -389.44234 0 371300 -389.44234 -389.44234 0.52468375 0.91837002 0.16115317 0.49452805 -389.44234 0 371400 -389.44234 -389.44234 0.1412707 0.18616807 0.0078456662 0.22979837 -389.44234 0 371500 -389.44234 -389.44234 0.34995164 0.41144023 0.6312286 0.0071860749 -389.44234 0 371600 -389.44235 -389.44235 0.00018545199 0.0017376247 0.0034279657 -0.0046092344 -389.44235 0 371670 -389.44235 -389.44235 -0.0017743756 -0.0018158605 -0.0018007523 -0.0017065141 -389.44235 0 Loop time of 0.759468 on 1 procs for 866 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.440972982 -389.442345073 -389.442345073 Force two-norm initial, final = 0.346599 4.29538e-06 Force max component initial, final = 0.274391 2.19503e-06 Final line search alpha, max atom move = 1 2.19503e-06 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60562 | 0.60562 | 0.60562 | 0.0 | 79.74 Neigh | 0.025438 | 0.025438 | 0.025438 | 0.0 | 3.35 Comm | 0.019737 | 0.019737 | 0.019737 | 0.0 | 2.60 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.10 Other | | 0.1078 | | | 14.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 69 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 : 371670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371670 -389.45909 -389.45909 -153.86152 -125.36754 -39.059359 -297.15767 -389.45909 0 371700 -389.46071 -389.46071 3.9284945 -17.058052 -67.708646 96.552182 -389.46071 0 371800 -389.46156 -389.46156 12.29126 -5.3664976 23.774143 18.466135 -389.46156 0 371900 -389.46165 -389.46165 -0.066235483 -0.00090449241 -0.048941666 -0.14886029 -389.46165 0 372000 -389.46165 -389.46165 1.1296719 0.68183335 1.2212127 1.4859697 -389.46165 0 372100 -389.46165 -389.46165 0.149962 0.045625118 0.36326359 0.040997292 -389.46165 0 372200 -389.46165 -389.46165 0.055531619 0.0569484 0.057590052 0.052056405 -389.46165 0 372300 -389.46165 -389.46165 0.06832444 0.0037417246 0.16105884 0.040172755 -389.46165 0 372400 -389.46165 -389.46165 0.010228693 0.0958272 -0.030754907 -0.034386213 -389.46165 0 372500 -389.46165 -389.46165 0.052421321 0.04234204 0.056711687 0.058210235 -389.46165 0 372600 -389.46165 -389.46165 0.0031467945 0.00066466173 0.015183205 -0.0064074833 -389.46165 0 372700 -389.46165 -389.46165 0.018150313 0.030415859 0.027549617 -0.0035145382 -389.46165 0 372800 -389.46165 -389.46165 0.00016870985 0.00021974384 0.00017912724 0.00010725848 -389.46165 0 372883 -389.46165 -389.46165 -1.8803433e-06 -4.3415782e-06 -2.4431283e-06 1.1436766e-06 -389.46165 0 Loop time of 0.939559 on 1 procs for 1213 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.459093493 -389.46164924 -389.46164924 Force two-norm initial, final = 0.399358 4.77916e-08 Force max component initial, final = 0.359208 1.1126e-08 Final line search alpha, max atom move = 1 1.1126e-08 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78667 | 0.78667 | 0.78667 | 0.0 | 83.73 Neigh | 0.044023 | 0.044023 | 0.044023 | 0.0 | 4.69 Comm | 0.027785 | 0.027785 | 0.027785 | 0.0 | 2.96 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0010707 | 0.0010707 | 0.0010707 | 0.0 | 0.11 Other | | 0.07979 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14545 ave 14545 max 14545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14545 Ave neighs/atom = 125.388 Neighbor list builds = 134 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 : 372883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372883 -389.47787 -389.47787 -190.08509 -110.2994 -24.339321 -435.61656 -389.47787 0 372900 -389.48014 -389.48014 9.2676886 2.7740689 31.560345 -6.5313485 -389.48014 0 373000 -389.48176 -389.48176 -25.98949 -20.552918 -20.822355 -36.593198 -389.48176 0 373100 -389.48181 -389.48181 -0.20585272 0.019731342 -0.099900382 -0.53738912 -389.48181 0 373200 -389.48181 -389.48181 0.16604305 0.15445278 0.26997067 0.073705692 -389.48181 0 373300 -389.48181 -389.48181 0.091737668 0.096486347 0.13987021 0.038856452 -389.48181 0 373400 -389.48181 -389.48181 0.17390084 0.22628965 0.21630818 0.079104706 -389.48181 0 373500 -389.48181 -389.48181 0.41496276 0.6831001 0.48886441 0.072923763 -389.48181 0 373600 -389.48181 -389.48181 -0.037594045 -0.056115412 0.28942345 -0.34609017 -389.48181 0 373700 -389.48181 -389.48181 -0.0015824302 0.0005681496 -0.0005274535 -0.0047879866 -389.48181 0 373710 -389.48181 -389.48181 -0.0006121488 0.00060537426 0.0043250005 -0.0067668212 -389.48181 0 Loop time of 0.614703 on 1 procs for 827 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.477873907 -389.481810369 -389.481810369 Force two-norm initial, final = 0.548973 9.84641e-06 Force max component initial, final = 0.526241 8.17996e-06 Final line search alpha, max atom move = 1 8.17996e-06 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45797 | 0.45797 | 0.45797 | 0.0 | 74.50 Neigh | 0.079236 | 0.079236 | 0.079236 | 0.0 | 12.89 Comm | 0.020583 | 0.020583 | 0.020583 | 0.0 | 3.35 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.03 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.12 Other | | 0.05602 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 142 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 : 373710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373710 -389.49486 -389.49486 -119.45535 -56.627101 -5.9712565 -295.76769 -389.49486 0 373800 -389.49592 -389.49592 0.73266815 4.3327438 -3.3075119 1.1727726 -389.49592 0 373900 -389.49594 -389.49594 -1.5394967 -0.31758776 -1.0287611 -3.2721414 -389.49594 0 374000 -389.49595 -389.49595 -2.5937058 -3.2309477 -0.95483908 -3.5953307 -389.49595 0 374100 -389.49595 -389.49595 0.02790332 -0.906028 0.98284532 0.0068926326 -389.49595 0 374200 -389.49596 -389.49596 -0.025119197 -0.034287297 -0.0068969782 -0.034173315 -389.49596 0 374300 -389.49596 -389.49596 0.001859099 0.00243178 0.0034928175 -0.00034730057 -389.49596 0 374400 -389.49596 -389.49596 1.7490631e-05 1.7694401e-05 1.3768801e-05 2.1008691e-05 -389.49596 0 374481 -389.49596 -389.49596 4.6877848e-08 4.8429447e-08 5.257248e-08 3.9631615e-08 -389.49596 0 Loop time of 0.52565 on 1 procs for 771 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 = -389.49485813 -389.495956596 -389.495956596 Force two-norm initial, final = 0.366526 1.18122e-10 Force max component initial, final = 0.357048 6.34339e-11 Final line search alpha, max atom move = 1 6.34339e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42429 | 0.42429 | 0.42429 | 0.0 | 80.72 Neigh | 0.026417 | 0.026417 | 0.026417 | 0.0 | 5.03 Comm | 0.01845 | 0.01845 | 0.01845 | 0.0 | 3.51 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.14 Other | | 0.05565 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 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 : 374481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374481 -389.49779 -389.49779 -37.162714 -18.383507 14.567448 -107.67208 -389.49779 0 374500 -389.49785 -389.49785 -20.837754 -2.7109168 -45.200045 -14.6023 -389.49785 0 374600 -389.49788 -389.49788 0.35842483 1.3903681 -0.36916575 0.05407211 -389.49788 0 374700 -389.49788 -389.49788 -0.02768205 -0.039302611 -0.038226973 -0.0055165655 -389.49788 0 374800 -389.49788 -389.49788 8.2451377e-05 8.6817934e-05 1.3291231e-05 0.00014724497 -389.49788 0 374833 -389.49788 -389.49788 -1.2328613e-05 2.716597e-05 0.00013610518 -0.00020025699 -389.49788 0 Loop time of 0.391293 on 1 procs for 352 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.497792504 -389.497881814 -389.497881814 Force two-norm initial, final = 0.133673 3.03661e-07 Force max component initial, final = 0.129941 2.41701e-07 Final line search alpha, max atom move = 1 2.41701e-07 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33413 | 0.33413 | 0.33413 | 0.0 | 85.39 Neigh | 0.007822 | 0.007822 | 0.007822 | 0.0 | 2.00 Comm | 0.0074265 | 0.0074265 | 0.0074265 | 0.0 | 1.90 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.0052323 | 0.0052323 | 0.0052323 | 0.0 | 1.34 Other | | 0.0366 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 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 : 374833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374833 -389.48611 -389.48611 36.36589 11.142122 35.704604 62.250942 -389.48611 0 374900 -389.48632 -389.48632 2.9215164 1.6794356 4.638995 2.4461187 -389.48632 0 375000 -389.48633 -389.48633 0.01415714 0.22768702 -0.16047741 -0.024738189 -389.48633 0 375100 -389.48633 -389.48633 -0.013017519 -0.033354418 0.020830569 -0.026528709 -389.48633 0 375200 -389.48633 -389.48633 -0.055761392 -0.058139892 -0.058858365 -0.05028592 -389.48633 0 375300 -389.48633 -389.48633 -3.4417078e-07 -2.4950418e-05 -1.6764881e-06 2.5594394e-05 -389.48633 0 375400 -389.48633 -389.48633 6.6037228e-07 6.3860206e-06 -1.3632684e-05 9.2277799e-06 -389.48633 0 375500 -389.48633 -389.48633 -1.6462097e-07 -2.2399647e-07 -1.6702801e-07 -1.0283843e-07 -389.48633 0 375503 -389.48633 -389.48633 2.0982729e-07 1.7599867e-07 2.4484025e-07 2.0864296e-07 -389.48633 0 Loop time of 0.914647 on 1 procs for 670 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.486108417 -389.486328831 -389.486328831 Force two-norm initial, final = 0.0986305 4.42804e-10 Force max component initial, final = 0.0751199 2.95475e-10 Final line search alpha, max atom move = 1 2.95475e-10 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77689 | 0.77689 | 0.77689 | 0.0 | 84.94 Neigh | 0.018437 | 0.018437 | 0.018437 | 0.0 | 2.02 Comm | 0.016061 | 0.016061 | 0.016061 | 0.0 | 1.76 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.07 Other | | 0.1024 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14607 ave 14607 max 14607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14607 Ave neighs/atom = 125.922 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 : 375503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375503 -389.4627 -389.4627 86.218226 27.233018 36.143928 195.27773 -389.4627 0 375600 -389.46357 -389.46357 34.021371 19.866477 46.060795 36.13684 -389.46357 0 375700 -389.46359 -389.46359 0.34903858 -0.54159506 1.6704461 -0.081735328 -389.46359 0 375800 -389.46359 -389.46359 -0.0039645409 -0.0052905749 -0.0041509864 -0.0024520616 -389.46359 0 375837 -389.46359 -389.46359 -0.0017973062 -0.0087203567 0.0098438903 -0.0065154523 -389.46359 0 Loop time of 0.492452 on 1 procs for 334 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.462699958 -389.463586376 -389.463586376 Force two-norm initial, final = 0.254068 1.7961e-05 Force max component initial, final = 0.235666 1.18828e-05 Final line search alpha, max atom move = 1 1.18828e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35707 | 0.35707 | 0.35707 | 0.0 | 72.51 Neigh | 0.057997 | 0.057997 | 0.057997 | 0.0 | 11.78 Comm | 0.024855 | 0.024855 | 0.024855 | 0.0 | 5.05 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.07 Other | | 0.05212 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14591 ave 14591 max 14591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14591 Ave neighs/atom = 125.784 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 : 375837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375837 -389.43356 -389.43356 97.824797 26.938772 -8.3322163 274.86784 -389.43356 0 375900 -389.43496 -389.43496 19.202873 -1.017837 5.1406735 53.485782 -389.43496 0 376000 -389.43509 -389.43509 -0.57306678 -0.48349694 -0.75184489 -0.4838585 -389.43509 0 376100 -389.43509 -389.43509 -0.024195893 0.019737765 -0.035461757 -0.056863687 -389.43509 0 376200 -389.43509 -389.43509 0.00038500865 -0.0017068039 -0.0025927686 0.0054545985 -389.43509 0 376234 -389.43509 -389.43509 2.6075551e-05 -0.0003355704 0.00025710322 0.00015669384 -389.43509 0 Loop time of 0.620075 on 1 procs for 397 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 = -389.433557044 -389.435090437 -389.435090437 Force two-norm initial, final = 0.346392 7.90782e-07 Force max component initial, final = 0.331784 4.05217e-07 Final line search alpha, max atom move = 1 4.05217e-07 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4419 | 0.4419 | 0.4419 | 0.0 | 71.27 Neigh | 0.0794 | 0.0794 | 0.0794 | 0.0 | 12.80 Comm | 0.011709 | 0.011709 | 0.011709 | 0.0 | 1.89 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.07 Other | | 0.08657 | | | 13.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14564 ave 14564 max 14564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14564 Ave neighs/atom = 125.552 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 : 376234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376234 -389.40561 -389.40561 134.99998 88.591452 -25.062157 341.47064 -389.40561 0 376300 -389.40774 -389.40774 -4.0995717 -2.6463026 -1.5354906 -8.1169218 -389.40774 0 376400 -389.40787 -389.40787 0.11139461 2.1757906 -1.6654157 -0.17619102 -389.40787 0 376500 -389.40787 -389.40787 -1.7512037 -2.1487253 -1.4648501 -1.6400358 -389.40787 0 376600 -389.40787 -389.40787 0.013714928 0.013808027 0.014440555 0.012896202 -389.40787 0 376700 -389.40787 -389.40787 -6.449102e-06 4.1374781e-06 -8.4185325e-07 -2.2642931e-05 -389.40787 0 376800 -389.40787 -389.40787 2.177892e-08 2.1792362e-08 2.2038529e-08 2.1505869e-08 -389.40787 0 376900 -389.40787 -389.40787 -4.061736e-08 -1.6176727e-08 -3.6376717e-08 -6.9298636e-08 -389.40787 0 376927 -389.40787 -389.40787 6.5289787e-10 -2.4903774e-09 5.9300649e-10 3.8560645e-09 -389.40787 0 Loop time of 0.738731 on 1 procs for 693 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 = -389.405611942 -389.407874772 -389.407874772 Force two-norm initial, final = 0.439699 1.09999e-11 Force max component initial, final = 0.412296 4.65451e-12 Final line search alpha, max atom move = 1 4.65451e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5293 | 0.5293 | 0.5293 | 0.0 | 71.65 Neigh | 0.051089 | 0.051089 | 0.051089 | 0.0 | 6.92 Comm | 0.034966 | 0.034966 | 0.034966 | 0.0 | 4.73 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.10 Other | | 0.1225 | | | 16.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 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 : 376927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376927 -389.39815 -389.39815 244.07408 155.17288 143.45032 433.59904 -389.39815 0 377000 -389.40081 -389.40081 -8.6568217 -10.921288 -10.83273 -4.2164474 -389.40081 0 377100 -389.40095 -389.40095 1.0550474 1.234729 1.1527518 0.77766144 -389.40095 0 377200 -389.40095 -389.40095 0.19550338 0.44488418 -1.3735322 1.5151581 -389.40095 0 377300 -389.40095 -389.40095 0.030184748 0.071274484 -0.014473825 0.033753583 -389.40095 0 377312 -389.40095 -389.40095 0.00040552843 0.0079198434 -0.0035312552 -0.0031720029 -389.40095 0 Loop time of 0.618168 on 1 procs for 385 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 = -389.398149568 -389.400947665 -389.400947665 Force two-norm initial, final = 0.590377 1.12469e-05 Force max component initial, final = 0.523751 9.57321e-06 Final line search alpha, max atom move = 1 9.57321e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42741 | 0.42741 | 0.42741 | 0.0 | 69.14 Neigh | 0.13717 | 0.13717 | 0.13717 | 0.0 | 22.19 Comm | 0.012496 | 0.012496 | 0.012496 | 0.0 | 2.02 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.06 Other | | 0.04064 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14496 ave 14496 max 14496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14496 Ave neighs/atom = 124.966 Neighbor list builds = 150 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377312 -389.38197 -389.38197 156.75989 184.09001 -18.796414 304.98607 -389.38197 0 377400 -389.38369 -389.38369 -6.087592 -6.0231272 -9.2588233 -2.9808256 -389.38369 0 377500 -389.38374 -389.38374 -0.46540205 -0.46226368 -0.50202478 -0.43191769 -389.38374 0 377600 -389.38374 -389.38374 -0.00052544476 -0.0075236755 0.00013422508 0.0058131161 -389.38374 0 377700 -389.38374 -389.38374 6.2332632e-08 1.6292777e-06 -1.4524364e-06 1.0156632e-08 -389.38374 0 377800 -389.38374 -389.38374 3.9586602e-08 2.9353478e-08 4.9114385e-08 4.0291942e-08 -389.38374 0 377864 -389.38374 -389.38374 2.2671951e-09 3.1057866e-09 4.7608078e-09 -1.0650092e-09 -389.38374 0 Loop time of 0.749626 on 1 procs for 552 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381972618 -389.38373607 -389.38373607 Force two-norm initial, final = 0.442285 7.95853e-12 Force max component initial, final = 0.368621 5.75763e-12 Final line search alpha, max atom move = 1 5.75763e-12 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62184 | 0.62184 | 0.62184 | 0.0 | 82.95 Neigh | 0.011912 | 0.011912 | 0.011912 | 0.0 | 1.59 Comm | 0.02528 | 0.02528 | 0.02528 | 0.0 | 3.37 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.07 Other | | 0.08996 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377864 -389.37041 -389.37041 55.922772 61.175682 -82.040488 188.63312 -389.37041 0 377900 -389.37102 -389.37102 13.733589 12.149611 13.468798 15.582358 -389.37102 0 378000 -389.3711 -389.3711 3.0007879 2.7596265 4.7720497 1.4706874 -389.3711 0 378100 -389.3711 -389.3711 0.40737925 0.35762289 1.140679 -0.27616418 -389.3711 0 378200 -389.3711 -389.3711 0.14791004 -0.11788426 0.70117089 -0.1395565 -389.3711 0 378300 -389.3711 -389.3711 0.0005304106 -0.080473155 -0.030690897 0.11275528 -389.3711 0 378400 -389.3711 -389.3711 0.00087726332 0.0019608133 -0.0022518497 0.0029228264 -389.3711 0 378459 -389.3711 -389.3711 0.0020282812 0.0018599678 0.002316654 0.0019082218 -389.3711 0 Loop time of 0.838112 on 1 procs for 595 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 = -389.370412256 -389.37109995 -389.37109995 Force two-norm initial, final = 0.268296 4.27318e-06 Force max component initial, final = 0.228073 2.80199e-06 Final line search alpha, max atom move = 1 2.80199e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65928 | 0.65928 | 0.65928 | 0.0 | 78.66 Neigh | 0.038399 | 0.038399 | 0.038399 | 0.0 | 4.58 Comm | 0.031149 | 0.031149 | 0.031149 | 0.0 | 3.72 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.07 Other | | 0.1085 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 378459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378459 -389.35937 -389.35937 53.759807 80.555496 -87.264537 167.98846 -389.35937 0 378500 -389.35988 -389.35988 -4.7816664 10.503864 -6.413412 -18.435451 -389.35988 0 378600 -389.35991 -389.35991 0.38599707 -1.4143665 -1.0436209 3.6159786 -389.35991 0 378700 -389.35991 -389.35991 0.12516057 0.11941656 0.14462628 0.11143886 -389.35991 0 378800 -389.35991 -389.35991 0.039819426 0.087075266 0.18642966 -0.15404665 -389.35991 0 378900 -389.35991 -389.35991 -0.0032442271 -0.0059685382 0.00070037269 -0.0044645159 -389.35991 0 379000 -389.35991 -389.35991 6.8120693e-06 8.1905588e-06 9.522066e-06 2.7235832e-06 -389.35991 0 379012 -389.35991 -389.35991 -1.2397324e-08 5.8187162e-06 -2.7921583e-06 -3.0637498e-06 -389.35991 0 Loop time of 0.63733 on 1 procs for 553 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.359367898 -389.359911881 -389.359911881 Force two-norm initial, final = 0.256164 1.48499e-08 Force max component initial, final = 0.20314 7.03649e-09 Final line search alpha, max atom move = 1 7.03649e-09 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50662 | 0.50662 | 0.50662 | 0.0 | 79.49 Neigh | 0.034207 | 0.034207 | 0.034207 | 0.0 | 5.37 Comm | 0.013583 | 0.013583 | 0.013583 | 0.0 | 2.13 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.09 Other | | 0.08225 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 379012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379012 -389.35128 -389.35128 111.03622 198.35876 -64.963323 199.71323 -389.35128 0 379100 -389.35197 -389.35197 -1.4553093 -22.609575 -7.8151836 26.058831 -389.35197 0 379200 -389.35199 -389.35199 -0.41651973 -0.59275556 -1.1226034 0.46579978 -389.35199 0 379300 -389.35199 -389.35199 -0.045839439 -0.045859674 -0.048124652 -0.043533993 -389.35199 0 379400 -389.35199 -389.35199 -0.092884581 -0.037483031 -0.22588623 -0.015284483 -389.35199 0 379500 -389.35199 -389.35199 -0.0056477697 -0.0100004 -0.013548211 0.0066053014 -389.35199 0 379600 -389.35199 -389.35199 -0.004580913 -0.0081536183 -0.0061023324 0.0005132116 -389.35199 0 379700 -389.35199 -389.35199 -0.0017726302 -0.0020111128 -0.001940837 -0.0013659408 -389.35199 0 379800 -389.35199 -389.35199 1.5771927e-06 2.2596141e-06 9.734537e-07 1.4985102e-06 -389.35199 0 379821 -389.35199 -389.35199 4.5700931e-06 6.6025686e-06 7.0011088e-06 1.0660173e-07 -389.35199 0 Loop time of 0.89139 on 1 procs for 809 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 = -389.351282948 -389.351987194 -389.351987194 Force two-norm initial, final = 0.355345 1.16643e-08 Force max component initial, final = 0.241534 8.47125e-09 Final line search alpha, max atom move = 1 8.47125e-09 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68755 | 0.68755 | 0.68755 | 0.0 | 77.13 Neigh | 0.0177 | 0.0177 | 0.0177 | 0.0 | 1.99 Comm | 0.018443 | 0.018443 | 0.018443 | 0.0 | 2.07 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.09 Other | | 0.1668 | | | 18.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14459 Ave neighs/atom = 124.647 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 : 379821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379821 -389.3492 -389.3492 159.8482 297.67285 -43.318027 225.18977 -389.3492 0 379900 -389.35001 -389.35001 15.795694 4.2596743 27.482594 15.644814 -389.35001 0 380000 -389.35004 -389.35004 -0.32807692 -0.94237308 -0.2912626 0.2494049 -389.35004 0 380100 -389.35004 -389.35004 -0.38801601 -0.73928822 -0.36923795 -0.055521862 -389.35004 0 380200 -389.35004 -389.35004 -0.070054899 -0.51682386 0.68160931 -0.37495014 -389.35004 0 380300 -389.35004 -389.35004 0.0019810616 0.0017353336 0.010287595 -0.0060797442 -389.35004 0 380400 -389.35004 -389.35004 0.015943553 0.0079317447 0.027256946 0.012641968 -389.35004 0 380500 -389.35004 -389.35004 0.0002718615 0.0016795333 -0.00097798945 0.00011404066 -389.35004 0 380577 -389.35004 -389.35004 -0.00021951968 0.00024392606 -0.0006652891 -0.00023719599 -389.35004 0 Loop time of 0.629079 on 1 procs for 756 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.349198214 -389.350039886 -389.350039886 Force two-norm initial, final = 0.459069 9.2129e-07 Force max component initial, final = 0.360085 8.05267e-07 Final line search alpha, max atom move = 1 8.05267e-07 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51456 | 0.51456 | 0.51456 | 0.0 | 81.80 Neigh | 0.029238 | 0.029238 | 0.029238 | 0.0 | 4.65 Comm | 0.016727 | 0.016727 | 0.016727 | 0.0 | 2.66 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.10 Other | | 0.06777 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 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 : 380577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380577 -389.35243 -389.35243 105.47766 158.81617 -27.907697 185.52452 -389.35243 0 380600 -389.35275 -389.35275 1.8093976 7.4496911 -0.0064583591 -2.0150401 -389.35275 0 380700 -389.35287 -389.35287 -2.1872461 -4.5645961 -4.5679784 2.5708363 -389.35287 0 380800 -389.35288 -389.35288 0.32773534 0.12132439 -0.27758677 1.1394684 -389.35288 0 380900 -389.35288 -389.35288 0.15229709 0.21432063 0.13759725 0.10497337 -389.35288 0 381000 -389.35288 -389.35288 0.0021881688 3.126381e-05 0.0020618238 0.0044714188 -389.35288 0 381094 -389.35288 -389.35288 0.0053913474 0.0038823228 0.0045487168 0.0077430028 -389.35288 0 Loop time of 0.536369 on 1 procs for 517 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 = -389.352425518 -389.352875711 -389.352875711 Force two-norm initial, final = 0.300154 1.18689e-05 Force max component initial, final = 0.22449 9.36848e-06 Final line search alpha, max atom move = 1 9.36848e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45954 | 0.45954 | 0.45954 | 0.0 | 85.68 Neigh | 0.021573 | 0.021573 | 0.021573 | 0.0 | 4.02 Comm | 0.013779 | 0.013779 | 0.013779 | 0.0 | 2.57 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.09 Other | | 0.04088 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14459 Ave neighs/atom = 124.647 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 : 381094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381094 -389.35424 -389.35424 52.719341 14.740001 -13.430635 156.84866 -389.35424 0 381100 -389.35434 -389.35434 -75.794007 -91.503927 -101.70478 -34.173317 -389.35434 0 381200 -389.3545 -389.3545 0.53570227 0.54496051 0.54865789 0.51348841 -389.3545 0 381300 -389.3545 -389.3545 -0.20025576 -0.19418306 -0.050342758 -0.35624146 -389.3545 0 381400 -389.3545 -389.3545 -0.014228586 -0.057663772 0.023135331 -0.0081573162 -389.3545 0 381500 -389.3545 -389.3545 0.061075645 0.040862659 0.021409473 0.1209548 -389.3545 0 381600 -389.3545 -389.3545 0.0083428627 -0.0018219609 0.061469741 -0.034619192 -389.3545 0 381647 -389.3545 -389.3545 -0.045093548 -0.025369181 -0.084791507 -0.025119956 -389.3545 0 Loop time of 0.748749 on 1 procs for 553 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.354236453 -389.354499926 -389.354499926 Force two-norm initial, final = 0.192554 0.000113501 Force max component initial, final = 0.189832 0.00010265 Final line search alpha, max atom move = 1 0.00010265 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57922 | 0.57922 | 0.57922 | 0.0 | 77.36 Neigh | 0.055352 | 0.055352 | 0.055352 | 0.0 | 7.39 Comm | 0.013184 | 0.013184 | 0.013184 | 0.0 | 1.76 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.08 Other | | 0.1003 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14459 Ave neighs/atom = 124.647 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 : 381647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381647 -389.35356 -389.35356 72.010321 31.092552 4.3515399 180.58687 -389.35356 0 381700 -389.35384 -389.35384 -3.9597764 -16.727035 -4.334993 9.1826993 -389.35384 0 381800 -389.35391 -389.35391 0.18572827 -0.74707677 -0.29008105 1.5943426 -389.35391 0 381900 -389.35392 -389.35392 0.8170126 0.92140566 0.34751793 1.1821142 -389.35392 0 382000 -389.35392 -389.35392 1.3967879 1.0681919 1.1160913 2.0060805 -389.35392 0 382100 -389.35392 -389.35392 -0.14319349 0.051086673 -0.17906986 -0.30159728 -389.35392 0 382200 -389.35392 -389.35392 -0.21779435 -0.24920633 -0.21426653 -0.1899102 -389.35392 0 382300 -389.35392 -389.35392 -0.23205363 -0.31083958 -0.21412213 -0.1711992 -389.35392 0 382400 -389.35392 -389.35392 -0.026077831 -0.029643099 -0.028686031 -0.019904364 -389.35392 0 382500 -389.35392 -389.35392 0.00037670316 0.017930854 -0.0074813803 -0.009319364 -389.35392 0 382542 -389.35392 -389.35392 0.0011220751 0.0015024563 0.00088369003 0.00098007885 -389.35392 0 Loop time of 1.30458 on 1 procs for 895 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 = -389.353560623 -389.353915884 -389.353915884 Force two-norm initial, final = 0.222853 2.59638e-06 Force max component initial, final = 0.218595 1.81918e-06 Final line search alpha, max atom move = 1 1.81918e-06 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1059 | 1.1059 | 1.1059 | 0.0 | 84.77 Neigh | 0.093416 | 0.093416 | 0.093416 | 0.0 | 7.16 Comm | 0.022679 | 0.022679 | 0.022679 | 0.0 | 1.74 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.07 Other | | 0.08143 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 382542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382542 -389.35142 -389.35142 75.528791 18.931637 24.133118 183.52162 -389.35142 0 382600 -389.35172 -389.35172 -0.55264551 -0.01892654 0.075711645 -1.7147216 -389.35172 0 382700 -389.35177 -389.35177 -0.26684862 -0.21995242 -0.21876392 -0.36182951 -389.35177 0 382800 -389.35177 -389.35177 -0.0022407184 -0.0014282898 -0.0011292164 -0.0041646491 -389.35177 0 382900 -389.35177 -389.35177 0.0013118401 -0.0054154839 0.0033353529 0.0060156514 -389.35177 0 382969 -389.35177 -389.35177 -2.8622714e-06 -4.2354008e-07 -1.3348321e-05 5.1850465e-06 -389.35177 0 Loop time of 0.68443 on 1 procs for 427 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 = -389.351420956 -389.351770949 -389.351770949 Force two-norm initial, final = 0.22614 2.14464e-07 Force max component initial, final = 0.222193 5.36839e-08 Final line search alpha, max atom move = 1 5.36839e-08 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49512 | 0.49512 | 0.49512 | 0.0 | 72.34 Neigh | 0.10095 | 0.10095 | 0.10095 | 0.0 | 14.75 Comm | 0.025998 | 0.025998 | 0.025998 | 0.0 | 3.80 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.01 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.06 Other | | 0.06185 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14468 ave 14468 max 14468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14468 Ave neighs/atom = 124.724 Neighbor list builds = 114 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 : 382969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382969 -389.35081 -389.35081 -22.594381 -174.49092 42.794015 63.913762 -389.35081 0 383000 -389.35092 -389.35092 2.2841607 3.6109429 1.08164 2.1598992 -389.35092 0 383100 -389.35092 -389.35092 -0.40657745 -0.5058478 -0.39549935 -0.31838518 -389.35092 0 383200 -389.35092 -389.35092 -0.00053266791 -0.0012667573 -0.00011493781 -0.00021630864 -389.35092 0 383267 -389.35092 -389.35092 0.0010171656 0.00088677243 0.0011467419 0.0010179825 -389.35092 0 Loop time of 0.320686 on 1 procs for 298 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 = -389.350808346 -389.350921822 -389.350921822 Force two-norm initial, final = 0.232501 2.28548e-06 Force max component initial, final = 0.211304 1.38852e-06 Final line search alpha, max atom move = 1 1.38852e-06 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26062 | 0.26062 | 0.26062 | 0.0 | 81.27 Neigh | 0.002959 | 0.002959 | 0.002959 | 0.0 | 0.92 Comm | 0.006741 | 0.006741 | 0.006741 | 0.0 | 2.10 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.10 Other | | 0.05001 | | | 15.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 383267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383267 -389.3555 -389.3555 -81.921761 -236.99744 63.542283 -72.310126 -389.3555 0 383300 -389.3558 -389.3558 2.0819844 3.5098762 5.5963508 -2.8602738 -389.3558 0 383400 -389.35583 -389.35583 0.32393856 0.33751498 0.34233962 0.29196108 -389.35583 0 383500 -389.35583 -389.35583 -0.096569975 -0.088407395 -0.1223968 -0.078905727 -389.35583 0 383600 -389.35583 -389.35583 -0.095413522 0.035029775 -0.15391501 -0.16735534 -389.35583 0 383700 -389.35583 -389.35583 -0.0023641232 -0.005199058 0.00050792762 -0.0024012392 -389.35583 0 383733 -389.35583 -389.35583 8.8964418e-06 7.3331676e-05 -4.8613047e-05 1.9706968e-06 -389.35583 0 Loop time of 0.332095 on 1 procs for 466 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.355501637 -389.355826046 -389.355826046 Force two-norm initial, final = 0.312818 2.83239e-07 Force max component initial, final = 0.286992 8.88138e-08 Final line search alpha, max atom move = 1 8.88138e-08 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27713 | 0.27713 | 0.27713 | 0.0 | 83.45 Neigh | 0.0064158 | 0.0064158 | 0.0064158 | 0.0 | 1.93 Comm | 0.011225 | 0.011225 | 0.011225 | 0.0 | 3.38 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.15 Other | | 0.03673 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 16 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 : 383733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383733 -389.36538 -389.36538 -65.743304 -140.03568 85.272795 -142.46703 -389.36538 0 383800 -389.36581 -389.36581 1.2108856 1.0623496 2.048718 0.52158929 -389.36581 0 383900 -389.36583 -389.36583 0.68012677 0.64684823 1.1866007 0.20693137 -389.36583 0 384000 -389.36583 -389.36583 0.086084097 0.11842989 0.17375244 -0.033930042 -389.36583 0 384100 -389.36583 -389.36583 -0.78508915 -0.86233575 -0.94609385 -0.54683786 -389.36583 0 384200 -389.36583 -389.36583 7.2115489e-05 -0.0013172613 -0.00033990902 0.0018735167 -389.36583 0 384232 -389.36583 -389.36583 -8.4269382e-05 0.0018158614 -0.0014014289 -0.00066724064 -389.36583 0 Loop time of 0.558242 on 1 procs for 499 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 = -389.365377799 -389.365827632 -389.365827632 Force two-norm initial, final = 0.26695 3.78713e-06 Force max component initial, final = 0.172492 2.19853e-06 Final line search alpha, max atom move = 1 2.19853e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47265 | 0.47265 | 0.47265 | 0.0 | 84.67 Neigh | 0.015606 | 0.015606 | 0.015606 | 0.0 | 2.80 Comm | 0.012243 | 0.012243 | 0.012243 | 0.0 | 2.19 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.09 Other | | 0.05714 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 384232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384232 -389.37772 -389.37772 -39.382073 -46.588956 98.629541 -170.1868 -389.37772 0 384300 -389.37823 -389.37823 -0.38744135 -0.19203853 0.80675421 -1.7770397 -389.37823 0 384400 -389.37825 -389.37825 -0.3420345 -0.32634242 -0.3369529 -0.36280819 -389.37825 0 384500 -389.37825 -389.37825 0.013400071 0.037759611 -0.15892903 0.16136963 -389.37825 0 384600 -389.37825 -389.37825 0.059417163 0.11912849 0.29716347 -0.23804047 -389.37825 0 384700 -389.37825 -389.37825 -0.021493171 -0.024361167 -0.019507411 -0.020610934 -389.37825 0 384764 -389.37825 -389.37825 0.0013037884 0.0012579226 0.0014239864 0.0012294561 -389.37825 0 Loop time of 0.428969 on 1 procs for 532 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 = -389.377720715 -389.378253751 -389.378253751 Force two-norm initial, final = 0.248834 3.06921e-06 Force max component initial, final = 0.20602 1.72318e-06 Final line search alpha, max atom move = 1 1.72318e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30765 | 0.30765 | 0.30765 | 0.0 | 71.72 Neigh | 0.062671 | 0.062671 | 0.062671 | 0.0 | 14.61 Comm | 0.02302 | 0.02302 | 0.02302 | 0.0 | 5.37 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.11 Other | | 0.03507 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 384764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384764 -389.39103 -389.39103 -79.554508 -90.958653 62.370999 -210.07587 -389.39103 0 384800 -389.39182 -389.39182 -5.5770466 -1.4690844 -8.5939532 -6.6681022 -389.39182 0 384900 -389.39196 -389.39196 1.5088248 3.0624756 -0.80488261 2.2688814 -389.39196 0 385000 -389.39196 -389.39196 1.0431301 -0.076045114 1.1607269 2.0447086 -389.39196 0 385100 -389.39196 -389.39196 2.1767764 0.53405264 2.5608317 3.4354449 -389.39196 0 385200 -389.39196 -389.39196 0.096644601 0.1994248 0.12544765 -0.034938638 -389.39196 0 385300 -389.39196 -389.39196 0.0019576424 -0.0025056964 0.0029156638 0.0054629599 -389.39196 0 385326 -389.39196 -389.39196 0.0069775026 0.00034224983 0.017872976 0.0027172818 -389.39196 0 Loop time of 0.338436 on 1 procs for 562 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 = -389.391030708 -389.391963233 -389.391963233 Force two-norm initial, final = 0.292967 2.20905e-05 Force max component initial, final = 0.254269 2.16224e-05 Final line search alpha, max atom move = 1 2.16224e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28301 | 0.28301 | 0.28301 | 0.0 | 83.62 Neigh | 0.0085611 | 0.0085611 | 0.0085611 | 0.0 | 2.53 Comm | 0.011555 | 0.011555 | 0.011555 | 0.0 | 3.41 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.14 Other | | 0.03475 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 385326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385326 -389.40828 -389.40828 -176.24997 -228.68018 -24.30658 -275.76314 -389.40828 0 385400 -389.40994 -389.40994 -1.4334141 -6.3252851 2.1431714 -0.11812872 -389.40994 0 385500 -389.4101 -389.4101 0.39585454 1.2079753 0.1315773 -0.15198905 -389.4101 0 385600 -389.4101 -389.4101 0.019317349 0.037835723 -0.07087716 0.090993484 -389.4101 0 385700 -389.4101 -389.4101 0.16997045 0.067653179 0.093041265 0.3492169 -389.4101 0 385800 -389.4101 -389.4101 0.029632784 0.032407594 0.029337604 0.027153153 -389.4101 0 385900 -389.4101 -389.4101 0.00015272422 0.00013138946 0.00021860793 0.00010817527 -389.4101 0 386000 -389.4101 -389.4101 7.8341922e-07 9.0737809e-07 9.1646333e-07 5.2641626e-07 -389.4101 0 386100 -389.4101 -389.4101 1.4841815e-07 2.7073166e-07 9.2301582e-09 1.6529262e-07 -389.4101 0 386178 -389.4101 -389.4101 1.6200157e-09 2.5786326e-08 5.59926e-09 -2.6525539e-08 -389.4101 0 Loop time of 0.959771 on 1 procs for 852 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.408275907 -389.410099318 -389.410099318 Force two-norm initial, final = 0.442447 4.65045e-11 Force max component initial, final = 0.333687 3.21009e-11 Final line search alpha, max atom move = 1 3.21009e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78722 | 0.78722 | 0.78722 | 0.0 | 82.02 Neigh | 0.028319 | 0.028319 | 0.028319 | 0.0 | 2.95 Comm | 0.035936 | 0.035936 | 0.035936 | 0.0 | 3.74 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.08 Other | | 0.1074 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 386178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386178 -389.42963 -389.42963 -178.95369 -207.38163 -62.155601 -267.32384 -389.42963 0 386200 -389.43098 -389.43098 6.305703 -3.9732084 19.657073 3.2332441 -389.43098 0 386300 -389.43141 -389.43141 -0.11506581 -3.25814 1.1400237 1.7729189 -389.43141 0 386400 -389.43141 -389.43141 0.40152116 0.1017059 0.66993559 0.43292198 -389.43141 0 386500 -389.43141 -389.43141 1.0283318 1.2351684 0.59902299 1.2508041 -389.43141 0 386600 -389.43141 -389.43141 0.035344855 -0.55803218 -0.12948395 0.7935507 -389.43141 0 386700 -389.43141 -389.43141 -0.066687179 -0.17165223 0.068675513 -0.09708482 -389.43141 0 386800 -389.43141 -389.43141 -0.065615222 -0.032878532 -0.080899579 -0.083067555 -389.43141 0 386900 -389.43141 -389.43141 -0.0050335104 -0.0071919788 -0.025939715 0.018031163 -389.43141 0 386999 -389.43141 -389.43141 -3.9338109e-05 -6.6828308e-05 -0.00010816979 5.698377e-05 -389.43141 0 Loop time of 0.905021 on 1 procs for 821 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.429628608 -389.431414111 -389.431414111 Force two-norm initial, final = 0.425029 4.93592e-07 Force max component initial, final = 0.32333 1.30757e-07 Final line search alpha, max atom move = 1 1.30757e-07 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7608 | 0.7608 | 0.7608 | 0.0 | 84.06 Neigh | 0.011037 | 0.011037 | 0.011037 | 0.0 | 1.22 Comm | 0.018046 | 0.018046 | 0.018046 | 0.0 | 1.99 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.015993 | 0.015993 | 0.015993 | 0.0 | 1.77 Other | | 0.09901 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14509 ave 14509 max 14509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14509 Ave neighs/atom = 125.078 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 : 386999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386999 -389.44974 -389.44974 -154.02081 -146.49552 -51.478155 -264.08875 -389.44974 0 387000 -389.44977 -389.44977 37.622923 46.318684 110.0002 -43.450112 -389.44977 0 387100 -389.45168 -389.45168 2.513464 2.7680734 2.4028071 2.3695114 -389.45168 0 387200 -389.45169 -389.45169 0.9386705 1.0326224 1.9602501 -0.17686096 -389.45169 0 387300 -389.45169 -389.45169 -0.65780017 -0.64432462 -0.7596918 -0.5693841 -389.45169 0 387400 -389.45169 -389.45169 -0.4542647 0.019213436 -0.94222551 -0.43978202 -389.45169 0 387500 -389.45169 -389.45169 0.00027114586 -0.0093134047 0.01709008 -0.0069632375 -389.45169 0 387600 -389.45169 -389.45169 -0.05366996 -0.073082423 -0.06034016 -0.027587296 -389.45169 0 387700 -389.45169 -389.45169 -0.037536336 -0.018670456 -0.055044379 -0.038894174 -389.45169 0 387795 -389.45169 -389.45169 0.0072813007 0.0071288142 0.0076730951 0.0070419929 -389.45169 0 Loop time of 0.635325 on 1 procs for 796 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 = -389.449739244 -389.451686604 -389.451686604 Force two-norm initial, final = 0.378666 1.5283e-05 Force max component initial, final = 0.319282 9.27022e-06 Final line search alpha, max atom move = 1 9.27022e-06 Iterations, force evaluations = 796 1591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52925 | 0.52925 | 0.52925 | 0.0 | 83.30 Neigh | 0.022587 | 0.022587 | 0.022587 | 0.0 | 3.56 Comm | 0.01762 | 0.01762 | 0.01762 | 0.0 | 2.77 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.11 Other | | 0.06507 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14547 ave 14547 max 14547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14547 Ave neighs/atom = 125.405 Neighbor list builds = 65 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 : 387795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387795 -389.46861 -389.46861 -203.19841 -133.59784 -34.603824 -441.39357 -389.46861 0 387800 -389.46953 -389.46953 -135.96959 -258.97411 -420.53318 271.59853 -389.46953 0 387900 -389.47323 -389.47323 -4.4009791 -3.408031 -9.8380716 0.043165245 -389.47323 0 388000 -389.47337 -389.47337 1.6885696 2.2641674 1.199987 1.6015544 -389.47337 0 388100 -389.47338 -389.47338 -0.62523576 -1.0546132 -1.0930901 0.27199602 -389.47338 0 388200 -389.47338 -389.47338 0.036499353 0.028839383 0.0013909493 0.079267727 -389.47338 0 388300 -389.47338 -389.47338 0.006607309 0.013608032 -0.014271215 0.02048511 -389.47338 0 388400 -389.47338 -389.47338 0.0058733931 -0.0055727144 0.02578225 -0.002589356 -389.47338 0 388500 -389.47338 -389.47338 -0.054710871 -0.067439634 -0.056117277 -0.040575701 -389.47338 0 388600 -389.47338 -389.47338 0.0017032747 0.0013314654 0.001328699 0.0024496598 -389.47338 0 388646 -389.47338 -389.47338 -0.00086954658 -0.00094932438 -0.00080532353 -0.00085399184 -389.47338 0 Loop time of 1.20601 on 1 procs for 851 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 = -389.468607242 -389.473381024 -389.473381024 Force two-norm initial, final = 0.565382 1.8367e-06 Force max component initial, final = 0.533377 1.14589e-06 Final line search alpha, max atom move = 1 1.14589e-06 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95687 | 0.95687 | 0.95687 | 0.0 | 79.34 Neigh | 0.083218 | 0.083218 | 0.083218 | 0.0 | 6.90 Comm | 0.02156 | 0.02156 | 0.02156 | 0.0 | 1.79 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.07 Other | | 0.1434 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14601 ave 14601 max 14601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14601 Ave neighs/atom = 125.871 Neighbor list builds = 166 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 : 388646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388646 -389.49107 -389.49107 -166.62157 -84.390505 -17.125756 -398.34846 -389.49107 0 388700 -389.49313 -389.49313 -2.8348577 -4.1605302 -1.5410891 -2.8029537 -389.49313 0 388800 -389.49339 -389.49339 6.85879 5.8912589 8.1639007 6.5212105 -389.49339 0 388900 -389.49339 -389.49339 -0.3325931 -0.21253874 -0.46968174 -0.31555882 -389.49339 0 389000 -389.49339 -389.49339 -0.3416425 0.21788992 -1.0188282 -0.22398915 -389.49339 0 389100 -389.49339 -389.49339 -0.02759927 -0.044524207 -0.0082843778 -0.029989227 -389.49339 0 389200 -389.49339 -389.49339 -0.035116549 0.022263751 -0.089508741 -0.038104657 -389.49339 0 389300 -389.49339 -389.49339 -0.027630174 -0.044853558 -0.0094762586 -0.028560705 -389.49339 0 389387 -389.49339 -389.49339 -4.9630305e-07 -0.00012563414 -3.8693835e-05 0.00016283906 -389.49339 0 Loop time of 0.86737 on 1 procs for 741 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 = -389.491065113 -389.493389338 -389.493389338 Force two-norm initial, final = 0.497074 1.58408e-06 Force max component initial, final = 0.480968 4.05418e-07 Final line search alpha, max atom move = 1 4.05418e-07 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7462 | 0.7462 | 0.7462 | 0.0 | 86.03 Neigh | 0.023901 | 0.023901 | 0.023901 | 0.0 | 2.76 Comm | 0.032385 | 0.032385 | 0.032385 | 0.0 | 3.73 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.08 Other | | 0.06401 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 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 : 389387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389387 -389.50272 -389.50272 -82.465299 -38.052511 3.006816 -212.3502 -389.50272 0 389400 -389.50295 -389.50295 12.106996 73.632548 15.252014 -52.563575 -389.50295 0 389500 -389.50318 -389.50318 1.2419788 1.1463651 2.7703264 -0.19075501 -389.50318 0 389600 -389.50318 -389.50318 -0.21798212 -0.41571536 -0.39497115 0.15674015 -389.50318 0 389700 -389.50318 -389.50318 -0.0070611032 -0.27932289 0.40045682 -0.14231724 -389.50318 0 389800 -389.50318 -389.50318 -0.00097635248 0.0077949858 -0.023376793 0.012652749 -389.50318 0 389900 -389.50318 -389.50318 -0.00035354757 -0.0025361792 -0.00085401232 0.0023295488 -389.50318 0 389961 -389.50318 -389.50318 0.0032123662 0.002933356 -0.00048565375 0.0071893965 -389.50318 0 Loop time of 0.491339 on 1 procs for 574 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.502723057 -389.503178791 -389.503178791 Force two-norm initial, final = 0.262227 1.13358e-05 Force max component initial, final = 0.256277 8.67838e-06 Final line search alpha, max atom move = 1 8.67838e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40226 | 0.40226 | 0.40226 | 0.0 | 81.87 Neigh | 0.024077 | 0.024077 | 0.024077 | 0.0 | 4.90 Comm | 0.012801 | 0.012801 | 0.012801 | 0.0 | 2.61 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.11 Other | | 0.05157 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 Neighbor list builds = 71 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 : 389961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389961 -389.49911 -389.49911 -5.6561668 -7.5940415 23.909809 -33.284268 -389.49911 0 390000 -389.49914 -389.49914 3.1603865 2.6544617 4.6124519 2.2142459 -389.49914 0 390100 -389.49914 -389.49914 0.90306224 1.6527856 1.0581922 -0.001791086 -389.49914 0 390200 -389.49914 -389.49914 0.044745763 0.12825421 -0.31121985 0.31720293 -389.49914 0 390300 -389.49914 -389.49914 -0.049824205 -0.10929624 0.04716827 -0.087344641 -389.49914 0 390400 -389.49914 -389.49914 0.00011895151 -0.0019568867 0.0012947164 0.0010190248 -389.49914 0 390500 -389.49914 -389.49914 -1.3319121e-05 -8.9085194e-07 -2.036214e-05 -1.870437e-05 -389.49914 0 390600 -389.49914 -389.49914 6.6048437e-08 3.754543e-08 9.3598369e-08 6.7001512e-08 -389.49914 0 390700 -389.49914 -389.49914 -7.936377e-11 -2.3066223e-09 -4.257986e-10 2.4943296e-09 -389.49914 0 390746 -389.49914 -389.49914 1.4687602e-08 1.3724236e-08 4.6436108e-09 2.5694959e-08 -389.49914 0 Loop time of 0.953407 on 1 procs for 785 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 = -389.499106717 -389.49914023 -389.49914023 Force two-norm initial, final = 0.0541815 3.57145e-11 Force max component initial, final = 0.0401623 3.1006e-11 Final line search alpha, max atom move = 1 3.1006e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74127 | 0.74127 | 0.74127 | 0.0 | 77.75 Neigh | 0.019464 | 0.019464 | 0.019464 | 0.0 | 2.04 Comm | 0.055879 | 0.055879 | 0.055879 | 0.0 | 5.86 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.07 Other | | 0.1359 | | | 14.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 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 : 390746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390746 -389.48139 -389.48139 49.870564 5.2092716 28.021453 116.38097 -389.48139 0 390800 -389.48178 -389.48178 7.040925 13.974819 -0.80830568 7.9562618 -389.48178 0 390900 -389.48179 -389.48179 0.023504235 0.00086414847 0.11574835 -0.046099791 -389.48179 0 391000 -389.48179 -389.48179 0.045660762 0.053011141 0.055550245 0.028420899 -389.48179 0 391100 -389.48179 -389.48179 -2.669635e-05 1.0070135e-05 -3.5943235e-05 -5.421595e-05 -389.48179 0 391124 -389.48179 -389.48179 5.7674123e-05 5.4628701e-05 5.3891194e-05 6.4502474e-05 -389.48179 0 Loop time of 0.484371 on 1 procs for 378 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 = -389.481394778 -389.481789061 -389.481789061 Force two-norm initial, final = 0.155051 1.54589e-07 Force max component initial, final = 0.140429 7.78242e-08 Final line search alpha, max atom move = 1 7.78242e-08 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38875 | 0.38875 | 0.38875 | 0.0 | 80.26 Neigh | 0.022769 | 0.022769 | 0.022769 | 0.0 | 4.70 Comm | 0.021105 | 0.021105 | 0.021105 | 0.0 | 4.36 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.01 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.08 Other | | 0.05131 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14593 ave 14593 max 14593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14593 Ave neighs/atom = 125.802 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 : 391124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391124 -389.45446 -389.45446 59.597259 -14.182138 -19.709695 212.68361 -389.45446 0 391200 -389.45538 -389.45538 -0.70492726 -2.8967603 -0.53043291 1.3124115 -389.45538 0 391300 -389.45539 -389.45539 0.19587154 0.21835119 0.26378405 0.10547938 -389.45539 0 391400 -389.45539 -389.45539 0.61310114 -0.047775889 0.65722537 1.229854 -389.45539 0 391500 -389.45539 -389.45539 -0.025586093 -0.053295769 -0.011037306 -0.012425203 -389.45539 0 391600 -389.45539 -389.45539 7.383213e-05 -0.00023842243 -0.00038099227 0.00084091109 -389.45539 0 391631 -389.45539 -389.45539 0.01109485 0.0095700446 0.012325597 0.011388908 -389.45539 0 Loop time of 0.679533 on 1 procs for 507 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 = -389.454460614 -389.455390395 -389.455390395 Force two-norm initial, final = 0.269709 2.41312e-05 Force max component initial, final = 0.25666 1.48783e-05 Final line search alpha, max atom move = 1 1.48783e-05 Iterations, force evaluations = 507 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52512 | 0.52512 | 0.52512 | 0.0 | 77.28 Neigh | 0.051781 | 0.051781 | 0.051781 | 0.0 | 7.62 Comm | 0.02416 | 0.02416 | 0.02416 | 0.0 | 3.56 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.016101 | 0.016101 | 0.016101 | 0.0 | 2.37 Other | | 0.06228 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14600 ave 14600 max 14600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14600 Ave neighs/atom = 125.862 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 : 391631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391631 -389.42468 -389.42468 91.15224 22.910539 -41.637404 292.18358 -389.42468 0 391700 -389.42621 -389.42621 -4.7827539 -1.0516742 -10.653148 -2.6434394 -389.42621 0 391800 -389.42627 -389.42627 0.33453644 0.22470497 0.23467378 0.54423057 -389.42627 0 391900 -389.42627 -389.42627 0.44484464 0.21056679 0.8666468 0.25732032 -389.42627 0 392000 -389.42627 -389.42627 0.024300604 0.01793666 -0.0090148408 0.063979992 -389.42627 0 392100 -389.42627 -389.42627 -0.035968178 0.017616324 -0.085015754 -0.040505103 -389.42627 0 392200 -389.42627 -389.42627 -0.014517392 -0.014995703 -0.027993775 -0.00056269695 -389.42627 0 392300 -389.42627 -389.42627 -0.03036569 0.041147357 -0.15273708 0.020492652 -389.42627 0 392400 -389.42627 -389.42627 -0.0013251326 -0.0014033665 -0.00143116 -0.0011408714 -389.42627 0 392500 -389.42627 -389.42627 -6.9806178e-07 5.1093616e-06 -9.8774629e-06 2.6739159e-06 -389.42627 0 392600 -389.42627 -389.42627 1.5990112e-07 1.8083873e-07 1.7530854e-07 1.235561e-07 -389.42627 0 392603 -389.42627 -389.42627 4.7733621e-07 5.0028742e-07 4.7225868e-07 4.5946254e-07 -389.42627 0 Loop time of 1.25345 on 1 procs for 972 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.424681563 -389.426274395 -389.426274395 Force two-norm initial, final = 0.369551 1.00553e-09 Force max component initial, final = 0.35266 6.04062e-10 Final line search alpha, max atom move = 1 6.04062e-10 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98748 | 0.98748 | 0.98748 | 0.0 | 78.78 Neigh | 0.071602 | 0.071602 | 0.071602 | 0.0 | 5.71 Comm | 0.04871 | 0.04871 | 0.04871 | 0.0 | 3.89 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.013605 | 0.013605 | 0.013605 | 0.0 | 1.09 Other | | 0.1319 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14578 ave 14578 max 14578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14578 Ave neighs/atom = 125.672 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392603 -389.39838 -389.39838 161.21005 131.94255 -19.454945 371.14255 -389.39838 0 392700 -389.40075 -389.40075 4.6632984 26.039732 -8.9628396 -3.086997 -389.40075 0 392800 -389.40087 -389.40087 0.018514096 0.010097848 -0.033648391 0.07909283 -389.40087 0 392900 -389.40087 -389.40087 0.35000656 0.38839248 0.54075453 0.12087266 -389.40087 0 393000 -389.40087 -389.40087 0.00085021538 0.00018955638 -0.011742585 0.014103674 -389.40087 0 393097 -389.40087 -389.40087 0.0021888659 0.0022161061 0.0016581835 0.0026923082 -389.40087 0 Loop time of 0.407868 on 1 procs for 494 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.398375078 -389.400871756 -389.400871756 Force two-norm initial, final = 0.488637 4.9899e-06 Force max component initial, final = 0.448086 3.24959e-06 Final line search alpha, max atom move = 1 3.24959e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29573 | 0.29573 | 0.29573 | 0.0 | 72.51 Neigh | 0.063693 | 0.063693 | 0.063693 | 0.0 | 15.62 Comm | 0.012252 | 0.012252 | 0.012252 | 0.0 | 3.00 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.12 Other | | 0.03564 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14562 ave 14562 max 14562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14562 Ave neighs/atom = 125.534 Neighbor list builds = 95 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 : 393097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393097 -389.38149 -389.38149 214.16488 225.7432 4.0929428 412.65849 -389.38149 0 393100 -389.38165 -389.38165 115.03525 115.82487 109.65718 119.62368 -389.38165 0 393200 -389.38424 -389.38424 -18.465466 -9.6642118 -9.3099992 -36.422188 -389.38424 0 393300 -389.38438 -389.38438 0.13906536 -0.070543802 -0.37655091 0.86429079 -389.38438 0 393400 -389.38438 -389.38438 -0.035225237 0.030189358 0.10137932 -0.23724439 -389.38438 0 393500 -389.38438 -389.38438 0.070847564 0.090490189 0.034346501 0.087706001 -389.38438 0 393598 -389.38438 -389.38438 0.0227543 0.01794015 0.034865021 0.015457729 -389.38438 0 Loop time of 0.375964 on 1 procs for 501 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 = -389.38149077 -389.384377149 -389.384377149 Force two-norm initial, final = 0.579235 5.4268e-05 Force max component initial, final = 0.498435 4.2148e-05 Final line search alpha, max atom move = 1 4.2148e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2853 | 0.2853 | 0.2853 | 0.0 | 75.89 Neigh | 0.043226 | 0.043226 | 0.043226 | 0.0 | 11.50 Comm | 0.013446 | 0.013446 | 0.013446 | 0.0 | 3.58 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.12 Other | | 0.03348 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 122 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 : 393598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393598 -389.37335 -389.37335 144.21199 131.47482 -26.498173 327.65933 -389.37335 0 393600 -389.37344 -389.37344 -19.370898 -16.04784 -4.4701036 -37.59475 -389.37344 0 393700 -389.37485 -389.37485 -1.1520198 -25.089229 20.519142 1.1140276 -389.37485 0 393800 -389.37487 -389.37487 -0.3830677 0.023511943 -0.86311154 -0.3096035 -389.37487 0 393900 -389.37487 -389.37487 -0.13376178 -0.29069804 -0.11929253 0.008705248 -389.37487 0 394000 -389.37487 -389.37487 0.0037427694 0.1078537 0.456174 -0.55279939 -389.37487 0 394076 -389.37487 -389.37487 -0.029803427 -0.028478833 -0.018763888 -0.042167561 -389.37487 0 Loop time of 0.632798 on 1 procs for 478 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.373348991 -389.374871255 -389.374871255 Force two-norm initial, final = 0.436287 6.57969e-05 Force max component initial, final = 0.39598 5.09495e-05 Final line search alpha, max atom move = 1 5.09495e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49923 | 0.49923 | 0.49923 | 0.0 | 78.89 Neigh | 0.087476 | 0.087476 | 0.087476 | 0.0 | 13.82 Comm | 0.014982 | 0.014982 | 0.014982 | 0.0 | 2.37 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.06 Other | | 0.03063 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 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 : 394076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394076 -389.36716 -389.36716 127.7706 163.81362 -36.084438 255.58262 -389.36716 0 394100 -389.36791 -389.36791 -26.546347 21.639181 -71.662603 -29.615619 -389.36791 0 394200 -389.36808 -389.36808 -5.6700998 -3.9891156 -4.3264092 -8.6947747 -389.36808 0 394300 -389.36808 -389.36808 -0.85017451 -1.7754041 -0.17770401 -0.59741537 -389.36808 0 394400 -389.36808 -389.36808 0.028376621 0.025592246 0.026854453 0.032683165 -389.36808 0 394405 -389.36808 -389.36808 -0.01033416 -0.024522842 0.0056589201 -0.012138559 -389.36808 0 Loop time of 0.455299 on 1 procs for 329 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 = -389.36716364 -389.368080541 -389.368080541 Force two-norm initial, final = 0.376486 3.55424e-05 Force max component initial, final = 0.308972 2.96481e-05 Final line search alpha, max atom move = 1 2.96481e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32898 | 0.32898 | 0.32898 | 0.0 | 72.26 Neigh | 0.038153 | 0.038153 | 0.038153 | 0.0 | 8.38 Comm | 0.023677 | 0.023677 | 0.023677 | 0.0 | 5.20 Output | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.01 Modify | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.07 Other | | 0.06411 | | | 14.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 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 : 394405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394405 -389.3646 -389.3646 166.83595 281.41667 -25.605842 244.69703 -389.3646 0 394500 -389.3655 -389.3655 3.3523682 -0.84522765 7.2390241 3.6633081 -389.3655 0 394600 -389.36551 -389.36551 -0.20702033 -0.26790405 -0.96594752 0.61279058 -389.36551 0 394700 -389.36551 -389.36551 -0.0065346852 0.012838175 -0.01695908 -0.01548315 -389.36551 0 394800 -389.36551 -389.36551 9.5274854e-05 0.0011442576 -0.0015236303 0.00066519727 -389.36551 0 394844 -389.36551 -389.36551 8.6903199e-08 8.2811503e-07 -2.6282852e-07 -3.0457691e-07 -389.36551 0 Loop time of 0.594585 on 1 procs for 439 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364600854 -389.365507052 -389.365507052 Force two-norm initial, final = 0.457402 1.42956e-08 Force max component initial, final = 0.340284 3.09019e-09 Final line search alpha, max atom move = 1 3.09019e-09 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48595 | 0.48595 | 0.48595 | 0.0 | 81.73 Neigh | 0.028273 | 0.028273 | 0.028273 | 0.0 | 4.76 Comm | 0.0099406 | 0.0099406 | 0.0099406 | 0.0 | 1.67 Output | 0.0097711 | 0.0097711 | 0.0097711 | 0.0 | 1.64 Modify | 0.0093191 | 0.0093191 | 0.0093191 | 0.0 | 1.57 Other | | 0.05133 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 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 : 394844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394844 -389.36766 -389.36766 164.38336 272.55918 -14.276504 234.86739 -389.36766 0 394900 -389.36837 -389.36837 3.1488157 3.2542756 3.1665635 3.0256081 -389.36837 0 395000 -389.3684 -389.3684 -0.063036062 -0.14364281 -0.030584161 -0.01488121 -389.3684 0 395096 -389.3684 -389.3684 -0.00060784927 0.00093684648 -0.0022130388 -0.00054735546 -389.3684 0 Loop time of 0.165903 on 1 procs for 252 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 = -389.367657929 -389.368403639 -389.368403639 Force two-norm initial, final = 0.439351 1.22682e-05 Force max component initial, final = 0.32967 2.67821e-06 Final line search alpha, max atom move = 1 2.67821e-06 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1325 | 0.1325 | 0.1325 | 0.0 | 79.87 Neigh | 0.010588 | 0.010588 | 0.010588 | 0.0 | 6.38 Comm | 0.0063901 | 0.0063901 | 0.0063901 | 0.0 | 3.85 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.12 Other | | 0.01619 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 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 : 395096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395096 -389.3715 -389.3715 69.854397 44.262136 -9.0383183 174.33937 -389.3715 0 395100 -389.37153 -389.37153 -24.769755 -52.771386 -80.080373 58.542493 -389.37153 0 395200 -389.3718 -389.3718 5.5191107 4.6993452 6.6366795 5.2213074 -389.3718 0 395300 -389.3718 -389.3718 -0.026777851 0.10690218 -0.35183976 0.16460403 -389.3718 0 395400 -389.3718 -389.3718 -0.0038212641 0.0013354755 -0.00092508568 -0.011874182 -389.3718 0 395494 -389.3718 -389.3718 0.0047535567 0.011103966 -0.0021886975 0.0053454013 -389.3718 0 Loop time of 0.327306 on 1 procs for 398 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 = -389.371497545 -389.371800882 -389.371800882 Force two-norm initial, final = 0.219685 1.54186e-05 Force max component initial, final = 0.21093 1.34369e-05 Final line search alpha, max atom move = 1 1.34369e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25119 | 0.25119 | 0.25119 | 0.0 | 76.75 Neigh | 0.013491 | 0.013491 | 0.013491 | 0.0 | 4.12 Comm | 0.0088625 | 0.0088625 | 0.0088625 | 0.0 | 2.71 Output | 0.015702 | 0.015702 | 0.015702 | 0.0 | 4.80 Modify | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.10 Other | | 0.03774 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 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 : 395494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395494 -389.37186 -389.37186 69.524092 23.163255 1.0671993 184.34182 -389.37186 0 395500 -389.37199 -389.37199 -74.490407 -89.091598 -94.627987 -39.751635 -389.37199 0 395600 -389.37218 -389.37218 -2.155684 4.4637439 -9.957135 -0.97366093 -389.37218 0 395700 -389.37218 -389.37218 0.16851792 0.22715655 0.04407491 0.23432232 -389.37218 0 395800 -389.37218 -389.37218 0.039145723 -0.043819572 -0.091658282 0.25291502 -389.37218 0 395900 -389.37218 -389.37218 0.00070494334 0.022582564 -0.038533916 0.018066182 -389.37218 0 396000 -389.37218 -389.37218 0.0033467452 0.0033072071 -0.00063211166 0.0073651401 -389.37218 0 396100 -389.37218 -389.37218 -0.018369033 -0.010362879 -0.017576247 -0.027167973 -389.37218 0 396200 -389.37218 -389.37218 0.001712114 -0.0050222071 0.011779591 -0.001621042 -389.37218 0 396300 -389.37218 -389.37218 -4.034038e-07 -4.3844693e-06 3.0731663e-07 2.8669413e-06 -389.37218 0 396307 -389.37218 -389.37218 -4.0534279e-06 -9.2947379e-07 -2.0263769e-06 -9.2044329e-06 -389.37218 0 Loop time of 0.750657 on 1 procs for 813 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 = -389.371859011 -389.372183153 -389.372183153 Force two-norm initial, final = 0.225968 1.1564e-08 Force max component initial, final = 0.223066 1.11359e-08 Final line search alpha, max atom move = 1 1.11359e-08 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59162 | 0.59162 | 0.59162 | 0.0 | 78.81 Neigh | 0.048039 | 0.048039 | 0.048039 | 0.0 | 6.40 Comm | 0.045226 | 0.045226 | 0.045226 | 0.0 | 6.02 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.09 Other | | 0.06494 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 396307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396307 -389.36959 -389.36959 84.544568 35.750625 13.097129 204.78595 -389.36959 0 396400 -389.36998 -389.36998 -0.46233293 -0.2385541 -1.1169875 -0.031457161 -389.36998 0 396500 -389.36999 -389.36999 -0.038764203 -0.076442822 -0.018426565 -0.021423223 -389.36999 0 396600 -389.36999 -389.36999 0.049220083 0.055381193 0.053251065 0.03902799 -389.36999 0 396667 -389.36999 -389.36999 -0.016320956 -0.024049497 -0.019601633 -0.0053117367 -389.36999 0 Loop time of 0.366885 on 1 procs for 360 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.369585935 -389.369992515 -389.369992515 Force two-norm initial, final = 0.253116 3.81503e-05 Force max component initial, final = 0.247847 2.91149e-05 Final line search alpha, max atom move = 1 2.91149e-05 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28019 | 0.28019 | 0.28019 | 0.0 | 76.37 Neigh | 0.024846 | 0.024846 | 0.024846 | 0.0 | 6.77 Comm | 0.00932 | 0.00932 | 0.00932 | 0.0 | 2.54 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.01 Modify | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.08 Other | | 0.05218 | | | 14.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14475 ave 14475 max 14475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14475 Ave neighs/atom = 124.784 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 : 396667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396667 -389.36632 -389.36632 35.431068 -75.569289 24.158714 157.70378 -389.36632 0 396700 -389.36649 -389.36649 -3.6161918 -2.9167021 -5.8216941 -2.1101791 -389.36649 0 396800 -389.36654 -389.36654 -0.36223684 -0.011528125 -0.92909683 -0.14608557 -389.36654 0 396900 -389.36654 -389.36654 0.0019272263 0.0084786429 0.020856108 -0.023553071 -389.36654 0 396994 -389.36654 -389.36654 0.027652979 0.029236251 0.030280957 0.023441729 -389.36654 0 Loop time of 0.453137 on 1 procs for 327 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 = -389.366318237 -389.366541547 -389.366541547 Force two-norm initial, final = 0.214723 5.86005e-05 Force max component initial, final = 0.190906 3.66619e-05 Final line search alpha, max atom move = 1 3.66619e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32801 | 0.32801 | 0.32801 | 0.0 | 72.39 Neigh | 0.046937 | 0.046937 | 0.046937 | 0.0 | 10.36 Comm | 0.023791 | 0.023791 | 0.023791 | 0.0 | 5.25 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.07 Other | | 0.05403 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 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 : 396994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396994 -389.36633 -389.36633 -66.59189 -250.01009 35.07977 15.154648 -389.36633 0 397000 -389.36652 -389.36652 -47.98514 -33.816654 -42.770207 -67.36856 -389.36652 0 397100 -389.36653 -389.36653 -0.00013315871 -0.002080126 0.0024283958 -0.00074774598 -389.36653 0 397200 -389.36653 -389.36653 -1.0164216e-05 -5.2855543e-06 -1.3284421e-05 -1.1922672e-05 -389.36653 0 397300 -389.36653 -389.36653 6.7475397e-08 1.666617e-07 5.1185613e-08 -1.542112e-08 -389.36653 0 397325 -389.36653 -389.36653 1.1646887e-08 1.0520084e-08 -1.6303233e-08 4.0723811e-08 -389.36653 0 Loop time of 0.431413 on 1 procs for 331 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.366328008 -389.366530112 -389.366530112 Force two-norm initial, final = 0.308587 8.61135e-11 Force max component initial, final = 0.302681 4.92935e-11 Final line search alpha, max atom move = 1 4.92935e-11 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37997 | 0.37997 | 0.37997 | 0.0 | 88.08 Neigh | 0.0037065 | 0.0037065 | 0.0037065 | 0.0 | 0.86 Comm | 0.0078988 | 0.0078988 | 0.0078988 | 0.0 | 1.83 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.09 Other | | 0.03935 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 397325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397325 -389.37139 -389.37139 -80.804048 -207.31389 52.562385 -87.660637 -389.37139 0 397400 -389.37173 -389.37173 -0.24733276 0.053344626 -0.59200933 -0.20333356 -389.37173 0 397500 -389.37173 -389.37173 -0.011247325 -0.0055658429 0.026266166 -0.054442298 -389.37173 0 397600 -389.37173 -389.37173 -0.010775906 -0.0024219099 -0.010677884 -0.019227923 -389.37173 0 397613 -389.37173 -389.37173 0.0064151219 0.0083569735 -0.00033925634 0.011227649 -389.37173 0 Loop time of 0.214528 on 1 procs for 288 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 = -389.371392014 -389.371729402 -389.371729402 Force two-norm initial, final = 0.283499 1.88985e-05 Force max component initial, final = 0.250963 1.35907e-05 Final line search alpha, max atom move = 1 1.35907e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17613 | 0.17613 | 0.17613 | 0.0 | 82.10 Neigh | 0.0068314 | 0.0068314 | 0.0068314 | 0.0 | 3.18 Comm | 0.0076416 | 0.0076416 | 0.0076416 | 0.0 | 3.56 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.03 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.17 Other | | 0.02349 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 397613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397613 -389.37937 -389.37937 -57.839234 -104.1647 74.035572 -143.38857 -389.37937 0 397700 -389.37978 -389.37978 -9.8421197 -10.855271 -8.9767663 -9.6943215 -389.37978 0 397800 -389.37978 -389.37978 -0.17714268 -0.27574636 -0.25245278 -0.0032289124 -389.37978 0 397900 -389.37978 -389.37978 -0.23317649 -0.23832658 -0.38480932 -0.076393554 -389.37978 0 398000 -389.37978 -389.37978 0.013724178 0.016408774 0.011431469 0.013332291 -389.37978 0 398100 -389.37978 -389.37978 4.037694e-05 0.0005728395 8.1920718e-05 -0.0005336294 -389.37978 0 398105 -389.37978 -389.37978 -0.012132867 -0.010395626 -0.012495901 -0.013507074 -389.37978 0 Loop time of 0.531562 on 1 procs for 492 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 = -389.379372794 -389.37978137 -389.37978137 Force two-norm initial, final = 0.236756 2.55922e-05 Force max component initial, final = 0.173552 1.63499e-05 Final line search alpha, max atom move = 1 1.63499e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46385 | 0.46385 | 0.46385 | 0.0 | 87.26 Neigh | 0.015884 | 0.015884 | 0.015884 | 0.0 | 2.99 Comm | 0.012461 | 0.012461 | 0.012461 | 0.0 | 2.34 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.10 Other | | 0.03873 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 398105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398105 -389.38883 -389.38883 -78.00584 -118.6112 72.095672 -187.50199 -389.38883 0 398200 -389.38951 -389.38951 -1.8011732 -1.432732 -1.9711241 -1.9996635 -389.38951 0 398300 -389.38952 -389.38952 0.19638599 -0.10997361 0.14197214 0.55715944 -389.38952 0 398400 -389.38952 -389.38952 -0.065950543 -0.0039252833 0.079949936 -0.27387628 -389.38952 0 398500 -389.38952 -389.38952 -0.00018125489 -0.0056087872 -0.010002717 0.015067739 -389.38952 0 398540 -389.38952 -389.38952 0.0010322781 0.00052404001 -0.00076513821 0.0033379326 -389.38952 0 Loop time of 0.621428 on 1 procs for 435 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 = -389.388834689 -389.389517451 -389.389517451 Force two-norm initial, final = 0.287201 4.58692e-06 Force max component initial, final = 0.226914 4.04002e-06 Final line search alpha, max atom move = 1 4.04002e-06 Iterations, force evaluations = 435 869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46944 | 0.46944 | 0.46944 | 0.0 | 75.54 Neigh | 0.033812 | 0.033812 | 0.033812 | 0.0 | 5.44 Comm | 0.039217 | 0.039217 | 0.039217 | 0.0 | 6.31 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.08 Other | | 0.0784 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 398540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398540 -389.40346 -389.40346 -126.45045 -198.87189 46.403761 -226.88322 -389.40346 0 398600 -389.40456 -389.40456 -14.809843 -16.105545 -12.945832 -15.378153 -389.40456 0 398700 -389.40462 -389.40462 -1.6022978 -0.90947789 -2.4466336 -1.450782 -389.40462 0 398800 -389.40462 -389.40462 -0.1536499 0.091522118 0.079967698 -0.63243952 -389.40462 0 398900 -389.40462 -389.40462 -0.31547939 0.72941321 0.14542323 -1.8212746 -389.40462 0 399000 -389.40462 -389.40462 -0.0080949886 -4.1780607e-05 -0.015334656 -0.0089085296 -389.40462 0 399061 -389.40462 -389.40462 0.018125532 0.036025668 0.0098225819 0.0085283448 -389.40462 0 Loop time of 0.404435 on 1 procs for 521 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.403458157 -389.404622644 -389.404622644 Force two-norm initial, final = 0.375391 4.67417e-05 Force max component initial, final = 0.274515 4.35814e-05 Final line search alpha, max atom move = 1 4.35814e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32701 | 0.32701 | 0.32701 | 0.0 | 80.86 Neigh | 0.02841 | 0.02841 | 0.02841 | 0.0 | 7.02 Comm | 0.012753 | 0.012753 | 0.012753 | 0.0 | 3.15 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.12 Other | | 0.0357 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 399061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399061 -389.42386 -389.42386 -104.75386 -142.02017 33.56739 -205.8088 -389.42386 0 399100 -389.42472 -389.42472 24.887274 37.53499 53.264349 -16.137518 -389.42472 0 399200 -389.42491 -389.42491 -12.408563 -9.5459226 -14.784385 -12.895381 -389.42491 0 399300 -389.42491 -389.42491 0.048218351 -0.11422339 0.12564588 0.13323256 -389.42491 0 399400 -389.42491 -389.42491 0.27723405 0.24829843 0.39732717 0.18607655 -389.42491 0 399500 -389.42491 -389.42491 0.011376088 0.0061373031 0.020027185 0.0079637758 -389.42491 0 399600 -389.42491 -389.42491 0.056314052 0.045795353 0.068621985 0.05452482 -389.42491 0 399700 -389.42491 -389.42491 0.0026075683 -0.00011596119 0.006873841 0.0010648251 -389.42491 0 399778 -389.42491 -389.42491 -0.0017794283 -0.0019575645 -0.0019275851 -0.0014531351 -389.42491 0 Loop time of 0.741432 on 1 procs for 717 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 = -389.423857679 -389.424907856 -389.424907856 Force two-norm initial, final = 0.31194 4.58168e-06 Force max component initial, final = 0.248934 2.36719e-06 Final line search alpha, max atom move = 1 2.36719e-06 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60696 | 0.60696 | 0.60696 | 0.0 | 81.86 Neigh | 0.026824 | 0.026824 | 0.026824 | 0.0 | 3.62 Comm | 0.016484 | 0.016484 | 0.016484 | 0.0 | 2.22 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.08 Other | | 0.09044 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 399778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399778 -389.44471 -389.44471 -91.843894 -98.928906 -2.9091891 -173.69359 -389.44471 0 399800 -389.44536 -389.44536 3.0882473 0.35438886 6.9026417 2.0077114 -389.44536 0 399900 -389.44554 -389.44554 -0.40464107 -1.003708 -0.60683513 0.39661996 -389.44554 0 400000 -389.44554 -389.44554 -0.020791932 -0.084688094 -0.0069728409 0.029285139 -389.44554 0 400100 -389.44554 -389.44554 4.2247208e-05 0.00049339993 -0.00053014035 0.00016348204 -389.44554 0 400200 -389.44554 -389.44554 9.7975328e-07 2.1088794e-06 -1.9051238e-06 2.7355043e-06 -389.44554 0 400300 -389.44554 -389.44554 1.8240952e-09 1.7446797e-08 8.546625e-09 -2.0521137e-08 -389.44554 0 400348 -389.44554 -389.44554 6.4020433e-09 5.7019914e-09 4.133871e-09 9.3702675e-09 -389.44554 0 Loop time of 0.655542 on 1 procs for 570 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 = -389.444714485 -389.445543238 -389.445543238 Force two-norm initial, final = 0.248885 1.45273e-11 Force max component initial, final = 0.210027 1.1332e-11 Final line search alpha, max atom move = 1 1.1332e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52095 | 0.52095 | 0.52095 | 0.0 | 79.47 Neigh | 0.034618 | 0.034618 | 0.034618 | 0.0 | 5.28 Comm | 0.014027 | 0.014027 | 0.014027 | 0.0 | 2.14 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.08 Other | | 0.08529 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 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 : 400348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400348 -389.46118 -389.46118 -116.599 -96.803535 -26.820797 -226.17266 -389.46118 0 400400 -389.4624 -389.4624 -0.34191145 3.1605368 -2.2463094 -1.9399617 -389.4624 0 400500 -389.46268 -389.46268 -0.47170359 -0.93967105 0.086021724 -0.56146143 -389.46268 0 400600 -389.46268 -389.46268 0.29602796 0.24779006 0.4537501 0.18654372 -389.46268 0 400700 -389.46268 -389.46268 0.0019496373 0.00053857654 0.0037846309 0.0015257045 -389.46268 0 400734 -389.46268 -389.46268 -0.0010284387 -0.0051173406 0.0026544569 -0.00062243244 -389.46268 0 Loop time of 0.284665 on 1 procs for 386 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 = -389.461177681 -389.462677738 -389.462677738 Force two-norm initial, final = 0.304451 7.04019e-06 Force max component initial, final = 0.273413 6.18216e-06 Final line search alpha, max atom move = 1 6.18216e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21816 | 0.21816 | 0.21816 | 0.0 | 76.64 Neigh | 0.026374 | 0.026374 | 0.026374 | 0.0 | 9.26 Comm | 0.010564 | 0.010564 | 0.010564 | 0.0 | 3.71 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.14 Other | | 0.02908 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14517 ave 14517 max 14517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14517 Ave neighs/atom = 125.147 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 : 400734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400734 -389.47514 -389.47514 -158.7434 -94.377374 -17.538115 -364.31472 -389.47514 0 400800 -389.47805 -389.47805 -3.8054001 -6.9596041 2.725108 -7.1817043 -389.47805 0 400900 -389.47835 -389.47835 -62.378129 -62.226837 -65.919491 -58.98806 -389.47835 0 401000 -389.47839 -389.47839 0.15361802 0.15661212 0.15053224 0.1537097 -389.47839 0 401100 -389.47839 -389.47839 0.07960085 0.10701049 0.020441797 0.11135026 -389.47839 0 401189 -389.47839 -389.47839 0.000385341 0.00018005968 0.00016935769 0.00080660562 -389.47839 0 Loop time of 0.36591 on 1 procs for 455 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 = -389.475137711 -389.478393629 -389.478393629 Force two-norm initial, final = 0.459006 1.70448e-06 Force max component initial, final = 0.440191 9.75264e-07 Final line search alpha, max atom move = 1 9.75264e-07 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28104 | 0.28104 | 0.28104 | 0.0 | 76.81 Neigh | 0.041207 | 0.041207 | 0.041207 | 0.0 | 11.26 Comm | 0.012585 | 0.012585 | 0.012585 | 0.0 | 3.44 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.11 Other | | 0.03063 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14615 ave 14615 max 14615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14615 Ave neighs/atom = 125.991 Neighbor list builds = 130 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 : 401189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401189 -389.48719 -389.48719 -99.694072 -47.834238 -0.37818446 -250.86979 -389.48719 0 401200 -389.4875 -389.4875 -11.561626 -16.238803 -16.740536 -1.705539 -389.4875 0 401300 -389.488 -389.488 24.880233 21.879957 34.427537 18.333206 -389.488 0 401400 -389.48801 -389.48801 0.68533477 0.6969165 0.71671273 0.64237507 -389.48801 0 401500 -389.48801 -389.48801 -0.0051807583 0.079866301 -0.16631905 0.070910478 -389.48801 0 401600 -389.48801 -389.48801 0.00015049081 0.00019518358 8.0157731e-05 0.00017613111 -389.48801 0 401700 -389.48801 -389.48801 2.8101399e-06 3.7146625e-06 2.2758476e-06 2.4399098e-06 -389.48801 0 401706 -389.48801 -389.48801 1.2473892e-05 1.3177736e-05 1.0897151e-05 1.3346789e-05 -389.48801 0 Loop time of 0.701149 on 1 procs for 517 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 = -389.487190269 -389.488009336 -389.488009336 Force two-norm initial, final = 0.310029 2.64428e-08 Force max component initial, final = 0.3029 1.612e-08 Final line search alpha, max atom move = 1 1.612e-08 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54628 | 0.54628 | 0.54628 | 0.0 | 77.91 Neigh | 0.063409 | 0.063409 | 0.063409 | 0.0 | 9.04 Comm | 0.012831 | 0.012831 | 0.012831 | 0.0 | 1.83 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.07 Other | | 0.078 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 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 : 401706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401706 -389.48601 -389.48601 -16.646655 -7.9500175 20.322506 -62.312455 -389.48601 0 401800 -389.48607 -389.48607 -0.9390345 -1.414511 -0.70042371 -0.70216874 -389.48607 0 401900 -389.48607 -389.48607 -0.3563696 -0.69034742 -0.22888684 -0.14987455 -389.48607 0 402000 -389.48607 -389.48607 -0.010410228 -0.024826093 0.015062226 -0.021466816 -389.48607 0 402100 -389.48607 -389.48607 0.0012849245 0.002329136 0.00022842362 0.0012972138 -389.48607 0 402174 -389.48607 -389.48607 1.9121309e-07 -4.9423801e-07 5.701339e-06 -4.6334617e-06 -389.48607 0 Loop time of 0.553855 on 1 procs for 468 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.486014289 -389.486072394 -389.486072394 Force two-norm initial, final = 0.083083 1.00118e-08 Force max component initial, final = 0.0752138 6.8811e-09 Final line search alpha, max atom move = 1 6.8811e-09 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45308 | 0.45308 | 0.45308 | 0.0 | 81.80 Neigh | 0.0061748 | 0.0061748 | 0.0061748 | 0.0 | 1.11 Comm | 0.024852 | 0.024852 | 0.024852 | 0.0 | 4.49 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.08 Other | | 0.06926 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 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 : 402174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402174 -389.47174 -389.47174 57.338434 25.682348 42.328228 104.00473 -389.47174 0 402200 -389.47216 -389.47216 28.506981 33.478289 26.286218 25.756437 -389.47216 0 402300 -389.47221 -389.47221 -0.16636409 -0.22754127 -0.15587736 -0.11567363 -389.47221 0 402400 -389.47221 -389.47221 -0.1881372 -0.1873913 -0.18765944 -0.18936086 -389.47221 0 402492 -389.47221 -389.47221 -0.0002353464 0.001099159 -0.0024971019 0.00069190367 -389.47221 0 Loop time of 0.413267 on 1 procs for 318 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 = -389.47174229 -389.472207355 -389.472207355 Force two-norm initial, final = 0.151498 7.60127e-06 Force max component initial, final = 0.125534 3.01447e-06 Final line search alpha, max atom move = 1 3.01447e-06 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28156 | 0.28156 | 0.28156 | 0.0 | 68.13 Neigh | 0.062615 | 0.062615 | 0.062615 | 0.0 | 15.15 Comm | 0.023446 | 0.023446 | 0.023446 | 0.0 | 5.67 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.06 Other | | 0.04533 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14607 ave 14607 max 14607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14607 Ave neighs/atom = 125.922 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 : 402492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402492 -389.448 -389.448 122.822 67.111425 63.83719 237.51737 -389.448 0 402500 -389.44878 -389.44878 32.777493 33.775689 33.485248 31.071543 -389.44878 0 402600 -389.44939 -389.44939 -10.524571 -16.582479 -14.58372 -0.4075153 -389.44939 0 402700 -389.4494 -389.4494 -0.071665383 -0.091854346 -0.032103513 -0.091038289 -389.4494 0 402800 -389.4494 -389.4494 -0.53571247 -0.57355043 -0.49011648 -0.54347049 -389.4494 0 402887 -389.4494 -389.4494 0.0054333733 0.018108343 -0.010263354 0.0084551318 -389.4494 0 Loop time of 0.535901 on 1 procs for 395 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.448002245 -389.44940308 -389.44940308 Force two-norm initial, final = 0.321226 4.58677e-05 Force max component initial, final = 0.286725 2.18691e-05 Final line search alpha, max atom move = 1 2.18691e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44119 | 0.44119 | 0.44119 | 0.0 | 82.33 Neigh | 0.044539 | 0.044539 | 0.044539 | 0.0 | 8.31 Comm | 0.009681 | 0.009681 | 0.009681 | 0.0 | 1.81 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.06 Other | | 0.04007 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14567 ave 14567 max 14567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14567 Ave neighs/atom = 125.578 Neighbor list builds = 94 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 : 402887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402887 -389.42061 -389.42061 162.98038 109.16875 57.743574 322.02881 -389.42061 0 402900 -389.42206 -389.42206 13.222619 9.0818229 5.0565846 25.52945 -389.42206 0 403000 -389.42291 -389.42291 -0.13210507 -1.9786019 6.5049293 -4.9226426 -389.42291 0 403100 -389.42294 -389.42294 -0.0034890223 0.024143102 0.002577109 -0.037187278 -389.42294 0 403200 -389.42294 -389.42294 0.24773677 0.45927837 0.14119737 0.14273457 -389.42294 0 403300 -389.42294 -389.42294 0.038672826 0.033318455 0.054646431 0.028053592 -389.42294 0 403342 -389.42294 -389.42294 0.0075652143 0.0081062284 0.0072331505 0.0073562639 -389.42294 0 Loop time of 0.636075 on 1 procs for 455 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 = -389.420609071 -389.422939635 -389.422939635 Force two-norm initial, final = 0.430557 1.74903e-05 Force max component initial, final = 0.388865 9.79402e-06 Final line search alpha, max atom move = 1 9.79402e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48709 | 0.48709 | 0.48709 | 0.0 | 76.58 Neigh | 0.090579 | 0.090579 | 0.090579 | 0.0 | 14.24 Comm | 0.012529 | 0.012529 | 0.012529 | 0.0 | 1.97 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.07 Other | | 0.04539 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14540 ave 14540 max 14540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14540 Ave neighs/atom = 125.345 Neighbor list builds = 131 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 : 403342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403342 -389.39682 -389.39682 176.73885 160.52019 20.865612 348.83076 -389.39682 0 403400 -389.39903 -389.39903 1.9159532 -0.38310395 -1.7198833 7.8508469 -389.39903 0 403500 -389.39937 -389.39937 0.79621408 0.71205113 0.81227993 0.86431119 -389.39937 0 403600 -389.39937 -389.39937 0.02430925 -0.0082220778 0.003473125 0.077676704 -389.39937 0 403700 -389.39937 -389.39937 0.010036062 0.21317236 -0.10872606 -0.074338106 -389.39937 0 403800 -389.39937 -389.39937 0.035034942 0.030558294 0.039122079 0.035424454 -389.39937 0 403864 -389.39937 -389.39937 0.0030319545 -0.0053086621 0.019948439 -0.005543913 -389.39937 0 Loop time of 0.687218 on 1 procs for 522 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396820602 -389.399374931 -389.399374931 Force two-norm initial, final = 0.477535 2.61118e-05 Force max component initial, final = 0.421421 2.4117e-05 Final line search alpha, max atom move = 1 2.4117e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51584 | 0.51584 | 0.51584 | 0.0 | 75.06 Neigh | 0.034048 | 0.034048 | 0.034048 | 0.0 | 4.95 Comm | 0.028727 | 0.028727 | 0.028727 | 0.0 | 4.18 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.07 Other | | 0.108 | | | 15.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14496 ave 14496 max 14496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14496 Ave neighs/atom = 124.966 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 : 403864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403864 -389.39505 -389.39505 193.95472 133.30457 113.75064 334.80895 -389.39505 0 403900 -389.39624 -389.39624 -50.817227 -19.396063 -84.281003 -48.774616 -389.39624 0 404000 -389.39654 -389.39654 -0.75888375 -2.4135793 0.82847118 -0.69154315 -389.39654 0 404100 -389.39654 -389.39654 -0.84215787 -1.1405695 -1.4027426 0.016838494 -389.39654 0 404200 -389.39654 -389.39654 -0.50743278 -0.91597616 0.016513249 -0.62283543 -389.39654 0 404300 -389.39654 -389.39654 -0.0091490083 -0.0047276688 0.0039055804 -0.026624936 -389.39654 0 404400 -389.39654 -389.39654 -0.0026831251 -0.034463013 -0.00360296 0.030016598 -389.39654 0 404500 -389.39654 -389.39654 -0.03545631 -0.050062837 -0.038693577 -0.017612516 -389.39654 0 404533 -389.39654 -389.39654 0.010894066 0.011574366 0.012534663 0.0085731686 -389.39654 0 Loop time of 0.857401 on 1 procs for 669 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 = -389.395052801 -389.39654058 -389.39654058 Force two-norm initial, final = 0.463161 2.81326e-05 Force max component initial, final = 0.40468 1.51579e-05 Final line search alpha, max atom move = 1 1.51579e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64578 | 0.64578 | 0.64578 | 0.0 | 75.32 Neigh | 0.052508 | 0.052508 | 0.052508 | 0.0 | 6.12 Comm | 0.015002 | 0.015002 | 0.015002 | 0.0 | 1.75 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.07 Other | | 0.1434 | | | 16.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14504 ave 14504 max 14504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14504 Ave neighs/atom = 125.034 Neighbor list builds = 54 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404533 -389.3792 -389.3792 117.42842 154.06756 -9.5139769 207.73168 -389.3792 0 404600 -389.38023 -389.38023 -23.358144 -29.216103 -22.223185 -18.635146 -389.38023 0 404700 -389.38026 -389.38026 -0.20247387 -0.18485892 -0.27810455 -0.14445815 -389.38026 0 404800 -389.38026 -389.38026 0.0016865931 0.0057110395 -0.0043199428 0.0036686827 -389.38026 0 404806 -389.38026 -389.38026 0.0050546032 -0.0065113245 0.018624541 0.0030505932 -389.38026 0 Loop time of 0.313226 on 1 procs for 273 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.379200013 -389.380255849 -389.380255849 Force two-norm initial, final = 0.325118 2.44839e-05 Force max component initial, final = 0.251183 2.25292e-05 Final line search alpha, max atom move = 1 2.25292e-05 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25221 | 0.25221 | 0.25221 | 0.0 | 80.52 Neigh | 0.0087156 | 0.0087156 | 0.0087156 | 0.0 | 2.78 Comm | 0.0061486 | 0.0061486 | 0.0061486 | 0.0 | 1.96 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.08 Other | | 0.04584 | | | 14.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 404806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404806 -389.36471 -389.36471 17.639393 16.210869 -96.204004 132.91132 -389.36471 0 404900 -389.36518 -389.36518 -0.86877791 1.3474903 0.59492169 -4.5487458 -389.36518 0 405000 -389.36518 -389.36518 0.33962114 0.38143698 0.32330935 0.3141171 -389.36518 0 405100 -389.36518 -389.36518 0.0020626723 0.0056742655 -0.008625387 0.0091391385 -389.36518 0 405200 -389.36518 -389.36518 -0.043341901 -0.046761215 -0.041143086 -0.042121401 -389.36518 0 405300 -389.36518 -389.36518 9.6500602e-05 7.3963044e-05 0.00010799273 0.00010754604 -389.36518 0 405400 -389.36518 -389.36518 -2.8144695e-05 -2.7257709e-05 -3.2993605e-05 -2.4182773e-05 -389.36518 0 405457 -389.36518 -389.36518 6.5956232e-10 -2.5750527e-08 1.7366769e-07 -1.4593848e-07 -389.36518 0 Loop time of 0.418069 on 1 procs for 651 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 = -389.364707222 -389.365180204 -389.365180204 Force two-norm initial, final = 0.208299 3.5993e-10 Force max component initial, final = 0.16075 2.10096e-10 Final line search alpha, max atom move = 1 2.10096e-10 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34448 | 0.34448 | 0.34448 | 0.0 | 82.40 Neigh | 0.015207 | 0.015207 | 0.015207 | 0.0 | 3.64 Comm | 0.014154 | 0.014154 | 0.014154 | 0.0 | 3.39 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.14 Other | | 0.04354 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 405457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405457 -389.351 -389.351 41.662513 76.899313 -101.74874 149.83697 -389.351 0 405500 -389.35147 -389.35147 -4.5216185 -8.3574147 -8.5312032 3.3237623 -389.35147 0 405600 -389.3515 -389.3515 -0.18931552 -0.47508845 -0.84547386 0.75261576 -389.3515 0 405700 -389.3515 -389.3515 -0.019879006 -0.14524691 -0.019012933 0.10462283 -389.3515 0 405800 -389.3515 -389.3515 0.071361527 0.049602696 0.088384404 0.076097481 -389.3515 0 405900 -389.3515 -389.3515 0.042998413 0.052198225 0.036249433 0.04054758 -389.3515 0 406000 -389.3515 -389.3515 -3.5077995e-05 -3.4161473e-05 -4.3212142e-05 -2.7860369e-05 -389.3515 0 406100 -389.3515 -389.3515 6.4131876e-07 8.9471126e-07 4.4478407e-07 5.8446095e-07 -389.3515 0 406200 -389.3515 -389.3515 -5.0649434e-08 -2.1344609e-08 -1.7754066e-09 -1.2882829e-07 -389.3515 0 406300 -389.3515 -389.3515 2.606178e-10 7.9551682e-10 -2.4505812e-10 2.3139471e-10 -389.3515 0 406369 -389.3515 -389.3515 1.4748334e-09 1.479994e-09 9.4498983e-10 1.9995164e-09 -389.3515 0 Loop time of 0.744285 on 1 procs for 912 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 = -389.35100103 -389.351501655 -389.351501655 Force two-norm initial, final = 0.245129 3.30004e-12 Force max component initial, final = 0.181234 2.4182e-12 Final line search alpha, max atom move = 1 2.4182e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64321 | 0.64321 | 0.64321 | 0.0 | 86.42 Neigh | 0.019135 | 0.019135 | 0.019135 | 0.0 | 2.57 Comm | 0.019861 | 0.019861 | 0.019861 | 0.0 | 2.67 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.11 Other | | 0.06109 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 406369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406369 -389.34123 -389.34123 97.569227 194.95413 -83.444358 181.19791 -389.34123 0 406400 -389.34179 -389.34179 -6.7854948 15.534961 -6.3559317 -29.535514 -389.34179 0 406500 -389.34188 -389.34188 -0.43272379 -0.30174602 -0.26844434 -0.72798102 -389.34188 0 406600 -389.34188 -389.34188 -0.013148582 -0.046738971 0.035996014 -0.028702789 -389.34188 0 406692 -389.34188 -389.34188 -0.00013623928 -5.9752115e-05 -0.00015685765 -0.00019210807 -389.34188 0 Loop time of 0.203207 on 1 procs for 323 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 = -389.341228096 -389.341883103 -389.341883103 Force two-norm initial, final = 0.343015 3.84215e-06 Force max component initial, final = 0.235833 8.66769e-07 Final line search alpha, max atom move = 1 8.66769e-07 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16459 | 0.16459 | 0.16459 | 0.0 | 80.99 Neigh | 0.010818 | 0.010818 | 0.010818 | 0.0 | 5.32 Comm | 0.0071065 | 0.0071065 | 0.0071065 | 0.0 | 3.50 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.03 Modify | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.13 Other | | 0.02038 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 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 : 406692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406692 -389.33821 -389.33821 144.66057 288.31279 -59.829542 205.49846 -389.33821 0 406700 -389.33866 -389.33866 4.5658661 11.024398 -1.7122211 4.3854219 -389.33866 0 406800 -389.33898 -389.33898 -0.97202153 6.3917794 -10.136216 0.8283725 -389.33898 0 406900 -389.33899 -389.33899 -0.27953894 -0.07676761 -0.70354223 -0.058306988 -389.33899 0 407000 -389.33899 -389.33899 -0.014407776 0.0038746302 -0.014684765 -0.032413194 -389.33899 0 407056 -389.33899 -389.33899 -0.009371318 -0.0086502239 -0.0088019096 -0.010661821 -389.33899 0 Loop time of 0.464205 on 1 procs for 364 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.338214971 -389.338994484 -389.338994484 Force two-norm initial, final = 0.438631 1.9753e-05 Force max component initial, final = 0.348842 1.29002e-05 Final line search alpha, max atom move = 1 1.29002e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4061 | 0.4061 | 0.4061 | 0.0 | 87.48 Neigh | 0.02463 | 0.02463 | 0.02463 | 0.0 | 5.31 Comm | 0.0084515 | 0.0084515 | 0.0084515 | 0.0 | 1.82 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.08 Other | | 0.0246 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 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 : 407056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407056 -389.34071 -389.34071 85.396387 131.78575 -39.366778 163.77019 -389.34071 0 407100 -389.34103 -389.34103 -1.0939042 5.4566302 12.114771 -20.853114 -389.34103 0 407200 -389.34109 -389.34109 0.02443572 0.4236577 -0.41033434 0.059983808 -389.34109 0 407300 -389.34109 -389.34109 0.040794931 -0.059554017 0.063309134 0.11862968 -389.34109 0 407400 -389.34109 -389.34109 0.14705338 0.11048065 0.20733549 0.12334402 -389.34109 0 407500 -389.34109 -389.34109 0.00522843 0.019012783 0.0079842705 -0.011311763 -389.34109 0 407600 -389.34109 -389.34109 -0.0035787038 0.026018649 0.0060924596 -0.04284722 -389.34109 0 407641 -389.34109 -389.34109 0.038722735 0.041535498 0.041129971 0.033502736 -389.34109 0 Loop time of 0.669793 on 1 procs for 585 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.340708848 -389.341089931 -389.341089931 Force two-norm initial, final = 0.261214 8.48905e-05 Force max component initial, final = 0.198211 5.02758e-05 Final line search alpha, max atom move = 1 5.02758e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53489 | 0.53489 | 0.53489 | 0.0 | 79.86 Neigh | 0.014367 | 0.014367 | 0.014367 | 0.0 | 2.14 Comm | 0.028176 | 0.028176 | 0.028176 | 0.0 | 4.21 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.07 Other | | 0.09176 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 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 : 407641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407641 -389.34204 -389.34204 46.56941 12.600077 -18.362004 145.47016 -389.34204 0 407700 -389.34226 -389.34226 -6.2745612 -3.4791482 -2.7838809 -12.560654 -389.34226 0 407800 -389.34229 -389.34229 0.18389603 -0.019949256 0.28850073 0.28313661 -389.34229 0 407900 -389.34229 -389.34229 0.068208727 0.027131396 0.064586778 0.11290801 -389.34229 0 408000 -389.34229 -389.34229 0.28174601 0.30667992 0.2905418 0.2480163 -389.34229 0 408100 -389.34229 -389.34229 -0.0063330997 -0.023862056 0.013961456 -0.0090986987 -389.34229 0 408147 -389.34229 -389.34229 0.00015979791 0.00024521393 0.00013329881 0.000100881 -389.34229 0 Loop time of 0.524434 on 1 procs for 506 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 = -389.342040347 -389.342293587 -389.342293587 Force two-norm initial, final = 0.179199 6.20969e-07 Force max component initial, final = 0.176098 2.96908e-07 Final line search alpha, max atom move = 1 2.96908e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41965 | 0.41965 | 0.41965 | 0.0 | 80.02 Neigh | 0.027042 | 0.027042 | 0.027042 | 0.0 | 5.16 Comm | 0.01226 | 0.01226 | 0.01226 | 0.0 | 2.34 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.09 Other | | 0.06494 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14459 Ave neighs/atom = 124.647 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 : 408147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408147 -389.34157 -389.34157 70.735324 34.261812 5.629631 172.31453 -389.34157 0 408200 -389.34188 -389.34188 -8.6758489 -14.119311 -25.030897 13.122662 -389.34188 0 408300 -389.34193 -389.34193 1.245977 1.1169741 1.3621816 1.2587754 -389.34193 0 408400 -389.34193 -389.34193 0.60353871 0.71700874 0.49571507 0.59789232 -389.34193 0 408500 -389.34193 -389.34193 0.097459701 0.17757467 -0.12668064 0.24148507 -389.34193 0 408600 -389.34193 -389.34193 -0.026901584 -0.090604991 0.27087528 -0.26097504 -389.34193 0 408681 -389.34193 -389.34193 0.006618595 3.574091e-05 0.0086865566 0.011133488 -389.34193 0 Loop time of 0.468952 on 1 procs for 534 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 = -389.341565377 -389.341928097 -389.341928097 Force two-norm initial, final = 0.213734 3.73823e-05 Force max component initial, final = 0.208626 1.34767e-05 Final line search alpha, max atom move = 1 1.34767e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37679 | 0.37679 | 0.37679 | 0.0 | 80.35 Neigh | 0.035778 | 0.035778 | 0.035778 | 0.0 | 7.63 Comm | 0.011182 | 0.011182 | 0.011182 | 0.0 | 2.38 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.09 Other | | 0.04469 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 408681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408681 -389.34032 -389.34032 71.314539 15.979549 31.707202 166.25687 -389.34032 0 408700 -389.34049 -389.34049 -32.660885 -51.33874 -53.1762 6.5322866 -389.34049 0 408800 -389.34062 -389.34062 0.26136522 0.78667694 -0.32728309 0.32470183 -389.34062 0 408900 -389.34062 -389.34062 -0.25985067 -0.84888603 -0.17136716 0.24070119 -389.34062 0 409000 -389.34062 -389.34062 -0.23076869 -0.341884 -0.22659604 -0.12382603 -389.34062 0 409100 -389.34062 -389.34062 0.026196663 -0.11209887 0.13615653 0.054532325 -389.34062 0 409200 -389.34062 -389.34062 0.00072526952 0.077351338 -0.048150482 -0.027025047 -389.34062 0 409202 -389.34062 -389.34062 0.020218698 0.014909884 0.024130895 0.021615314 -389.34062 0 Loop time of 0.359106 on 1 procs for 521 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 = -389.340318214 -389.340621742 -389.340621742 Force two-norm initial, final = 0.206651 5.4149e-05 Force max component initial, final = 0.201336 2.92312e-05 Final line search alpha, max atom move = 1 2.92312e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28033 | 0.28033 | 0.28033 | 0.0 | 78.06 Neigh | 0.02968 | 0.02968 | 0.02968 | 0.0 | 8.26 Comm | 0.012983 | 0.012983 | 0.012983 | 0.0 | 3.62 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.13 Other | | 0.03553 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14468 ave 14468 max 14468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14468 Ave neighs/atom = 124.724 Neighbor list builds = 82 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409202 -389.3413 -389.3413 -33.537715 -181.46213 56.182138 24.666848 -389.3413 0 409300 -389.34141 -389.34141 0.0074078628 0.00082503662 -0.0069863249 0.028384877 -389.34141 0 409400 -389.34141 -389.34141 0.0018865416 0.0019871447 0.0031776903 0.00049478995 -389.34141 0 409432 -389.34141 -389.34141 -0.00061035576 -0.00098261874 -0.00086904637 2.0597824e-05 -389.34141 0 Loop time of 0.143164 on 1 procs for 230 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 = -389.341303349 -389.341414464 -389.341414464 Force two-norm initial, final = 0.233709 2.38535e-06 Force max component initial, final = 0.219796 1.19046e-06 Final line search alpha, max atom move = 1 1.19046e-06 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12 | 0.12 | 0.12 | 0.0 | 83.82 Neigh | 0.0032701 | 0.0032701 | 0.0032701 | 0.0 | 2.28 Comm | 0.0047603 | 0.0047603 | 0.0047603 | 0.0 | 3.33 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.13 Other | | 0.01491 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 409432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409432 -389.34819 -389.34819 -84.752336 -225.10582 78.481712 -107.6329 -389.34819 0 409500 -389.34859 -389.34859 -1.6443275 0.62239352 -1.2548247 -4.3005513 -389.34859 0 409600 -389.34859 -389.34859 -0.03294391 -0.37688348 0.17699804 0.10105371 -389.34859 0 409700 -389.34859 -389.34859 0.398518 0.4397493 0.35789592 0.39790879 -389.34859 0 409800 -389.34859 -389.34859 -0.00063745432 0.014950092 -0.01031477 -0.0065476844 -389.34859 0 409885 -389.34859 -389.34859 7.8303055e-05 0.0032954255 -0.0012624371 -0.0017980792 -389.34859 0 Loop time of 0.609016 on 1 procs for 453 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.348187469 -389.348593844 -389.348593844 Force two-norm initial, final = 0.319948 4.85725e-06 Force max component initial, final = 0.272644 3.9917e-06 Final line search alpha, max atom move = 1 3.9917e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50434 | 0.50434 | 0.50434 | 0.0 | 82.81 Neigh | 0.016952 | 0.016952 | 0.016952 | 0.0 | 2.78 Comm | 0.010879 | 0.010879 | 0.010879 | 0.0 | 1.79 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.01 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.07 Other | | 0.07631 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 409885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409885 -389.36063 -389.36063 -66.942278 -126.31383 92.492353 -167.00536 -389.36063 0 409900 -389.36106 -389.36106 1.4123528 24.034666 -53.975131 34.177524 -389.36106 0 410000 -389.36119 -389.36119 0.32266779 0.7577444 0.099323585 0.11093538 -389.36119 0 410100 -389.36119 -389.36119 -0.47593988 0.070995248 -0.77978973 -0.71902517 -389.36119 0 410200 -389.36119 -389.36119 -0.065370337 0.054354945 -0.071972989 -0.17849297 -389.36119 0 410300 -389.36119 -389.36119 0.093530354 0.14164878 0.07945147 0.059490811 -389.36119 0 410400 -389.36119 -389.36119 0.015218476 0.0090354142 0.021067041 0.015552973 -389.36119 0 410453 -389.36119 -389.36119 -0.0067545588 0.0034475056 -0.014696539 -0.0090146429 -389.36119 0 Loop time of 0.796361 on 1 procs for 568 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 = -389.36062724 -389.361188173 -389.361188173 Force two-norm initial, final = 0.281256 2.18009e-05 Force max component initial, final = 0.202235 1.7789e-05 Final line search alpha, max atom move = 1 1.7789e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68584 | 0.68584 | 0.68584 | 0.0 | 86.12 Neigh | 0.053977 | 0.053977 | 0.053977 | 0.0 | 6.78 Comm | 0.013515 | 0.013515 | 0.013515 | 0.0 | 1.70 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.07 Other | | 0.04237 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 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 : 410453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410453 -389.37555 -389.37555 -53.94852 -48.898923 82.352903 -195.29954 -389.37555 0 410500 -389.3762 -389.3762 9.3995345 6.1226992 10.238287 11.837617 -389.3762 0 410600 -389.37627 -389.37627 -0.97887717 -0.86074424 0.12951906 -2.2054063 -389.37627 0 410700 -389.37627 -389.37627 -0.15556868 -0.24107731 -0.10489803 -0.12073071 -389.37627 0 410800 -389.37627 -389.37627 -0.45624562 -0.43078544 -0.67908453 -0.2588669 -389.37627 0 410900 -389.37627 -389.37627 0.0070331715 0.11348348 -0.10057721 0.0081932455 -389.37627 0 411000 -389.37627 -389.37627 9.4366255e-05 5.2717642e-05 0.00018794964 4.2431483e-05 -389.37627 0 411100 -389.37627 -389.37627 2.7287026e-08 1.9933411e-07 -9.0533691e-10 -1.165677e-07 -389.37627 0 411200 -389.37627 -389.37627 -1.0001449e-07 -1.0334664e-07 -9.49358e-08 -1.0176102e-07 -389.37627 0 411266 -389.37627 -389.37627 2.3911692e-08 3.2430806e-08 8.6127559e-09 3.0691514e-08 -389.37627 0 Loop time of 1.14654 on 1 procs for 813 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 = -389.375551427 -389.376265885 -389.376265885 Force two-norm initial, final = 0.268168 5.63121e-11 Force max component initial, final = 0.236452 3.92557e-11 Final line search alpha, max atom move = 1 3.92557e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95169 | 0.95169 | 0.95169 | 0.0 | 83.01 Neigh | 0.040201 | 0.040201 | 0.040201 | 0.0 | 3.51 Comm | 0.036448 | 0.036448 | 0.036448 | 0.0 | 3.18 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.07 Other | | 0.1172 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 411266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411266 -389.39033 -389.39033 -97.536147 -80.55622 22.010264 -234.06248 -389.39033 0 411300 -389.39128 -389.39128 -10.121645 4.3744259 -5.7647996 -28.974562 -389.39128 0 411400 -389.39148 -389.39148 -0.33562927 -0.42543535 -0.32025696 -0.26119549 -389.39148 0 411500 -389.39149 -389.39149 0.026661096 0.036042213 0.014986247 0.028954827 -389.39149 0 411600 -389.39149 -389.39149 0.035892657 0.031941139 0.030069203 0.045667628 -389.39149 0 411700 -389.39149 -389.39149 -0.0016860836 -0.0038068988 -0.0016105583 0.00035920625 -389.39149 0 411702 -389.39149 -389.39149 0.0026238223 0.0055489906 -0.0055108968 0.0078333729 -389.39149 0 Loop time of 0.621803 on 1 procs for 436 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 = -389.390327299 -389.391485575 -389.391485575 Force two-norm initial, final = 0.307691 1.36429e-05 Force max component initial, final = 0.283327 9.48426e-06 Final line search alpha, max atom move = 1 9.48426e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52241 | 0.52241 | 0.52241 | 0.0 | 84.02 Neigh | 0.035997 | 0.035997 | 0.035997 | 0.0 | 5.79 Comm | 0.011333 | 0.011333 | 0.011333 | 0.0 | 1.82 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.07 Other | | 0.05153 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 411702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411702 -389.40678 -389.40678 -210.37753 -249.50268 -72.817826 -308.81209 -389.40678 0 411800 -389.40901 -389.40901 3.4450515 19.430756 -8.1940099 -0.90159191 -389.40901 0 411900 -389.40905 -389.40905 -5.2636556 -6.1515329 -4.4363787 -5.2030552 -389.40905 0 412000 -389.40905 -389.40905 0.10514869 -0.17096848 0.53835745 -0.051942903 -389.40905 0 412100 -389.40905 -389.40905 0.35355906 0.67680957 0.18555211 0.1983155 -389.40905 0 412200 -389.40905 -389.40905 0.099412368 -0.017586236 0.16454846 0.15127488 -389.40905 0 412300 -389.40905 -389.40905 0.019833085 0.019764624 0.069694072 -0.029959441 -389.40905 0 412400 -389.40905 -389.40905 0.14780777 0.21942732 0.069865997 0.15413001 -389.40905 0 412488 -389.40905 -389.40905 0.0063611361 0.0060423753 0.0063507923 0.0066902407 -389.40905 0 Loop time of 1.10094 on 1 procs for 786 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 = -389.406783757 -389.409047122 -389.409047122 Force two-norm initial, final = 0.497403 1.61071e-05 Force max component initial, final = 0.373696 8.09678e-06 Final line search alpha, max atom move = 1 8.09678e-06 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94616 | 0.94616 | 0.94616 | 0.0 | 85.94 Neigh | 0.031671 | 0.031671 | 0.031671 | 0.0 | 2.88 Comm | 0.018544 | 0.018544 | 0.018544 | 0.0 | 1.68 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.07 Other | | 0.1036 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 412488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412488 -389.42731 -389.42731 -202.84894 -230.63519 -81.948445 -295.9632 -389.42731 0 412500 -389.42876 -389.42876 29.7612 42.442435 24.624474 22.21669 -389.42876 0 412600 -389.42942 -389.42942 -11.750799 -19.697774 -6.1235121 -9.4311118 -389.42942 0 412700 -389.42944 -389.42944 -0.02682843 -0.10691148 0.077312851 -0.050886655 -389.42944 0 412800 -389.42944 -389.42944 -0.014904177 -0.012301315 -0.015080321 -0.017330896 -389.42944 0 412900 -389.42944 -389.42944 -2.2301714e-06 0.0001390367 0.00015249125 -0.00029821846 -389.42944 0 413000 -389.42944 -389.42944 -6.2262801e-09 -1.0844712e-08 3.0880758e-09 -1.0922204e-08 -389.42944 0 413024 -389.42944 -389.42944 -1.4503407e-08 -7.7492237e-09 -1.6660073e-08 -1.9100925e-08 -389.42944 0 Loop time of 0.81642 on 1 procs for 536 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 = -389.42731147 -389.429438048 -389.429438048 Force two-norm initial, final = 0.474405 3.31835e-11 Force max component initial, final = 0.357966 2.31047e-11 Final line search alpha, max atom move = 1 2.31047e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63795 | 0.63795 | 0.63795 | 0.0 | 78.14 Neigh | 0.042455 | 0.042455 | 0.042455 | 0.0 | 5.20 Comm | 0.041672 | 0.041672 | 0.041672 | 0.0 | 5.10 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.07 Other | | 0.09362 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 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 : 413024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413024 -389.4474 -389.4474 -187.5657 -169.91481 -58.999436 -333.78287 -389.4474 0 413100 -389.45026 -389.45026 -81.21865 -56.53007 -98.457538 -88.668341 -389.45026 0 413200 -389.45035 -389.45035 6.785683 7.9460882 7.4256564 4.9853044 -389.45035 0 413300 -389.45036 -389.45036 0.32935029 0.21956264 0.65745064 0.11103758 -389.45036 0 413400 -389.45036 -389.45036 -0.087907217 0.11902014 -0.25869163 -0.12405017 -389.45036 0 413500 -389.45036 -389.45036 -0.0068217046 -0.088262315 0.065283302 0.002513899 -389.45036 0 413600 -389.45036 -389.45036 -0.0096044469 -0.018714835 0.0021741005 -0.012272607 -389.45036 0 413700 -389.45036 -389.45036 1.7559548e-05 -1.2058388e-05 0.00016683283 -0.0001020958 -389.45036 0 413747 -389.45036 -389.45036 -1.2685305e-05 -3.7229145e-05 -2.0774457e-05 1.9947686e-05 -389.45036 0 Loop time of 1.08067 on 1 procs for 723 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 = -389.447403787 -389.450357403 -389.450357403 Force two-norm initial, final = 0.467476 5.34479e-07 Force max component initial, final = 0.403521 1.15976e-07 Final line search alpha, max atom move = 1 1.15976e-07 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87647 | 0.87647 | 0.87647 | 0.0 | 81.10 Neigh | 0.059804 | 0.059804 | 0.059804 | 0.0 | 5.53 Comm | 0.034948 | 0.034948 | 0.034948 | 0.0 | 3.23 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.07 Other | | 0.1086 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 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 : 413747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413747 -389.46981 -389.46981 -236.24766 -149.47495 -39.785828 -519.48221 -389.46981 0 413800 -389.47443 -389.47443 133.84969 205.84984 95.221495 100.47773 -389.47443 0 413900 -389.47531 -389.47531 9.978724 9.0200881 11.648513 9.2675713 -389.47531 0 414000 -389.47535 -389.47535 -3.5746953 -4.3196724 -5.2095252 -1.1948883 -389.47535 0 414100 -389.47535 -389.47535 0.020943821 0.043525721 -0.057323465 0.076629208 -389.47535 0 414200 -389.47535 -389.47535 0.056292007 0.11287366 0.030195994 0.025806367 -389.47535 0 414300 -389.47535 -389.47535 0.16924751 0.19094455 0.098966076 0.21783191 -389.47535 0 414400 -389.47535 -389.47535 0.022314223 0.043421193 0.010331362 0.013190115 -389.47535 0 414429 -389.47535 -389.47535 -0.0015488196 -0.0067557133 3.8101941e-05 0.0020711525 -389.47535 0 Loop time of 0.982688 on 1 procs for 682 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 = -389.469811004 -389.475354228 -389.475354228 Force two-norm initial, final = 0.662761 1.14791e-05 Force max component initial, final = 0.627624 8.15345e-06 Final line search alpha, max atom move = 1 8.15345e-06 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80169 | 0.80169 | 0.80169 | 0.0 | 81.58 Neigh | 0.074721 | 0.074721 | 0.074721 | 0.0 | 7.60 Comm | 0.054266 | 0.054266 | 0.054266 | 0.0 | 5.52 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.07 Other | | 0.05119 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14609 ave 14609 max 14609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14609 Ave neighs/atom = 125.94 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 : 414429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414429 -389.49593 -389.49593 -176.80826 -88.236001 -19.804456 -422.38432 -389.49593 0 414500 -389.49816 -389.49816 -4.7659442 -34.92632 36.283853 -15.655366 -389.49816 0 414600 -389.49835 -389.49835 -10.40489 -14.874609 -9.0849434 -7.255116 -389.49835 0 414700 -389.49835 -389.49835 -0.6295924 -0.44375741 -0.57844003 -0.86657978 -389.49835 0 414800 -389.49835 -389.49835 0.34784356 0.46670936 0.31851746 0.25830385 -389.49835 0 414900 -389.49835 -389.49835 -0.031884247 -0.07981278 -0.025184055 0.0093440936 -389.49835 0 415000 -389.49835 -389.49835 -0.022338631 -0.015133298 0.051018628 -0.10290122 -389.49835 0 415100 -389.49835 -389.49835 0.028688043 0.028155104 0.033564834 0.024344189 -389.49835 0 415200 -389.49835 -389.49835 -0.0035852678 -0.0065082966 -0.0034154398 -0.00083206705 -389.49835 0 415260 -389.49835 -389.49835 7.3536577e-05 7.3535158e-05 7.6408163e-05 7.066641e-05 -389.49835 0 Loop time of 0.892608 on 1 procs for 831 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.495929853 -389.49835051 -389.49835051 Force two-norm initial, final = 0.527807 1.73595e-07 Force max component initial, final = 0.509908 9.21798e-08 Final line search alpha, max atom move = 1 9.21798e-08 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64321 | 0.64321 | 0.64321 | 0.0 | 72.06 Neigh | 0.082251 | 0.082251 | 0.082251 | 0.0 | 9.21 Comm | 0.038077 | 0.038077 | 0.038077 | 0.0 | 4.27 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.09 Other | | 0.1281 | | | 14.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 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 : 415260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415260 -389.51007 -389.51007 -94.077727 -44.166794 0.99540232 -239.06179 -389.51007 0 415300 -389.5106 -389.5106 -1.4577856 -2.63636 -0.46891434 -1.2680825 -389.5106 0 415400 -389.51067 -389.51067 -0.348582 -0.59696754 -0.10627276 -0.34250569 -389.51067 0 415500 -389.51067 -389.51067 0.012177605 0.26426559 -0.17128469 -0.056448084 -389.51067 0 415600 -389.51067 -389.51067 -0.034244829 -0.034208671 -0.14289256 0.074366745 -389.51067 0 415700 -389.51067 -389.51067 0.0090682816 0.020713054 0.016473637 -0.0099818468 -389.51067 0 415800 -389.51067 -389.51067 -0.010427933 -0.0076984423 -0.021101545 -0.0024838127 -389.51067 0 415900 -389.51067 -389.51067 -0.00011406673 -0.012350302 -0.010153235 0.022161337 -389.51067 0 416000 -389.51067 -389.51067 -0.0063175833 -0.0055487986 -0.0061056312 -0.00729832 -389.51067 0 416100 -389.51067 -389.51067 -7.8915396e-05 -9.2064938e-05 -6.7713467e-05 -7.6967783e-05 -389.51067 0 416200 -389.51067 -389.51067 -1.2716746e-07 -1.7597475e-06 2.0490927e-06 -6.7084757e-07 -389.51067 0 416284 -389.51067 -389.51067 -1.4791881e-07 -1.5679256e-07 -1.9374688e-07 -9.3216984e-08 -389.51067 0 Loop time of 0.675544 on 1 procs for 1024 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 = -389.510071685 -389.510670295 -389.510670295 Force two-norm initial, final = 0.296365 3.22139e-10 Force max component initial, final = 0.288478 2.33722e-10 Final line search alpha, max atom move = 1 2.33722e-10 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56716 | 0.56716 | 0.56716 | 0.0 | 83.96 Neigh | 0.013993 | 0.013993 | 0.013993 | 0.0 | 2.07 Comm | 0.022735 | 0.022735 | 0.022735 | 0.0 | 3.37 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.14 Other | | 0.07052 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 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 : 416284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416284 -389.5085 -389.5085 -24.406183 -22.546502 15.853053 -66.5251 -389.5085 0 416300 -389.50851 -389.50851 -7.658534 -24.328264 8.8419976 -7.4893358 -389.50851 0 416400 -389.50853 -389.50853 -0.0026086831 -0.050302145 0.095158795 -0.0526827 -389.50853 0 416500 -389.50853 -389.50853 0.0089631605 -0.0047528018 0.011325504 0.020316779 -389.50853 0 416600 -389.50853 -389.50853 0.026402819 0.027615531 0.025457201 0.026135726 -389.50853 0 416700 -389.50853 -389.50853 -0.00025949017 0.00028116467 -0.00012725413 -0.00093238104 -389.50853 0 416800 -389.50853 -389.50853 -5.1786099e-05 -4.3056691e-05 -5.4419629e-05 -5.7881976e-05 -389.50853 0 416896 -389.50853 -389.50853 2.0078979e-06 2.3740984e-06 1.2406114e-06 2.4089837e-06 -389.50853 0 Loop time of 0.405787 on 1 procs for 612 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 = -389.508496699 -389.508526889 -389.508526889 Force two-norm initial, final = 0.0874408 4.44826e-09 Force max component initial, final = 0.0802614 2.90656e-09 Final line search alpha, max atom move = 1 2.90656e-09 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34524 | 0.34524 | 0.34524 | 0.0 | 85.08 Neigh | 0.0032132 | 0.0032132 | 0.0032132 | 0.0 | 0.79 Comm | 0.013067 | 0.013067 | 0.013067 | 0.0 | 3.22 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.14 Other | | 0.0436 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 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 : 416896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416896 -389.49275 -389.49275 -8.7843981 -58.405661 -27.873648 59.926115 -389.49275 0 416900 -389.49282 -389.49282 117.98002 191.07216 128.85043 34.017467 -389.49282 0 417000 -389.49289 -389.49289 1.8854727 1.106311 2.0274957 2.5226114 -389.49289 0 417100 -389.49289 -389.49289 -0.040331193 -0.043318483 0.083555084 -0.16123018 -389.49289 0 417200 -389.49289 -389.49289 -0.032617877 0.047276402 -0.067141959 -0.077988074 -389.49289 0 417300 -389.49289 -389.49289 -0.00017678835 -0.0006224447 0.0011551667 -0.0010630871 -389.49289 0 417400 -389.49289 -389.49289 -2.0053905e-05 -7.9920938e-05 -9.5043227e-06 2.9263545e-05 -389.49289 0 417500 -389.49289 -389.49289 -1.8872638e-06 -1.1124221e-06 -2.1309433e-06 -2.4184258e-06 -389.49289 0 Loop time of 0.5835 on 1 procs for 604 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.49275123 -389.492893384 -389.492893384 Force two-norm initial, final = 0.112123 4.18211e-09 Force max component initial, final = 0.0722968 2.91732e-09 Final line search alpha, max atom move = 1 2.91732e-09 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48823 | 0.48823 | 0.48823 | 0.0 | 83.67 Neigh | 0.007529 | 0.007529 | 0.007529 | 0.0 | 1.29 Comm | 0.012602 | 0.012602 | 0.012602 | 0.0 | 2.16 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.09 Other | | 0.07451 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 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 : 417500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417500 -389.46778 -389.46778 10.959142 -66.826728 -66.264185 165.96834 -389.46778 0 417600 -389.46833 -389.46833 0.65763007 1.3579497 -0.20655967 0.82150021 -389.46833 0 417700 -389.46833 -389.46833 0.084433402 0.099273668 0.089190355 0.064836182 -389.46833 0 417800 -389.46833 -389.46833 0.2217717 0.086910252 0.18297873 0.39542613 -389.46833 0 417900 -389.46833 -389.46833 0.0025188204 -0.041430632 0.018070949 0.030916144 -389.46833 0 418000 -389.46833 -389.46833 -0.018211801 -0.017074476 -0.014868628 -0.022692299 -389.46833 0 418021 -389.46833 -389.46833 0.001534979 0.0012803304 0.0014401396 0.0018844669 -389.46833 0 Loop time of 0.409942 on 1 procs for 521 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.467784324 -389.468329092 -389.468329092 Force two-norm initial, final = 0.238163 3.43807e-06 Force max component initial, final = 0.200232 2.27296e-06 Final line search alpha, max atom move = 1 2.27296e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30733 | 0.30733 | 0.30733 | 0.0 | 74.97 Neigh | 0.052252 | 0.052252 | 0.052252 | 0.0 | 12.75 Comm | 0.012697 | 0.012697 | 0.012697 | 0.0 | 3.10 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.11 Other | | 0.03711 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 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 : 418021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418021 -389.43851 -389.43851 71.821337 1.3760969 -53.292622 267.38054 -389.43851 0 418100 -389.43969 -389.43969 6.0622252 7.3643274 4.5830267 6.2393214 -389.43969 0 418200 -389.43973 -389.43973 -0.16013719 -0.036648418 -0.15542251 -0.28834063 -389.43973 0 418300 -389.43973 -389.43973 -0.18644732 -0.22731229 -0.43278568 0.100756 -389.43973 0 418400 -389.43973 -389.43973 -0.27064895 -0.24507434 -0.34450191 -0.22237059 -389.43973 0 418500 -389.43973 -389.43973 -0.0013932752 -0.00046359494 0.00099336268 -0.0047095934 -389.43973 0 418600 -389.43973 -389.43973 1.9150722e-05 -0.00020532826 1.9236244e-06 0.0002608568 -389.43973 0 418700 -389.43973 -389.43973 -0.00023411477 -0.00076691802 -0.00022192054 0.00028649426 -389.43973 0 418726 -389.43973 -389.43973 4.1910209e-08 -9.2053481e-07 -1.3477342e-07 1.1810389e-06 -389.43973 0 Loop time of 0.49437 on 1 procs for 705 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.438513029 -389.43973475 -389.43973475 Force two-norm initial, final = 0.340365 4.04669e-08 Force max component initial, final = 0.322605 8.48845e-09 Final line search alpha, max atom move = 0.5 4.24423e-09 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39373 | 0.39373 | 0.39373 | 0.0 | 79.64 Neigh | 0.032177 | 0.032177 | 0.032177 | 0.0 | 6.51 Comm | 0.017338 | 0.017338 | 0.017338 | 0.0 | 3.51 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.03 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.13 Other | | 0.05034 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14592 ave 14592 max 14592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14592 Ave neighs/atom = 125.793 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 : 418726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418726 -389.41031 -389.41031 154.57349 121.7913 -15.899917 357.8291 -389.41031 0 418800 -389.41232 -389.41232 6.4308324 16.810912 13.801089 -11.319504 -389.41232 0 418900 -389.41244 -389.41244 -0.55770834 -0.66679879 -0.75145585 -0.25487039 -389.41244 0 419000 -389.41244 -389.41244 -1.409598 -1.5570776 -1.9172031 -0.7545135 -389.41244 0 419100 -389.41244 -389.41244 1.1937093 1.145258 1.5583538 0.87751601 -389.41244 0 419200 -389.41244 -389.41244 0.00033520526 -0.0028499158 0.0069139494 -0.0030584178 -389.41244 0 419234 -389.41244 -389.41244 -0.00025112494 0.00049395686 0.0157466 -0.016993932 -389.41244 0 Loop time of 0.357169 on 1 procs for 508 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 = -389.410309197 -389.412437955 -389.412437955 Force two-norm initial, final = 0.469324 2.84837e-05 Force max component initial, final = 0.43182 2.05033e-05 Final line search alpha, max atom move = 1 2.05033e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27283 | 0.27283 | 0.27283 | 0.0 | 76.39 Neigh | 0.03652 | 0.03652 | 0.03652 | 0.0 | 10.22 Comm | 0.013132 | 0.013132 | 0.013132 | 0.0 | 3.68 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.13 Other | | 0.03413 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14568 ave 14568 max 14568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14568 Ave neighs/atom = 125.586 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 : 419234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419234 -389.3893 -389.3893 234.39401 249.97946 21.809463 431.39312 -389.3893 0 419300 -389.39217 -389.39217 -9.8206765 17.825549 -26.294301 -20.993278 -389.39217 0 419400 -389.39238 -389.39238 -0.75938001 -4.3721801 -5.1652166 7.2592566 -389.39238 0 419500 -389.39238 -389.39238 -0.20028974 -0.20061678 -0.1987897 -0.20146274 -389.39238 0 419600 -389.39238 -389.39238 0.010028909 -0.0013297641 0.036032947 -0.0046164563 -389.39238 0 419700 -389.39238 -389.39238 0.00018025099 -0.00011768196 0.00051660796 0.00014182698 -389.39238 0 419755 -389.39238 -389.39238 -4.1205434e-06 7.8820599e-05 -6.9916239e-05 -2.126599e-05 -389.39238 0 Loop time of 0.625026 on 1 procs for 521 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.38930294 -389.392382615 -389.392382615 Force two-norm initial, final = 0.61434 1.70106e-07 Force max component initial, final = 0.520791 9.51968e-08 Final line search alpha, max atom move = 1 9.51968e-08 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46538 | 0.46538 | 0.46538 | 0.0 | 74.46 Neigh | 0.044547 | 0.044547 | 0.044547 | 0.0 | 7.13 Comm | 0.033432 | 0.033432 | 0.033432 | 0.0 | 5.35 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.08 Other | | 0.0811 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14568 ave 14568 max 14568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14568 Ave neighs/atom = 125.586 Neighbor list builds = 87 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 : 419755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419755 -389.37891 -389.37891 218.5033 216.80928 15.602498 423.09813 -389.37891 0 419800 -389.38133 -389.38133 -2.527248 2.8320567 -2.1823801 -8.2314206 -389.38133 0 419900 -389.38156 -389.38156 -0.45439474 2.7107159 7.2816995 -11.3556 -389.38156 0 420000 -389.38157 -389.38157 1.1875488 0.088013543 2.6137925 0.86084035 -389.38157 0 420100 -389.38157 -389.38157 0.20604524 0.15176434 0.34709329 0.11927808 -389.38157 0 420200 -389.38157 -389.38157 0.0017479775 0.055251856 0.032601797 -0.082609721 -389.38157 0 420208 -389.38157 -389.38157 0.020942271 0.010609333 0.028613643 0.023603838 -389.38157 0 Loop time of 0.783454 on 1 procs for 453 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 = -389.378905431 -389.381567949 -389.381567949 Force two-norm initial, final = 0.583971 4.844e-05 Force max component initial, final = 0.511064 3.45909e-05 Final line search alpha, max atom move = 1 3.45909e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58826 | 0.58826 | 0.58826 | 0.0 | 75.09 Neigh | 0.054511 | 0.054511 | 0.054511 | 0.0 | 6.96 Comm | 0.046326 | 0.046326 | 0.046326 | 0.0 | 5.91 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.07 Other | | 0.0937 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 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 : 420208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420208 -389.37407 -389.37407 178.32321 187.33875 -5.2447733 352.87565 -389.37407 0 420300 -389.37564 -389.37564 -45.217964 -45.616716 -48.067517 -41.969658 -389.37564 0 420400 -389.37568 -389.37568 0.77398626 0.35218921 1.4101232 0.55964635 -389.37568 0 420500 -389.37568 -389.37568 0.8211625 0.89191949 1.1019234 0.46964455 -389.37568 0 420600 -389.37568 -389.37568 0.052528581 0.041464833 0.073689528 0.042431382 -389.37568 0 420700 -389.37568 -389.37568 7.3242553e-07 1.2488081e-05 -1.7551381e-05 7.2605766e-06 -389.37568 0 420720 -389.37568 -389.37568 5.5686438e-06 1.4844758e-05 -1.7344878e-06 3.5956615e-06 -389.37568 0 Loop time of 0.596246 on 1 procs for 512 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.374069187 -389.375680708 -389.375680708 Force two-norm initial, final = 0.48998 4.52319e-08 Force max component initial, final = 0.426458 1.79447e-08 Final line search alpha, max atom move = 1 1.79447e-08 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42106 | 0.42106 | 0.42106 | 0.0 | 70.62 Neigh | 0.082441 | 0.082441 | 0.082441 | 0.0 | 13.83 Comm | 0.042479 | 0.042479 | 0.042479 | 0.0 | 7.12 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.09 Other | | 0.04963 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420720 -389.37363 -389.37363 195.16185 299.79459 -6.0782098 291.76917 -389.37363 0 420800 -389.37473 -389.37473 5.6450615 12.911262 -3.7482962 7.7722184 -389.37473 0 420900 -389.37477 -389.37477 -0.84285537 2.8380931 2.268329 -7.6349882 -389.37477 0 421000 -389.37477 -389.37477 -0.1166753 -0.078038657 -0.025374778 -0.24661247 -389.37477 0 421100 -389.37477 -389.37477 0.035377042 0.024347892 0.027368122 0.054415112 -389.37477 0 421165 -389.37477 -389.37477 -0.0015011489 0.0010768093 0.00011333357 -0.0056935894 -389.37477 0 Loop time of 0.284894 on 1 procs for 445 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 = -389.3736253 -389.374766833 -389.374766833 Force two-norm initial, final = 0.51131 1.92281e-05 Force max component initial, final = 0.362441 6.88344e-06 Final line search alpha, max atom move = 1 6.88344e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23012 | 0.23012 | 0.23012 | 0.0 | 80.77 Neigh | 0.016328 | 0.016328 | 0.016328 | 0.0 | 5.73 Comm | 0.0098326 | 0.0098326 | 0.0098326 | 0.0 | 3.45 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.14 Other | | 0.02814 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 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 : 421165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421165 -389.37817 -389.37817 163.98935 258.63813 -4.7350795 238.06501 -389.37817 0 421200 -389.37882 -389.37882 6.6678755 0.86249949 5.5725007 13.568626 -389.37882 0 421300 -389.37889 -389.37889 -0.17124873 -0.70927706 -0.3470841 0.54261496 -389.37889 0 421400 -389.37889 -389.37889 0.088603981 0.022076336 0.10332297 0.14041264 -389.37889 0 421439 -389.37889 -389.37889 -0.00057515451 -0.0040742666 -0.0035799366 0.0059287396 -389.37889 0 Loop time of 0.21299 on 1 procs for 274 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 = -389.37817153 -389.378891332 -389.378891332 Force two-norm initial, final = 0.428863 2.20553e-05 Force max component initial, final = 0.312791 7.17005e-06 Final line search alpha, max atom move = 1 7.17005e-06 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17328 | 0.17328 | 0.17328 | 0.0 | 81.36 Neigh | 0.015485 | 0.015485 | 0.015485 | 0.0 | 7.27 Comm | 0.006439 | 0.006439 | 0.006439 | 0.0 | 3.02 Output | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.02 Modify | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.12 Other | | 0.01748 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 421439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421439 -389.38219 -389.38219 70.561219 35.598542 -3.2110109 179.29612 -389.38219 0 421500 -389.38247 -389.38247 -4.9522628 -7.2343184 -2.7148045 -4.9076655 -389.38247 0 421600 -389.38249 -389.38249 -1.1353663 -1.58481 -4.5858825 2.7645934 -389.38249 0 421700 -389.38249 -389.38249 0.065568321 0.15995021 0.16242224 -0.12566748 -389.38249 0 421800 -389.38249 -389.38249 -0.021691874 -0.023523449 -0.02040846 -0.021143712 -389.38249 0 421900 -389.38249 -389.38249 -0.0073563813 -0.028062379 0.0037229354 0.0022703001 -389.38249 0 422000 -389.38249 -389.38249 9.7896904e-05 0.00010399095 0.00011538751 7.431225e-05 -389.38249 0 422100 -389.38249 -389.38249 1.0391281e-05 7.5884097e-06 1.2585122e-05 1.1000311e-05 -389.38249 0 422130 -389.38249 -389.38249 1.141256e-05 1.2937958e-05 9.0401931e-06 1.225953e-05 -389.38249 0 Loop time of 0.617574 on 1 procs for 691 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 = -389.38218813 -389.382492411 -389.382492411 Force two-norm initial, final = 0.222877 2.41981e-08 Force max component initial, final = 0.216897 1.56542e-08 Final line search alpha, max atom move = 1 1.56542e-08 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49783 | 0.49783 | 0.49783 | 0.0 | 80.61 Neigh | 0.039832 | 0.039832 | 0.039832 | 0.0 | 6.45 Comm | 0.016439 | 0.016439 | 0.016439 | 0.0 | 2.66 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.10 Other | | 0.06272 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14463 ave 14463 max 14463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14463 Ave neighs/atom = 124.681 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 : 422130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422130 -389.38235 -389.38235 73.980427 24.445064 4.5162168 192.98 -389.38235 0 422200 -389.38267 -389.38267 -2.999118 -6.0696066 -1.0856367 -1.8421108 -389.38267 0 422300 -389.38269 -389.38269 0.02910961 0.62651333 -0.14330554 -0.39587896 -389.38269 0 422400 -389.38269 -389.38269 0.2052135 0.17896023 0.4472515 -0.01057123 -389.38269 0 422500 -389.38269 -389.38269 -0.031621012 -0.16753695 -0.069529108 0.14220302 -389.38269 0 422591 -389.38269 -389.38269 -0.00072422468 0.0001563474 -0.00075408478 -0.0015749367 -389.38269 0 Loop time of 0.575339 on 1 procs for 461 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.382350617 -389.382690372 -389.382690372 Force two-norm initial, final = 0.23659 2.75384e-06 Force max component initial, final = 0.233486 1.90515e-06 Final line search alpha, max atom move = 1 1.90515e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4685 | 0.4685 | 0.4685 | 0.0 | 81.43 Neigh | 0.019319 | 0.019319 | 0.019319 | 0.0 | 3.36 Comm | 0.011542 | 0.011542 | 0.011542 | 0.0 | 2.01 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.08 Other | | 0.07545 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 422591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422591 -389.37959 -389.37959 86.617717 33.866102 13.577676 212.40937 -389.37959 0 422600 -389.37977 -389.37977 -14.76609 0.82619314 12.038086 -57.16255 -389.37977 0 422700 -389.38001 -389.38001 2.0761181 2.8834955 1.0032016 2.341657 -389.38001 0 422800 -389.38001 -389.38001 0.38080573 0.50934469 0.77020763 -0.13713513 -389.38001 0 422900 -389.38001 -389.38001 0.043385824 0.053059786 0.038662952 0.038434733 -389.38001 0 423000 -389.38001 -389.38001 0.015560698 0.013653154 0.015253101 0.017775839 -389.38001 0 423050 -389.38001 -389.38001 0.0003349101 0.00066960977 7.8564629e-06 0.00032726408 -389.38001 0 Loop time of 0.683477 on 1 procs for 459 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 = -389.379593207 -389.380011251 -389.380011251 Force two-norm initial, final = 0.261859 5.91307e-06 Force max component initial, final = 0.257038 1.32595e-06 Final line search alpha, max atom move = 1 1.32595e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54221 | 0.54221 | 0.54221 | 0.0 | 79.33 Neigh | 0.035826 | 0.035826 | 0.035826 | 0.0 | 5.24 Comm | 0.028791 | 0.028791 | 0.028791 | 0.0 | 4.21 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.07 Other | | 0.07606 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 423050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423050 -389.37568 -389.37568 30.150609 -90.534389 20.173607 160.81261 -389.37568 0 423100 -389.37588 -389.37588 -6.4065904 0.35994452 -11.656575 -7.9231411 -389.37588 0 423200 -389.3759 -389.3759 -2.2969492 -2.6224668 -1.2001878 -3.0681929 -389.3759 0 423300 -389.3759 -389.3759 -2.4767102 -3.7766067 -1.905715 -1.747809 -389.3759 0 423400 -389.3759 -389.3759 -1.9238214 -2.9833915 -1.6082212 -1.1798514 -389.3759 0 423500 -389.37591 -389.37591 -0.014312754 -0.027735065 -0.0090622958 -0.0061409013 -389.37591 0 423600 -389.37591 -389.37591 -0.00024600843 -0.0012771593 0.00079746337 -0.00025832934 -389.37591 0 423654 -389.37591 -389.37591 -0.0021027335 -0.0017002474 -0.0023597968 -0.0022481562 -389.37591 0 Loop time of 0.862705 on 1 procs for 604 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 = -389.375679575 -389.375906821 -389.375906821 Force two-norm initial, final = 0.225784 4.45295e-06 Force max component initial, final = 0.194641 2.85661e-06 Final line search alpha, max atom move = 1 2.85661e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68829 | 0.68829 | 0.68829 | 0.0 | 79.78 Neigh | 0.019681 | 0.019681 | 0.019681 | 0.0 | 2.28 Comm | 0.042623 | 0.042623 | 0.042623 | 0.0 | 4.94 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.07 Other | | 0.1114 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 423654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423654 -389.37492 -389.37492 -69.868979 -257.7855 26.358109 21.820458 -389.37492 0 423700 -389.37513 -389.37513 -0.047174222 -0.018307102 0.017269838 -0.1404854 -389.37513 0 423800 -389.37513 -389.37513 -0.042913208 -0.055216469 -0.047334071 -0.026189082 -389.37513 0 423900 -389.37513 -389.37513 -0.013587389 -0.015744192 0.0017380932 -0.026756067 -389.37513 0 424000 -389.37513 -389.37513 -0.003402026 0.0030842967 -0.0089398779 -0.0043504968 -389.37513 0 424037 -389.37513 -389.37513 4.3503105e-05 0.00027376268 0.001340885 -0.0014841383 -389.37513 0 Loop time of 0.529924 on 1 procs for 383 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 = -389.374917515 -389.375127374 -389.375127374 Force two-norm initial, final = 0.317215 2.83512e-06 Force max component initial, final = 0.312046 1.79614e-06 Final line search alpha, max atom move = 1 1.79614e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45598 | 0.45598 | 0.45598 | 0.0 | 86.05 Neigh | 0.0082762 | 0.0082762 | 0.0082762 | 0.0 | 1.56 Comm | 0.0089419 | 0.0089419 | 0.0089419 | 0.0 | 1.69 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.08 Other | | 0.05624 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 424037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424037 -389.37873 -389.37873 -83.360013 -211.14246 40.371948 -79.30953 -389.37873 0 424100 -389.37904 -389.37904 -0.19410524 2.3395465 1.3438387 -4.265701 -389.37904 0 424200 -389.37905 -389.37905 1.0257963 1.6275894 -0.15467844 1.6044781 -389.37905 0 424300 -389.37905 -389.37905 0.63364627 0.66486912 1.0172269 0.21884278 -389.37905 0 424400 -389.37905 -389.37905 0.23899793 0.39505365 0.3196114 0.0023287499 -389.37905 0 424500 -389.37905 -389.37905 0.16621618 0.032477159 0.32810279 0.1380686 -389.37905 0 424600 -389.37905 -389.37905 0.19430714 0.29811897 0.26149313 0.023309326 -389.37905 0 424700 -389.37905 -389.37905 0.023127204 -0.017447893 0.055411047 0.031418459 -389.37905 0 424799 -389.37905 -389.37905 1.3462094e-05 0.00011875314 0.00018099943 -0.00025936628 -389.37905 0 Loop time of 0.973089 on 1 procs for 762 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 = -389.378727688 -389.379048495 -389.379048495 Force two-norm initial, final = 0.281064 1.1847e-06 Force max component initial, final = 0.255558 3.13899e-07 Final line search alpha, max atom move = 1 3.13899e-07 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86106 | 0.86106 | 0.86106 | 0.0 | 88.49 Neigh | 0.0017738 | 0.0017738 | 0.0017738 | 0.0 | 0.18 Comm | 0.015503 | 0.015503 | 0.015503 | 0.0 | 1.59 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.07 Other | | 0.09391 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 424799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424799 -389.3848 -389.3848 -70.082127 -125.3889 56.626424 -141.4839 -389.3848 0 424800 -389.38482 -389.38482 60.394077 31.933549 127.57907 21.669611 -389.38482 0 424900 -389.38521 -389.38521 -0.56299936 0.21697436 -1.8093764 -0.096596022 -389.38521 0 425000 -389.38521 -389.38521 1.0735962 0.69029711 1.2125144 1.3179772 -389.38521 0 425100 -389.38521 -389.38521 -0.63392161 -0.63819463 -0.12442248 -1.1391477 -389.38521 0 425200 -389.38521 -389.38521 -0.050610599 -0.053307753 -0.032036 -0.066488043 -389.38521 0 425300 -389.38521 -389.38521 0.00038303762 0.00039279332 0.00030444521 0.00045187433 -389.38521 0 425340 -389.38521 -389.38521 1.6374986e-05 1.6478226e-05 1.3724072e-05 1.8922661e-05 -389.38521 0 Loop time of 0.693302 on 1 procs for 541 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 = -389.384800906 -389.385210676 -389.385210676 Force two-norm initial, final = 0.243262 4.09897e-08 Force max component initial, final = 0.171221 2.29009e-08 Final line search alpha, max atom move = 1 2.29009e-08 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56377 | 0.56377 | 0.56377 | 0.0 | 81.32 Neigh | 0.013852 | 0.013852 | 0.013852 | 0.0 | 2.00 Comm | 0.02831 | 0.02831 | 0.02831 | 0.0 | 4.08 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.07 Other | | 0.08679 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 425340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425340 -389.39332 -389.39332 -123.45023 -205.04406 42.555974 -207.86261 -389.39332 0 425400 -389.39413 -389.39413 5.4179723 3.9169645 7.2630624 5.07389 -389.39413 0 425500 -389.39417 -389.39417 0.25009242 0.26451003 0.24099268 0.24477455 -389.39417 0 425600 -389.39417 -389.39417 -0.16330414 -0.10624718 -0.17524407 -0.20842117 -389.39417 0 425700 -389.39417 -389.39417 -0.099393742 -0.61930556 0.097428479 0.22369586 -389.39417 0 425783 -389.39417 -389.39417 -0.0017205639 -0.0017325239 -0.0017933273 -0.0016358405 -389.39417 0 Loop time of 0.612211 on 1 procs for 443 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 = -389.39331851 -389.39417129 -389.39417129 Force two-norm initial, final = 0.362224 4.1594e-06 Force max component initial, final = 0.251515 2.16886e-06 Final line search alpha, max atom move = 1 2.16886e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52101 | 0.52101 | 0.52101 | 0.0 | 85.10 Neigh | 0.013055 | 0.013055 | 0.013055 | 0.0 | 2.13 Comm | 0.022101 | 0.022101 | 0.022101 | 0.0 | 3.61 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.07 Other | | 0.05552 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 425783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425783 -389.40821 -389.40821 -123.07828 -200.72829 45.271978 -213.77852 -389.40821 0 425800 -389.409 -389.409 -3.5085415 6.1428334 -41.494363 24.825905 -389.409 0 425900 -389.40921 -389.40921 -2.2687735 -14.624472 8.706932 -0.88878054 -389.40921 0 426000 -389.40922 -389.40922 0.2640813 0.41303036 0.22854187 0.15067167 -389.40922 0 426100 -389.40922 -389.40922 0.39072663 -0.092787015 1.1280112 0.13695572 -389.40922 0 426200 -389.40922 -389.40922 0.0034391673 -0.0044435277 0.0039870947 0.010773935 -389.40922 0 426300 -389.40922 -389.40922 0.0036518336 0.0020650094 0.0044268562 0.0044636352 -389.40922 0 426310 -389.40922 -389.40922 1.9109476e-05 0.00011764922 7.9055892e-05 -0.00013937669 -389.40922 0 Loop time of 0.767858 on 1 procs for 527 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 = -389.4082149 -389.409217262 -389.409217262 Force two-norm initial, final = 0.364664 4.32965e-07 Force max component initial, final = 0.258604 1.68612e-07 Final line search alpha, max atom move = 1 1.68612e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64271 | 0.64271 | 0.64271 | 0.0 | 83.70 Neigh | 0.029428 | 0.029428 | 0.029428 | 0.0 | 3.83 Comm | 0.043987 | 0.043987 | 0.043987 | 0.0 | 5.73 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.07 Other | | 0.05108 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 426310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426310 -389.42776 -389.42776 -64.591408 -93.519844 64.027621 -164.282 -389.42776 0 426400 -389.4284 -389.4284 28.781985 47.842641 16.083024 22.42029 -389.4284 0 426500 -389.42842 -389.42842 -0.87533533 -0.56608016 -1.7337162 -0.32620968 -389.42842 0 426600 -389.42842 -389.42842 -0.22235422 -0.14896432 -0.21576035 -0.30233798 -389.42842 0 426667 -389.42842 -389.42842 -0.00026473446 -0.0040668021 -0.0058259289 0.0090985276 -389.42842 0 Loop time of 0.490296 on 1 procs for 357 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 = -389.427760559 -389.42841965 -389.42841965 Force two-norm initial, final = 0.246891 2.93648e-05 Force max component initial, final = 0.19867 1.10047e-05 Final line search alpha, max atom move = 1 1.10047e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40116 | 0.40116 | 0.40116 | 0.0 | 81.82 Neigh | 0.034123 | 0.034123 | 0.034123 | 0.0 | 6.96 Comm | 0.019052 | 0.019052 | 0.019052 | 0.0 | 3.89 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.07 Other | | 0.03556 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 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 : 426667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426667 -389.44712 -389.44712 -33.694038 -34.016939 48.941784 -116.00696 -389.44712 0 426700 -389.44746 -389.44746 28.850797 27.661892 34.85997 24.030529 -389.44746 0 426800 -389.4475 -389.4475 -3.9873373 -6.7221837 1.1729196 -6.4127479 -389.4475 0 426900 -389.4475 -389.4475 -0.22486141 -0.24416085 -0.23731321 -0.19311017 -389.4475 0 427000 -389.4475 -389.4475 -0.99612728 -0.36596021 -1.3696198 -1.2528018 -389.4475 0 427100 -389.4475 -389.4475 -0.0086217106 0.030687606 -0.053220041 -0.0033326974 -389.4475 0 427200 -389.4475 -389.4475 0.00033153521 4.5793064e-05 -0.0013342718 0.0022830843 -389.4475 0 427267 -389.4475 -389.4475 4.4409056e-05 4.9930635e-05 4.7386472e-05 3.5910063e-05 -389.4475 0 Loop time of 0.835409 on 1 procs for 600 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 = -389.447120803 -389.447503411 -389.447503411 Force two-norm initial, final = 0.162846 9.46017e-08 Force max component initial, final = 0.140261 6.03606e-08 Final line search alpha, max atom move = 1 6.03606e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66567 | 0.66567 | 0.66567 | 0.0 | 79.68 Neigh | 0.036384 | 0.036384 | 0.036384 | 0.0 | 4.36 Comm | 0.025295 | 0.025295 | 0.025295 | 0.0 | 3.03 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.07 Other | | 0.1073 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 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 : 427267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427267 -389.46182 -389.46182 -68.851792 -55.172601 -0.28411499 -151.09866 -389.46182 0 427300 -389.46224 -389.46224 7.4280378 -1.4212997 7.6483449 16.057068 -389.46224 0 427400 -389.46242 -389.46242 7.1273026 3.1602565 5.6122239 12.609427 -389.46242 0 427500 -389.46242 -389.46242 -0.054245793 0.33786265 -0.46850443 -0.032095598 -389.46242 0 427600 -389.46242 -389.46242 0.038830635 0.041189526 0.042796893 0.032505486 -389.46242 0 427700 -389.46242 -389.46242 0.0001715209 5.3877389e-05 -0.0016436509 0.0021043362 -389.46242 0 427720 -389.46242 -389.46242 1.9792925e-05 -0.0019823715 0.0026286328 -0.00058688251 -389.46242 0 Loop time of 0.62524 on 1 procs for 453 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 = -389.461816058 -389.462423172 -389.462423172 Force two-norm initial, final = 0.198202 4.06717e-06 Force max component initial, final = 0.182665 3.17643e-06 Final line search alpha, max atom move = 1 3.17643e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45465 | 0.45465 | 0.45465 | 0.0 | 72.72 Neigh | 0.043293 | 0.043293 | 0.043293 | 0.0 | 6.92 Comm | 0.062577 | 0.062577 | 0.062577 | 0.0 | 10.01 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.01 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.07 Other | | 0.0642 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14517 ave 14517 max 14517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14517 Ave neighs/atom = 125.147 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 : 427720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427720 -389.47126 -389.47126 -119.48267 -74.245662 -10.208661 -273.99369 -389.47126 0 427800 -389.4728 -389.4728 -13.115484 -19.485913 -16.75807 -3.1024685 -389.4728 0 427900 -389.47328 -389.47328 -5.7541981 -13.427563 9.0776541 -12.912685 -389.47328 0 428000 -389.47331 -389.47331 -0.46699005 -0.53014337 -0.44285 -0.42797678 -389.47331 0 428100 -389.47331 -389.47331 0.027372361 0.036758401 0.057807333 -0.01244865 -389.47331 0 428200 -389.47331 -389.47331 0.0054140232 0.0069191337 0.014347421 -0.0050244847 -389.47331 0 428300 -389.47331 -389.47331 0.034415653 0.034480382 0.022580395 0.04618618 -389.47331 0 428400 -389.47331 -389.47331 0.0013544512 0.001271576 -0.00090278298 0.0036945607 -389.47331 0 428500 -389.47331 -389.47331 6.8762379e-06 6.2426398e-06 1.145263e-05 2.933444e-06 -389.47331 0 428567 -389.47331 -389.47331 1.9268234e-06 2.0790153e-06 1.9405713e-06 1.7608835e-06 -389.47331 0 Loop time of 1.02884 on 1 procs for 847 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 = -389.471258696 -389.473310188 -389.473310188 Force two-norm initial, final = 0.345661 4.73621e-09 Force max component initial, final = 0.331142 2.51026e-09 Final line search alpha, max atom move = 1 2.51026e-09 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72231 | 0.72231 | 0.72231 | 0.0 | 70.21 Neigh | 0.1525 | 0.1525 | 0.1525 | 0.0 | 14.82 Comm | 0.064131 | 0.064131 | 0.064131 | 0.0 | 6.23 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.08 Other | | 0.08888 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14577 ave 14577 max 14577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14577 Ave neighs/atom = 125.664 Neighbor list builds = 166 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 : 428567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428567 -389.47774 -389.47774 -84.070131 -41.402717 5.5370318 -216.34471 -389.47774 0 428600 -389.47813 -389.47813 -18.586017 -23.177807 -27.347984 -5.2322582 -389.47813 0 428700 -389.47842 -389.47842 -7.0124487 -1.815247 -3.0161976 -16.205902 -389.47842 0 428800 -389.47843 -389.47843 -0.29712316 -0.27613556 -0.33139565 -0.28383827 -389.47843 0 428900 -389.47843 -389.47843 -0.20044546 -0.098138501 -0.26562508 -0.2375728 -389.47843 0 429000 -389.47843 -389.47843 0.075329526 0.061716076 0.041990705 0.1222818 -389.47843 0 429100 -389.47843 -389.47843 0.04370206 0.045897147 0.039023516 0.046185518 -389.47843 0 429200 -389.47843 -389.47843 0.0040726846 0.034801633 -0.0021534251 -0.020430154 -389.47843 0 429276 -389.47843 -389.47843 -0.0072700895 0.0010202035 -0.017660658 -0.0051698139 -389.47843 0 Loop time of 1.04557 on 1 procs for 709 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 = -389.47773613 -389.478429104 -389.478429104 Force two-norm initial, final = 0.267207 2.30644e-05 Force max component initial, final = 0.261296 2.13194e-05 Final line search alpha, max atom move = 1 2.13194e-05 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8308 | 0.8308 | 0.8308 | 0.0 | 79.46 Neigh | 0.072226 | 0.072226 | 0.072226 | 0.0 | 6.91 Comm | 0.027874 | 0.027874 | 0.027874 | 0.0 | 2.67 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.01 Modify | 0.021278 | 0.021278 | 0.021278 | 0.0 | 2.04 Other | | 0.09327 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14607 ave 14607 max 14607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14607 Ave neighs/atom = 125.922 Neighbor list builds = 132 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 : 429276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429276 -389.47328 -389.47328 -1.7924267 1.3068565 26.577134 -33.26127 -389.47328 0 429300 -389.47339 -389.47339 -0.082094565 0.016963361 -0.17829708 -0.08494998 -389.47339 0 429400 -389.47339 -389.47339 0.033825665 0.079601707 0.062050158 -0.040174871 -389.47339 0 429484 -389.47339 -389.47339 -0.021236833 -0.01396071 -0.02018804 -0.029561749 -389.47339 0 Loop time of 0.303391 on 1 procs for 208 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 = -389.473281467 -389.473386644 -389.473386644 Force two-norm initial, final = 0.0625967 4.83679e-05 Force max component initial, final = 0.0401594 3.56942e-05 Final line search alpha, max atom move = 1 3.56942e-05 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27983 | 0.27983 | 0.27983 | 0.0 | 92.23 Neigh | 0.001739 | 0.001739 | 0.001739 | 0.0 | 0.57 Comm | 0.0049698 | 0.0049698 | 0.0049698 | 0.0 | 1.64 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.07 Other | | 0.01659 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14607 ave 14607 max 14607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14607 Ave neighs/atom = 125.922 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 : 429484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429484 -389.4578 -389.4578 71.904856 40.86233 49.466753 125.38548 -389.4578 0 429500 -389.45834 -389.45834 -67.907124 -23.806189 -45.01259 -134.90259 -389.45834 0 429600 -389.45854 -389.45854 -4.1832236 -1.1662639 -5.6773781 -5.7060288 -389.45854 0 429700 -389.45854 -389.45854 -0.092372947 -0.043228111 -0.32835596 0.094465234 -389.45854 0 429800 -389.45854 -389.45854 -0.37087659 -0.40839886 -0.44655315 -0.25767777 -389.45854 0 429900 -389.45854 -389.45854 -0.0013935362 -0.0061031975 -0.00043385749 0.0023564465 -389.45854 0 430000 -389.45854 -389.45854 0.0001332132 0.0009970005 -0.0013378538 0.00074049291 -389.45854 0 430014 -389.45854 -389.45854 0.00010820285 -0.00069989824 0.00064986165 0.00037464514 -389.45854 0 Loop time of 0.856129 on 1 procs for 530 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 = -389.45780321 -389.458541293 -389.458541293 Force two-norm initial, final = 0.184046 1.92155e-06 Force max component initial, final = 0.151391 8.45323e-07 Final line search alpha, max atom move = 1 8.45323e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69841 | 0.69841 | 0.69841 | 0.0 | 81.58 Neigh | 0.034152 | 0.034152 | 0.034152 | 0.0 | 3.99 Comm | 0.016013 | 0.016013 | 0.016013 | 0.0 | 1.87 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.07 Other | | 0.1068 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14575 ave 14575 max 14575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14575 Ave neighs/atom = 125.647 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 : 430014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430014 -389.43573 -389.43573 136.83036 93.447541 73.437451 243.60609 -389.43573 0 430100 -389.43729 -389.43729 2.1646054 32.491077 -25.898279 -0.098981436 -389.43729 0 430200 -389.43747 -389.43747 1.4001874 2.3320698 0.92329195 0.94520038 -389.43747 0 430300 -389.43747 -389.43747 0.24295022 0.26689605 0.22532527 0.23662934 -389.43747 0 430393 -389.43747 -389.43747 -0.00023426689 -0.003954852 0.00064559246 0.0026064589 -389.43747 0 Loop time of 0.407034 on 1 procs for 379 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435730452 -389.437465728 -389.437465728 Force two-norm initial, final = 0.341554 6.33011e-06 Force max component initial, final = 0.294196 4.77854e-06 Final line search alpha, max atom move = 1 4.77854e-06 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28734 | 0.28734 | 0.28734 | 0.0 | 70.59 Neigh | 0.073461 | 0.073461 | 0.073461 | 0.0 | 18.05 Comm | 0.012106 | 0.012106 | 0.012106 | 0.0 | 2.97 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.11 Other | | 0.03362 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14514 ave 14514 max 14514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14514 Ave neighs/atom = 125.121 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 : 430393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430393 -389.41264 -389.41264 191.4453 170.55293 93.888822 309.89415 -389.41264 0 430400 -389.4139 -389.4139 -0.50299694 0.7780068 23.839934 -26.126931 -389.4139 0 430500 -389.41498 -389.41498 3.1011038 2.3175624 4.8580504 2.1276985 -389.41498 0 430600 -389.41499 -389.41499 0.13993356 -0.14179029 0.45625681 0.10533415 -389.41499 0 430700 -389.41499 -389.41499 0.00063699227 0.01072916 -0.016063414 0.0072452312 -389.41499 0 430758 -389.41499 -389.41499 0.0004051045 0.0018366331 -0.0023957572 0.0017744376 -389.41499 0 Loop time of 0.49141 on 1 procs for 365 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 = -389.412638448 -389.41499389 -389.41499389 Force two-norm initial, final = 0.456415 4.37423e-06 Force max component initial, final = 0.374396 2.89617e-06 Final line search alpha, max atom move = 1 2.89617e-06 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39716 | 0.39716 | 0.39716 | 0.0 | 80.82 Neigh | 0.029709 | 0.029709 | 0.029709 | 0.0 | 6.05 Comm | 0.011545 | 0.011545 | 0.011545 | 0.0 | 2.35 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.09 Other | | 0.05247 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14512 ave 14512 max 14512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14512 Ave neighs/atom = 125.103 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 : 430758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430758 -389.39317 -389.39317 200.27752 230.69823 74.268978 295.86535 -389.39317 0 430800 -389.39493 -389.39493 -76.198015 -59.111623 -93.481659 -76.000764 -389.39493 0 430900 -389.39516 -389.39516 1.9050543 6.2887218 6.9604947 -7.5340537 -389.39516 0 431000 -389.39516 -389.39516 -0.03252421 0.03786398 -0.056299991 -0.079136619 -389.39516 0 431100 -389.39516 -389.39516 -0.0015031999 0.0066094777 -0.0018772418 -0.0092418357 -389.39516 0 431200 -389.39516 -389.39516 -1.7365126e-07 1.7578959e-06 -8.0428192e-07 -1.4745678e-06 -389.39516 0 431212 -389.39516 -389.39516 -7.8025562e-06 -2.7152394e-06 -1.2100398e-05 -8.592031e-06 -389.39516 0 Loop time of 0.594449 on 1 procs for 454 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.393173284 -389.395164984 -389.395164984 Force two-norm initial, final = 0.475648 1.82635e-08 Force max component initial, final = 0.357615 1.46341e-08 Final line search alpha, max atom move = 1 1.46341e-08 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.489 | 0.489 | 0.489 | 0.0 | 82.26 Neigh | 0.026808 | 0.026808 | 0.026808 | 0.0 | 4.51 Comm | 0.020716 | 0.020716 | 0.020716 | 0.0 | 3.48 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.01 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.07 Other | | 0.05745 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 84 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 : 431212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431212 -389.39248 -389.39248 120.95122 89.787014 58.01218 215.05448 -389.39248 0 431300 -389.39311 -389.39311 -3.445681 -1.4394873 -5.6581101 -3.2394455 -389.39311 0 431400 -389.39312 -389.39312 0.50257006 1.2559827 -0.87353043 1.1252579 -389.39312 0 431500 -389.39312 -389.39312 0.21245615 0.34406966 0.07779834 0.21550045 -389.39312 0 431600 -389.39312 -389.39312 0.036583672 0.03366974 0.048528217 0.02755306 -389.39312 0 431700 -389.39312 -389.39312 0.00010089456 0.0001197207 6.9617804e-06 0.0001760012 -389.39312 0 431766 -389.39312 -389.39312 5.8480633e-07 2.7300457e-06 -1.0613033e-07 -8.6949635e-07 -389.39312 0 Loop time of 0.748732 on 1 procs for 554 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.39247913 -389.393117209 -389.393117209 Force two-norm initial, final = 0.295757 7.67811e-09 Force max component initial, final = 0.260044 3.3019e-09 Final line search alpha, max atom move = 1 3.3019e-09 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53948 | 0.53948 | 0.53948 | 0.0 | 72.05 Neigh | 0.035729 | 0.035729 | 0.035729 | 0.0 | 4.77 Comm | 0.053423 | 0.053423 | 0.053423 | 0.0 | 7.14 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.07 Other | | 0.1195 | | | 15.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 431766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431766 -389.37599 -389.37599 100.20878 110.05064 17.275219 173.30048 -389.37599 0 431800 -389.37682 -389.37682 9.4518331 -5.2281638 24.431142 9.1525207 -389.37682 0 431900 -389.37688 -389.37688 0.011048618 0.59124217 -0.12352536 -0.43457096 -389.37688 0 432000 -389.37688 -389.37688 -0.024331777 -0.038258039 -0.066030291 0.031292999 -389.37688 0 432100 -389.37688 -389.37688 -0.025993934 -0.0025265005 -0.0056252397 -0.069830062 -389.37688 0 432200 -389.37688 -389.37688 -0.00032661365 -0.0004042672 -0.00049528424 -8.0289522e-05 -389.37688 0 432300 -389.37688 -389.37688 -2.6401881e-08 6.742707e-07 -7.6213689e-07 8.6605382e-09 -389.37688 0 432400 -389.37688 -389.37688 -1.4609431e-09 4.9426122e-09 -1.780104e-09 -7.5453375e-09 -389.37688 0 432431 -389.37688 -389.37688 1.0622178e-08 1.7868425e-08 9.5397607e-09 4.4583478e-09 -389.37688 0 Loop time of 0.840289 on 1 procs for 665 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 = -389.375991133 -389.376877096 -389.376877096 Force two-norm initial, final = 0.263166 2.64775e-11 Force max component initial, final = 0.209603 2.16142e-11 Final line search alpha, max atom move = 1 2.16142e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64521 | 0.64521 | 0.64521 | 0.0 | 76.78 Neigh | 0.012809 | 0.012809 | 0.012809 | 0.0 | 1.52 Comm | 0.043414 | 0.043414 | 0.043414 | 0.0 | 5.17 Output | 0.016483 | 0.016483 | 0.016483 | 0.0 | 1.96 Modify | 0.0065374 | 0.0065374 | 0.0065374 | 0.0 | 0.78 Other | | 0.1158 | | | 13.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 432431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432431 -389.35893 -389.35893 33.212438 30.553727 -65.90364 134.98723 -389.35893 0 432500 -389.35945 -389.35945 7.8398969 4.2524549 15.986108 3.2811277 -389.35945 0 432600 -389.35946 -389.35946 -0.36654886 -0.27543396 -0.53159111 -0.29262151 -389.35946 0 432700 -389.35946 -389.35946 -0.17871573 -0.18307334 -0.14974821 -0.20332565 -389.35946 0 432800 -389.35946 -389.35946 0.020317599 -0.017515712 0.19945692 -0.12098841 -389.35946 0 432897 -389.35946 -389.35946 0.00070255105 0.0038746352 -0.0064882746 0.0047212925 -389.35946 0 Loop time of 0.692338 on 1 procs for 466 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.358930596 -389.359463456 -389.359463456 Force two-norm initial, final = 0.196291 3.01167e-05 Force max component initial, final = 0.163296 7.85099e-06 Final line search alpha, max atom move = 1 7.85099e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56025 | 0.56025 | 0.56025 | 0.0 | 80.92 Neigh | 0.043109 | 0.043109 | 0.043109 | 0.0 | 6.23 Comm | 0.024073 | 0.024073 | 0.024073 | 0.0 | 3.48 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.07 Other | | 0.06432 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 432897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432897 -389.34293 -389.34293 41.031793 83.917167 -99.724749 138.90296 -389.34293 0 432900 -389.34298 -389.34298 64.170862 71.612309 25.19587 95.704407 -389.34298 0 433000 -389.34342 -389.34342 -0.49014195 -0.29204289 -0.72097138 -0.45741158 -389.34342 0 433100 -389.34343 -389.34343 -1.4443359 -1.8332588 -0.85101158 -1.6487373 -389.34343 0 433200 -389.34343 -389.34343 -0.015517465 -0.1638856 0.1603606 -0.043027403 -389.34343 0 433300 -389.34343 -389.34343 0.065596582 -0.0057554323 0.48671481 -0.28416963 -389.34343 0 433400 -389.34343 -389.34343 0.0003213762 0.00091035327 0.00039363412 -0.0003398588 -389.34343 0 433500 -389.34343 -389.34343 -9.1837184e-06 -1.0628467e-05 -0.00013297887 0.00011605618 -389.34343 0 433600 -389.34343 -389.34343 -5.858963e-07 3.6802939e-06 1.1510175e-07 -5.5530845e-06 -389.34343 0 433700 -389.34343 -389.34343 3.7654332e-08 5.1031478e-08 1.7036011e-08 4.4895507e-08 -389.34343 0 433756 -389.34343 -389.34343 6.3683522e-10 -2.2620733e-09 -1.1675433e-08 1.5848012e-08 -389.34343 0 Loop time of 0.746403 on 1 procs for 859 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.342928559 -389.343428888 -389.343428888 Force two-norm initial, final = 0.237772 3.50088e-11 Force max component initial, final = 0.168051 1.91714e-11 Final line search alpha, max atom move = 1 1.91714e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59413 | 0.59413 | 0.59413 | 0.0 | 79.60 Neigh | 0.050753 | 0.050753 | 0.050753 | 0.0 | 6.80 Comm | 0.020189 | 0.020189 | 0.020189 | 0.0 | 2.70 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.11 Other | | 0.08036 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 433756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433756 -389.33148 -389.33148 87.254627 195.33931 -96.511462 162.93603 -389.33148 0 433800 -389.33207 -389.33207 -9.1505524 -12.804949 -13.323004 -1.323704 -389.33207 0 433900 -389.3321 -389.3321 0.65615327 0.7063542 1.8232804 -0.56117485 -389.3321 0 434000 -389.3321 -389.3321 0.38757268 0.20316373 0.69256991 0.26698438 -389.3321 0 434100 -389.3321 -389.3321 0.94803957 1.1318733 1.4236999 0.28854552 -389.3321 0 434200 -389.3321 -389.3321 -0.022911432 -0.031916096 -0.015969748 -0.020848452 -389.3321 0 434300 -389.3321 -389.3321 -0.009450051 0.0095362746 -0.028790767 -0.0090956602 -389.3321 0 434345 -389.3321 -389.3321 0.0019638782 -0.0038445771 0.0084994598 0.0012367518 -389.3321 0 Loop time of 0.747227 on 1 procs for 589 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 = -389.331480723 -389.332101195 -389.332101195 Force two-norm initial, final = 0.334431 1.46688e-05 Force max component initial, final = 0.23636 1.02895e-05 Final line search alpha, max atom move = 1 1.02895e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60701 | 0.60701 | 0.60701 | 0.0 | 81.24 Neigh | 0.031483 | 0.031483 | 0.031483 | 0.0 | 4.21 Comm | 0.012917 | 0.012917 | 0.012917 | 0.0 | 1.73 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.07 Other | | 0.09515 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 434345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434345 -389.32753 -389.32753 128.87389 277.08251 -75.189105 184.72827 -389.32753 0 434400 -389.32821 -389.32821 56.122992 74.204854 35.152148 59.011973 -389.32821 0 434500 -389.32825 -389.32825 0.16318005 -0.64513902 0.91008874 0.22459042 -389.32825 0 434600 -389.32825 -389.32825 0.38852714 0.28574505 0.46592494 0.41391142 -389.32825 0 434700 -389.32825 -389.32825 0.0081419306 0.025402766 -0.042142359 0.041165385 -389.32825 0 434800 -389.32825 -389.32825 -0.024285116 -0.029022218 -0.017692318 -0.026140812 -389.32825 0 434818 -389.32825 -389.32825 -0.00049045336 -0.002120124 0.0052776365 -0.0046288726 -389.32825 0 Loop time of 0.610502 on 1 procs for 473 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.327528159 -389.328249251 -389.328249251 Force two-norm initial, final = 0.416957 8.95594e-06 Force max component initial, final = 0.335341 6.39125e-06 Final line search alpha, max atom move = 1 6.39125e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51325 | 0.51325 | 0.51325 | 0.0 | 84.07 Neigh | 0.028025 | 0.028025 | 0.028025 | 0.0 | 4.59 Comm | 0.025546 | 0.025546 | 0.025546 | 0.0 | 4.18 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.07 Other | | 0.04315 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 434818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434818 -389.32925 -389.32925 64.373165 101.93213 -50.48839 141.67575 -389.32925 0 434900 -389.32955 -389.32955 -1.1299661 -1.1044286 -1.3645412 -0.9209286 -389.32955 0 435000 -389.32956 -389.32956 -0.11600776 -0.20235641 0.26416222 -0.40982909 -389.32956 0 435100 -389.32956 -389.32956 -0.022343104 -0.024827593 -0.025545147 -0.016656573 -389.32956 0 435200 -389.32956 -389.32956 -0.051852891 -0.044178502 -0.097079988 -0.014300182 -389.32956 0 435251 -389.32956 -389.32956 0.002742916 0.001282113 0.011014963 -0.004068328 -389.32956 0 Loop time of 0.533195 on 1 procs for 433 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 = -389.329245447 -389.329563632 -389.329563632 Force two-norm initial, final = 0.221932 1.46676e-05 Force max component initial, final = 0.171514 1.33399e-05 Final line search alpha, max atom move = 1 1.33399e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38641 | 0.38641 | 0.38641 | 0.0 | 72.47 Neigh | 0.056974 | 0.056974 | 0.056974 | 0.0 | 10.69 Comm | 0.042768 | 0.042768 | 0.042768 | 0.0 | 8.02 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.07 Other | | 0.0466 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 435251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435251 -389.33019 -389.33019 41.493932 11.374512 -22.557351 135.66464 -389.33019 0 435300 -389.33041 -389.33041 -0.59450452 -4.5354368 -5.3685603 8.1204835 -389.33041 0 435400 -389.33044 -389.33044 0.061718258 0.26152054 -0.038688126 -0.037677644 -389.33044 0 435500 -389.33044 -389.33044 -0.067526522 -0.21142479 -0.26873898 0.27758421 -389.33044 0 435600 -389.33044 -389.33044 -0.11911763 -0.4340531 0.073951121 0.0027490811 -389.33044 0 435700 -389.33044 -389.33044 0.064746824 0.057801492 0.037910161 0.098528818 -389.33044 0 435800 -389.33044 -389.33044 0.010123328 0.021223796 0.00645463 0.0026915565 -389.33044 0 435846 -389.33044 -389.33044 6.939748e-05 -0.00016074206 0.00013188725 0.00023704726 -389.33044 0 Loop time of 0.386996 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 = -389.330189981 -389.330444045 -389.330444045 Force two-norm initial, final = 0.16801 5.11224e-07 Force max component initial, final = 0.164267 2.86964e-07 Final line search alpha, max atom move = 1 2.86964e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31282 | 0.31282 | 0.31282 | 0.0 | 80.83 Neigh | 0.020025 | 0.020025 | 0.020025 | 0.0 | 5.17 Comm | 0.013586 | 0.013586 | 0.013586 | 0.0 | 3.51 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.13 Other | | 0.03996 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 435846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435846 -389.33016 -389.33016 70.673326 38.413317 8.7039613 164.9027 -389.33016 0 435900 -389.33049 -389.33049 0.37438813 -1.5992828 -2.0594375 4.7818847 -389.33049 0 436000 -389.33054 -389.33054 -0.23124303 -0.3138683 -0.35758334 -0.022277449 -389.33054 0 436100 -389.33054 -389.33054 -0.11866162 -0.069865655 -0.068908743 -0.21721045 -389.33054 0 436195 -389.33054 -389.33054 -2.2192485e-05 0.0023371696 -0.0005406364 -0.0018631106 -389.33054 0 Loop time of 0.256644 on 1 procs for 349 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 = -389.330160253 -389.330540701 -389.330540701 Force two-norm initial, final = 0.206182 7.0109e-06 Force max component initial, final = 0.199703 2.83135e-06 Final line search alpha, max atom move = 1 2.83135e-06 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18686 | 0.18686 | 0.18686 | 0.0 | 72.81 Neigh | 0.035473 | 0.035473 | 0.035473 | 0.0 | 13.82 Comm | 0.0098832 | 0.0098832 | 0.0098832 | 0.0 | 3.85 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.12 Other | | 0.02405 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 436195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436195 -389.33013 -389.33013 66.163332 14.735481 41.319175 142.43534 -389.33013 0 436200 -389.33017 -389.33017 62.346458 14.43827 35.017641 137.58346 -389.33017 0 436300 -389.33035 -389.33035 1.6950744 2.2130533 1.4634816 1.4086881 -389.33035 0 436400 -389.33036 -389.33036 1.9521151 1.6194182 1.8920708 2.3448565 -389.33036 0 436500 -389.33036 -389.33036 0.43397481 0.45993892 0.47912001 0.3628655 -389.33036 0 436600 -389.33036 -389.33036 -0.0052836585 -0.035197634 0.10226449 -0.082917827 -389.33036 0 436680 -389.33036 -389.33036 0.00044640537 -0.0001371574 0.00076430306 0.00071207045 -389.33036 0 Loop time of 0.347021 on 1 procs for 485 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 = -389.330125809 -389.330356494 -389.330356494 Force two-norm initial, final = 0.181184 1.31021e-06 Force max component initial, final = 0.172537 9.26065e-07 Final line search alpha, max atom move = 1 9.26065e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27731 | 0.27731 | 0.27731 | 0.0 | 79.91 Neigh | 0.020748 | 0.020748 | 0.020748 | 0.0 | 5.98 Comm | 0.012247 | 0.012247 | 0.012247 | 0.0 | 3.53 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.03 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.13 Other | | 0.03618 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 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 : 436680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436680 -389.33283 -389.33283 -48.133924 -186.74076 68.049778 -25.710791 -389.33283 0 436700 -389.33297 -389.33297 -2.0936447 -16.058019 11.172661 -1.395576 -389.33297 0 436800 -389.33299 -389.33299 -0.39270332 -0.5611099 -1.6172645 1.0002644 -389.33299 0 436900 -389.33299 -389.33299 0.084841867 0.052385702 0.10117952 0.10096038 -389.33299 0 437000 -389.33299 -389.33299 -0.019134263 -0.028281596 -0.041902612 0.012781419 -389.33299 0 437049 -389.33299 -389.33299 -0.002862093 -0.017985869 -0.00022255849 0.0096221487 -389.33299 0 Loop time of 0.248663 on 1 procs for 369 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 = -389.3328316 -389.332985096 -389.332985096 Force two-norm initial, final = 0.244661 2.91365e-05 Force max component initial, final = 0.22625 2.17945e-05 Final line search alpha, max atom move = 1 2.17945e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21079 | 0.21079 | 0.21079 | 0.0 | 84.77 Neigh | 0.0023642 | 0.0023642 | 0.0023642 | 0.0 | 0.95 Comm | 0.0081179 | 0.0081179 | 0.0081179 | 0.0 | 3.26 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.16 Other | | 0.02693 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 437049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437049 -389.34199 -389.34199 -95.777597 -219.46518 82.539289 -150.4069 -389.34199 0 437100 -389.3425 -389.3425 -20.348496 6.6350974 -37.279568 -30.401017 -389.3425 0 437200 -389.34255 -389.34255 -1.1382156 -1.1310707 0.18689172 -2.470468 -389.34255 0 437300 -389.34255 -389.34255 -0.72040892 -0.53182358 0.086774838 -1.716178 -389.34255 0 437400 -389.34255 -389.34255 -0.29077289 -0.18845766 -0.15647654 -0.52738446 -389.34255 0 437500 -389.34255 -389.34255 -0.0037639744 -0.0036594366 -0.0046399678 -0.0029925189 -389.34255 0 437600 -389.34255 -389.34255 9.3030334e-06 -0.0014424941 0.00039510501 0.0010752982 -389.34255 0 437700 -389.34255 -389.34255 -1.790153e-05 -1.1342972e-05 -2.0027564e-05 -2.2334053e-05 -389.34255 0 437800 -389.34255 -389.34255 9.0066751e-08 2.0348676e-07 -1.9917751e-07 2.65891e-07 -389.34255 0 437816 -389.34255 -389.34255 1.858542e-07 -1.0364257e-07 1.8036828e-07 4.808369e-07 -389.34255 0 Loop time of 0.767633 on 1 procs for 767 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 = -389.341987465 -389.342551055 -389.342551055 Force two-norm initial, final = 0.340849 6.37313e-10 Force max component initial, final = 0.265869 5.82525e-10 Final line search alpha, max atom move = 1 5.82525e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65196 | 0.65196 | 0.65196 | 0.0 | 84.93 Neigh | 0.024913 | 0.024913 | 0.024913 | 0.0 | 3.25 Comm | 0.017443 | 0.017443 | 0.017443 | 0.0 | 2.27 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.09 Other | | 0.07243 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 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 : 437816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437816 -389.35684 -389.35684 -86.200518 -129.31512 73.237932 -202.52437 -389.35684 0 437900 -389.35758 -389.35758 -3.5455719 -25.576246 14.268908 0.67062245 -389.35758 0 438000 -389.35762 -389.35762 -0.23277331 -0.6239451 0.32564446 -0.40001929 -389.35762 0 438100 -389.35762 -389.35762 -0.019719276 0.25166394 -0.35232301 0.041501233 -389.35762 0 438200 -389.35762 -389.35762 0.054109954 0.056900551 0.054397129 0.051032182 -389.35762 0 438300 -389.35762 -389.35762 -0.00030110697 -0.0014042299 0.00069707279 -0.00019616383 -389.35762 0 438400 -389.35762 -389.35762 6.3052709e-06 5.3171656e-06 7.5867351e-06 6.011912e-06 -389.35762 0 438459 -389.35762 -389.35762 -2.9911402e-07 2.0961618e-06 -2.596802e-06 -3.9670183e-07 -389.35762 0 Loop time of 0.655013 on 1 procs for 643 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 = -389.35683518 -389.357624332 -389.357624332 Force two-norm initial, final = 0.308904 5.03749e-09 Force max component initial, final = 0.245287 3.14354e-09 Final line search alpha, max atom move = 1 3.14354e-09 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5036 | 0.5036 | 0.5036 | 0.0 | 76.88 Neigh | 0.018009 | 0.018009 | 0.018009 | 0.0 | 2.75 Comm | 0.028561 | 0.028561 | 0.028561 | 0.0 | 4.36 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.10 Other | | 0.1041 | | | 15.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 438459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438459 -389.37367 -389.37367 -94.03322 -75.673652 30.146857 -236.57286 -389.37367 0 438500 -389.3746 -389.3746 7.8385203 7.7394618 6.5306242 9.2454749 -389.3746 0 438600 -389.37473 -389.37473 -0.44137021 0.28847754 -0.67728083 -0.93530733 -389.37473 0 438700 -389.37474 -389.37474 -0.1521737 -0.12456876 -0.084099429 -0.2478529 -389.37474 0 438800 -389.37474 -389.37474 -0.39834919 -0.30709033 -0.65045191 -0.23750533 -389.37474 0 438900 -389.37474 -389.37474 0.00077928993 -0.016966304 0.014371876 0.0049322984 -389.37474 0 438918 -389.37474 -389.37474 0.00064673695 -0.0071062329 0.00070337053 0.0083430732 -389.37474 0 Loop time of 0.315525 on 1 procs for 459 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 = -389.373666164 -389.374737107 -389.374737107 Force two-norm initial, final = 0.309188 1.33825e-05 Force max component initial, final = 0.286453 1.01047e-05 Final line search alpha, max atom move = 1 1.01047e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24565 | 0.24565 | 0.24565 | 0.0 | 77.86 Neigh | 0.026607 | 0.026607 | 0.026607 | 0.0 | 8.43 Comm | 0.011587 | 0.011587 | 0.011587 | 0.0 | 3.67 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.13 Other | | 0.03118 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 438918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438918 -389.38928 -389.38928 -123.66905 -84.913882 -23.097705 -262.99555 -389.38928 0 439000 -389.3907 -389.3907 1.863993 3.4304957 1.5721393 0.58934423 -389.3907 0 439100 -389.39072 -389.39072 0.45158176 1.359097 0.65783966 -0.66219134 -389.39072 0 439200 -389.39073 -389.39073 -0.12513124 -0.14337242 -0.12502329 -0.10699801 -389.39073 0 439300 -389.39073 -389.39073 -0.00025267757 -0.0005698074 0.00011173653 -0.00029996184 -389.39073 0 439400 -389.39073 -389.39073 -2.448827e-06 1.1132457e-05 -1.0651324e-05 -7.827614e-06 -389.39073 0 439420 -389.39073 -389.39073 5.3488829e-06 5.1737821e-06 5.5974096e-06 5.2754571e-06 -389.39073 0 Loop time of 0.347405 on 1 procs for 502 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 = -389.389276656 -389.390725438 -389.390725438 Force two-norm initial, final = 0.343647 1.12363e-08 Force max component initial, final = 0.318357 6.77233e-09 Final line search alpha, max atom move = 1 6.77233e-09 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26771 | 0.26771 | 0.26771 | 0.0 | 77.06 Neigh | 0.032222 | 0.032222 | 0.032222 | 0.0 | 9.27 Comm | 0.012689 | 0.012689 | 0.012689 | 0.0 | 3.65 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.13 Other | | 0.03424 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 439420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439420 -389.40477 -389.40477 -211.96184 -233.27748 -82.479982 -320.12806 -389.40477 0 439500 -389.40708 -389.40708 -7.26097 -7.6927976 2.3196765 -16.409789 -389.40708 0 439600 -389.40713 -389.40713 -0.091229756 -0.2358311 -0.11447485 0.076616676 -389.40713 0 439700 -389.40713 -389.40713 -0.019438035 -0.23723299 0.16542549 0.013493389 -389.40713 0 439800 -389.40713 -389.40713 0.00011048516 0.0016960679 0.00094458403 -0.0023091964 -389.40713 0 439816 -389.40713 -389.40713 0.0021469671 0.0023737075 0.0020201664 0.0020470273 -389.40713 0 Loop time of 0.294784 on 1 procs for 396 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 = -389.404773252 -389.407128109 -389.407128109 Force two-norm initial, final = 0.499268 4.53628e-06 Force max component initial, final = 0.387382 2.87109e-06 Final line search alpha, max atom move = 1 2.87109e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22457 | 0.22457 | 0.22457 | 0.0 | 76.18 Neigh | 0.029415 | 0.029415 | 0.029415 | 0.0 | 9.98 Comm | 0.010966 | 0.010966 | 0.010966 | 0.0 | 3.72 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.13 Other | | 0.02937 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 439816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439816 -389.42389 -389.42389 -216.51521 -242.2104 -89.424667 -317.91055 -389.42389 0 439900 -389.42619 -389.42619 -18.87603 -25.719325 -15.201212 -15.707554 -389.42619 0 440000 -389.42626 -389.42626 3.3266632 2.6772099 4.3129362 2.9898436 -389.42626 0 440100 -389.42626 -389.42626 -0.16506969 0.085729964 -0.065274467 -0.51566458 -389.42626 0 440200 -389.42626 -389.42626 0.066421635 0.082494388 0.059644488 0.057126028 -389.42626 0 440300 -389.42626 -389.42626 -0.010109392 -0.0084597027 -0.010448021 -0.011420453 -389.42626 0 440400 -389.42626 -389.42626 0.00058321435 0.00082389852 0.00088570341 4.0041124e-05 -389.42626 0 440489 -389.42626 -389.42626 0.0012813721 0.0013128653 0.0014256935 0.0011055574 -389.42626 0 Loop time of 0.888484 on 1 procs for 673 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.423886004 -389.426259824 -389.426259824 Force two-norm initial, final = 0.506029 2.71455e-06 Force max component initial, final = 0.384505 1.72324e-06 Final line search alpha, max atom move = 1 1.72324e-06 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74583 | 0.74583 | 0.74583 | 0.0 | 83.94 Neigh | 0.03299 | 0.03299 | 0.03299 | 0.0 | 3.71 Comm | 0.047495 | 0.047495 | 0.047495 | 0.0 | 5.35 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.07 Other | | 0.06142 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 Neighbor list builds = 90 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 : 440489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440489 -389.44379 -389.44379 -222.8718 -194.80344 -66.877646 -406.93432 -389.44379 0 440500 -389.44554 -389.44554 -193.85886 -151.21166 -101.48132 -328.88361 -389.44554 0 440600 -389.44782 -389.44782 7.8039153 2.7821556 4.299395 16.330195 -389.44782 0 440700 -389.4479 -389.4479 0.93590329 1.155767 0.72415037 0.92779247 -389.4479 0 440800 -389.44791 -389.44791 -0.49372238 -0.33934471 -0.79525718 -0.34656527 -389.44791 0 440900 -389.44791 -389.44791 -0.045537892 -0.076166959 -0.02895874 -0.031487978 -389.44791 0 440960 -389.44791 -389.44791 2.0413447e-06 5.0509775e-05 3.1283983e-05 -7.5669724e-05 -389.44791 0 Loop time of 0.727161 on 1 procs for 471 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 = -389.443786827 -389.447906445 -389.447906445 Force two-norm initial, final = 0.561272 1.47748e-06 Force max component initial, final = 0.491937 4.07006e-07 Final line search alpha, max atom move = 1 4.07006e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54206 | 0.54206 | 0.54206 | 0.0 | 74.54 Neigh | 0.10253 | 0.10253 | 0.10253 | 0.0 | 14.10 Comm | 0.049059 | 0.049059 | 0.049059 | 0.0 | 6.75 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.06 Other | | 0.03297 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14569 ave 14569 max 14569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14569 Ave neighs/atom = 125.595 Neighbor list builds = 150 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440960 -389.46974 -389.46974 -259.97544 -161.51759 -44.716866 -573.69188 -389.46974 0 441000 -389.47457 -389.47457 -47.129066 -49.51481 -45.93335 -45.939036 -389.47457 0 441100 -389.47563 -389.47563 3.7004841 7.8884025 -2.9332248 6.1462747 -389.47563 0 441200 -389.47565 -389.47565 9.1882401 11.012488 12.445444 4.1067884 -389.47565 0 441300 -389.47565 -389.47565 -0.45190757 -1.293757 -0.52513484 0.4631691 -389.47565 0 441400 -389.47565 -389.47565 -0.0013771301 -0.00027377829 -0.00035625514 -0.0035013568 -389.47565 0 441472 -389.47565 -389.47565 0.0039094859 0.0054827838 0.0015525012 0.0046931727 -389.47565 0 Loop time of 0.774115 on 1 procs for 512 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 = -389.469743915 -389.475650076 -389.475650076 Force two-norm initial, final = 0.731223 8.98848e-06 Force max component initial, final = 0.693017 6.61664e-06 Final line search alpha, max atom move = 1 6.61664e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61339 | 0.61339 | 0.61339 | 0.0 | 79.24 Neigh | 0.095198 | 0.095198 | 0.095198 | 0.0 | 12.30 Comm | 0.026654 | 0.026654 | 0.026654 | 0.0 | 3.44 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.07 Other | | 0.03828 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14601 ave 14601 max 14601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14601 Ave neighs/atom = 125.871 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 : 441472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441472 -389.49863 -389.49863 -187.72743 -93.78331 -22.538448 -446.86052 -389.49863 0 441500 -389.50066 -389.50066 -6.3516332 -3.1129828 -3.6650676 -12.276849 -389.50066 0 441600 -389.50124 -389.50124 1.0019646 1.109298 0.88805736 1.0085385 -389.50124 0 441700 -389.50124 -389.50124 -0.029535949 -0.17896566 0.23011131 -0.13975351 -389.50124 0 441800 -389.50124 -389.50124 -0.015950323 -0.039394299 -0.069424371 0.0609677 -389.50124 0 441900 -389.50124 -389.50124 -0.00042922007 -0.013110076 -0.0014691067 0.013291522 -389.50124 0 441917 -389.50124 -389.50124 -4.1300248e-05 0.0039780979 -0.0022208255 -0.0018811732 -389.50124 0 Loop time of 0.690538 on 1 procs for 445 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.498628312 -389.501240062 -389.501240062 Force two-norm initial, final = 0.559602 6.23759e-06 Force max component initial, final = 0.539397 4.79919e-06 Final line search alpha, max atom move = 1 4.79919e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48293 | 0.48293 | 0.48293 | 0.0 | 69.93 Neigh | 0.070512 | 0.070512 | 0.070512 | 0.0 | 10.21 Comm | 0.050328 | 0.050328 | 0.050328 | 0.0 | 7.29 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.07 Other | | 0.08622 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 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 : 441917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441917 -389.51522 -389.51522 -108.34668 -52.105664 -3.531835 -269.40253 -389.51522 0 442000 -389.51599 -389.51599 -3.431588 19.83942 -39.07987 8.9456861 -389.51599 0 442100 -389.51602 -389.51602 -0.25062684 -2.5992954 3.585002 -1.7375871 -389.51602 0 442200 -389.51602 -389.51602 -0.020168655 -0.06255132 0.06649876 -0.064453405 -389.51602 0 442300 -389.51602 -389.51602 0.14876363 0.058612338 0.13374533 0.25393322 -389.51602 0 442400 -389.51602 -389.51602 0.013373463 0.006001857 0.029618396 0.0045001358 -389.51602 0 442500 -389.51602 -389.51602 0.00023998698 -0.0025284289 0.008512112 -0.0052637222 -389.51602 0 442600 -389.51602 -389.51602 0.0033631439 0.012347628 -0.0012473098 -0.0010108864 -389.51602 0 442700 -389.51602 -389.51602 -0.00011711651 -0.00021687825 -0.00021524063 8.0769355e-05 -389.51602 0 442800 -389.51602 -389.51602 -6.365648e-06 -5.8591623e-06 -7.4014979e-06 -5.8362837e-06 -389.51602 0 442822 -389.51602 -389.51602 -9.1983088e-07 -5.2508188e-07 -6.5599626e-06 4.3255518e-06 -389.51602 0 Loop time of 1.29193 on 1 procs for 905 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 = -389.515218839 -389.516017383 -389.516017383 Force two-norm initial, final = 0.335582 1.02839e-08 Force max component initial, final = 0.325059 7.91255e-09 Final line search alpha, max atom move = 1 7.91255e-09 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99252 | 0.99252 | 0.99252 | 0.0 | 76.82 Neigh | 0.029258 | 0.029258 | 0.029258 | 0.0 | 2.26 Comm | 0.052891 | 0.052891 | 0.052891 | 0.0 | 4.09 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.08 Other | | 0.2161 | | | 16.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 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 : 442822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442822 -389.51641 -389.51641 -76.178817 -71.351591 -35.336456 -121.84841 -389.51641 0 442900 -389.51653 -389.51653 -0.84918529 -0.77466706 -1.7940724 0.021183605 -389.51653 0 443000 -389.51654 -389.51654 -0.64408632 -0.62602997 -0.36760117 -0.93862783 -389.51654 0 443100 -389.51654 -389.51654 -1.0220911 -1.2422648 -0.71528574 -1.1087227 -389.51654 0 443200 -389.51654 -389.51654 -0.60627356 -0.50400956 -0.66715898 -0.64765214 -389.51654 0 443300 -389.51654 -389.51654 -0.24234557 -0.27738355 -0.17226134 -0.27739183 -389.51654 0 443400 -389.51654 -389.51654 -0.082773846 0.17978443 -0.21868453 -0.20942143 -389.51654 0 443500 -389.51654 -389.51654 -0.058205706 -0.042874994 -0.013688005 -0.11805412 -389.51654 0 443600 -389.51654 -389.51654 -0.0032882288 0.021256136 -0.030463215 -0.00065760698 -389.51654 0 443700 -389.51654 -389.51654 7.9882275e-05 5.7480426e-05 9.3623846e-05 8.8542553e-05 -389.51654 0 443719 -389.51654 -389.51654 2.3522127e-07 -5.8618884e-06 5.8398353e-06 7.2771695e-07 -389.51654 0 Loop time of 1.27866 on 1 procs for 897 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.516411385 -389.51653676 -389.51653676 Force two-norm initial, final = 0.17667 7.43663e-08 Force max component initial, final = 0.146992 1.44233e-08 Final line search alpha, max atom move = 1 1.44233e-08 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0568 | 1.0568 | 1.0568 | 0.0 | 82.65 Neigh | 0.017562 | 0.017562 | 0.017562 | 0.0 | 1.37 Comm | 0.061534 | 0.061534 | 0.061534 | 0.0 | 4.81 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.07 Other | | 0.1416 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 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 : 443719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443719 -389.50464 -389.50464 -75.023175 -117.69941 -103.06303 -4.307079 -389.50464 0 443800 -389.50466 -389.50466 4.7035611e-05 0.0006518696 -0.00040490464 -0.00010585812 -389.50466 0 443900 -389.50466 -389.50466 -1.0212122e-06 -4.1314296e-06 -3.1060416e-08 1.0988535e-06 -389.50466 0 444000 -389.50466 -389.50466 4.4463465e-09 3.655294e-09 -2.1236966e-09 1.1807442e-08 -389.50466 0 444100 -389.50466 -389.50466 -1.5548513e-10 -5.8871059e-10 -3.2653589e-09 3.3876141e-09 -389.50466 0 444107 -389.50466 -389.50466 4.8161839e-10 -6.3028455e-10 2.1634281e-09 -8.8288394e-11 -389.50466 0 Loop time of 0.553858 on 1 procs for 388 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 = -389.504635707 -389.504658626 -389.504658626 Force two-norm initial, final = 0.189186 3.32163e-12 Force max component initial, final = 0.14197 2.60949e-12 Final line search alpha, max atom move = 1 2.60949e-12 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45014 | 0.45014 | 0.45014 | 0.0 | 81.27 Neigh | 0.019178 | 0.019178 | 0.019178 | 0.0 | 3.46 Comm | 0.021304 | 0.021304 | 0.021304 | 0.0 | 3.85 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.10 Other | | 0.06257 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 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 : 444107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444107 -389.48319 -389.48319 -22.128279 -84.944774 -106.61837 125.1783 -389.48319 0 444200 -389.4835 -389.4835 2.2976795 3.9887357 3.3592169 -0.45491416 -389.4835 0 444300 -389.4835 -389.4835 1.8614103 2.6243068 1.5644338 1.3954903 -389.4835 0 444400 -389.4835 -389.4835 1.1153605 1.2077635 0.41592121 1.7223968 -389.4835 0 444500 -389.4835 -389.4835 -0.025776039 0.21617306 0.070922899 -0.36442407 -389.4835 0 444600 -389.4835 -389.4835 -0.00011761608 0.0010637117 0.0010378646 -0.0024544246 -389.4835 0 444631 -389.4835 -389.4835 7.6584335e-05 9.5046338e-05 -1.2097371e-05 0.00014680404 -389.4835 0 Loop time of 0.741203 on 1 procs for 524 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 = -389.483191677 -389.483504563 -389.483504563 Force two-norm initial, final = 0.228089 7.86171e-07 Force max component initial, final = 0.150977 1.77016e-07 Final line search alpha, max atom move = 1 1.77016e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63298 | 0.63298 | 0.63298 | 0.0 | 85.40 Neigh | 0.013789 | 0.013789 | 0.013789 | 0.0 | 1.86 Comm | 0.027958 | 0.027958 | 0.027958 | 0.0 | 3.77 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.07 Other | | 0.06586 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 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 : 444631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444631 -389.45552 -389.45552 54.997482 -1.8992367 -74.071652 240.96334 -389.45552 0 444700 -389.45642 -389.45642 -15.521815 -7.5164046 -22.459393 -16.589648 -389.45642 0 444800 -389.45647 -389.45647 0.18323713 0.20592102 0.16716763 0.17662273 -389.45647 0 444900 -389.45647 -389.45647 0.3353821 0.41051606 0.59834601 -0.0027157802 -389.45647 0 445000 -389.45647 -389.45647 -0.36638702 -0.6071216 -0.30241549 -0.18962398 -389.45647 0 445100 -389.45647 -389.45647 -0.021582924 -0.011296013 -0.04191488 -0.01153788 -389.45647 0 445200 -389.45647 -389.45647 0.00048421144 -0.00011347558 0.00068608777 0.00088002212 -389.45647 0 445300 -389.45647 -389.45647 -0.00013132327 -0.00013732682 -0.00014744223 -0.00010920076 -389.45647 0 445397 -389.45647 -389.45647 2.232782e-09 -6.4843994e-07 6.9636687e-07 -4.1228591e-08 -389.45647 0 Loop time of 0.844666 on 1 procs for 766 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 = -389.455523244 -389.456465267 -389.456465267 Force two-norm initial, final = 0.314276 1.25521e-09 Force max component initial, final = 0.290628 8.40156e-10 Final line search alpha, max atom move = 1 8.40156e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69177 | 0.69177 | 0.69177 | 0.0 | 81.90 Neigh | 0.017724 | 0.017724 | 0.017724 | 0.0 | 2.10 Comm | 0.017968 | 0.017968 | 0.017968 | 0.0 | 2.13 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.09 Other | | 0.1163 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14613 ave 14613 max 14613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14613 Ave neighs/atom = 125.974 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 : 445397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445397 -389.42643 -389.42643 138.77261 115.4419 -32.62235 333.49826 -389.42643 0 445400 -389.42655 -389.42655 98.883536 96.24526 89.652198 110.75315 -389.42655 0 445500 -389.42817 -389.42817 -10.935997 -3.243545 -4.4409463 -25.123499 -389.42817 0 445600 -389.42819 -389.42819 0.64070576 -0.061294901 1.1570676 0.82634457 -389.42819 0 445700 -389.42819 -389.42819 0.060135152 0.044404916 -0.066324434 0.20232497 -389.42819 0 445800 -389.42819 -389.42819 0.00083965103 -3.0919399e-05 0.0016140508 0.00093582169 -389.42819 0 445900 -389.42819 -389.42819 0.00098025509 0.00023800871 0.001048347 0.0016544096 -389.42819 0 445951 -389.42819 -389.42819 -1.5366149e-05 -1.5577321e-05 -1.1559487e-05 -1.8961639e-05 -389.42819 0 Loop time of 0.412099 on 1 procs for 554 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.426434278 -389.428185132 -389.428185132 Force two-norm initial, final = 0.439978 3.80977e-08 Force max component initial, final = 0.402294 2.2869e-08 Final line search alpha, max atom move = 1 2.2869e-08 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33591 | 0.33591 | 0.33591 | 0.0 | 81.51 Neigh | 0.023076 | 0.023076 | 0.023076 | 0.0 | 5.60 Comm | 0.013436 | 0.013436 | 0.013436 | 0.0 | 3.26 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.13 Other | | 0.03904 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 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 : 445951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445951 -389.40194 -389.40194 225.33014 254.88074 8.3658827 412.7438 -389.40194 0 446000 -389.40442 -389.40442 25.595779 30.467802 41.966074 4.3534602 -389.40442 0 446100 -389.40463 -389.40463 -6.9762011 -2.2370424 -8.6877795 -10.003781 -389.40463 0 446200 -389.40464 -389.40464 -0.42453649 0.9888373 0.56646533 -2.8289121 -389.40464 0 446300 -389.40464 -389.40464 -0.10239875 -0.013489196 -0.2258768 -0.067830268 -389.40464 0 446400 -389.40464 -389.40464 -0.0029837887 -0.0030315642 -0.002139194 -0.0037806078 -389.40464 0 446425 -389.40464 -389.40464 0.0013319978 0.0060807648 -0.00147961 -0.00060516136 -389.40464 0 Loop time of 0.52406 on 1 procs for 474 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 = -389.401939185 -389.404639557 -389.404639557 Force two-norm initial, final = 0.597469 7.68132e-06 Force max component initial, final = 0.498041 7.33998e-06 Final line search alpha, max atom move = 1 7.33998e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32693 | 0.32693 | 0.32693 | 0.0 | 62.38 Neigh | 0.11702 | 0.11702 | 0.11702 | 0.0 | 22.33 Comm | 0.042008 | 0.042008 | 0.042008 | 0.0 | 8.02 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.09 Other | | 0.03752 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 Neighbor list builds = 116 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 : 446425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446425 -389.38732 -389.38732 254.7503 292.82755 22.12349 449.29986 -389.38732 0 446500 -389.39008 -389.39008 -4.2202583 -14.002432 -0.30683929 1.6484966 -389.39008 0 446600 -389.39042 -389.39042 2.8497029 7.3295169 -1.9648866 3.1844783 -389.39042 0 446700 -389.39042 -389.39042 -0.76620701 -0.83217061 -0.34811779 -1.1183326 -389.39042 0 446800 -389.39042 -389.39042 -0.022865401 0.10554593 -0.036310623 -0.13783151 -389.39042 0 446900 -389.39042 -389.39042 0.093494349 0.14348989 0.063547047 0.073446108 -389.39042 0 447000 -389.39042 -389.39042 9.5961527e-05 -0.00015334931 5.6148542e-05 0.00038508535 -389.39042 0 447100 -389.39042 -389.39042 1.4079805e-05 -3.9031174e-05 1.8584885e-05 6.2685705e-05 -389.39042 0 447198 -389.39042 -389.39042 -1.2617491e-07 1.6479743e-06 -1.6514522e-06 -3.750469e-07 -389.39042 0 Loop time of 0.877227 on 1 procs for 773 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.387319764 -389.390419857 -389.390419857 Force two-norm initial, final = 0.658102 2.87071e-09 Force max component initial, final = 0.542424 1.99555e-09 Final line search alpha, max atom move = 1 1.99555e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74629 | 0.74629 | 0.74629 | 0.0 | 85.07 Neigh | 0.028926 | 0.028926 | 0.028926 | 0.0 | 3.30 Comm | 0.018538 | 0.018538 | 0.018538 | 0.0 | 2.11 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.08 Other | | 0.0826 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 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 : 447198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447198 -389.381 -389.381 212.6712 212.31323 3.4887855 422.21159 -389.381 0 447200 -389.38114 -389.38114 -23.748097 -20.868176 -9.7836456 -40.59247 -389.38114 0 447300 -389.38345 -389.38345 6.7576555 6.8902212 7.0724557 6.3102895 -389.38345 0 447400 -389.38349 -389.38349 0.81723705 1.0527288 1.4324822 -0.033499889 -389.38349 0 447500 -389.38349 -389.38349 1.2830225 0.33075982 1.7948672 1.7234404 -389.38349 0 447600 -389.38349 -389.38349 -0.0019649942 -0.0031835864 0.00079316613 -0.0035045622 -389.38349 0 447696 -389.38349 -389.38349 8.6438559e-06 -2.1985077e-05 -1.1052023e-05 5.8968668e-05 -389.38349 0 Loop time of 0.689607 on 1 procs for 498 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 = -389.38099712 -389.38349406 -389.38349406 Force two-norm initial, final = 0.578374 8.80979e-07 Force max component initial, final = 0.510023 2.01346e-07 Final line search alpha, max atom move = 1 2.01346e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5428 | 0.5428 | 0.5428 | 0.0 | 78.71 Neigh | 0.070396 | 0.070396 | 0.070396 | 0.0 | 10.21 Comm | 0.011883 | 0.011883 | 0.011883 | 0.0 | 1.72 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.06 Other | | 0.06399 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14487 ave 14487 max 14487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14487 Ave neighs/atom = 124.888 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 : 447696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447696 -389.38147 -389.38147 234.35372 316.29095 6.7817499 379.98847 -389.38147 0 447700 -389.38175 -389.38175 -86.125691 -81.130453 -321.38806 144.14144 -389.38175 0 447800 -389.38328 -389.38328 -0.083393773 2.3277859 -3.4682875 0.89032022 -389.38328 0 447900 -389.38331 -389.38331 0.47389827 0.34575655 0.76355071 0.31238753 -389.38331 0 448000 -389.38331 -389.38331 0.029841507 0.3130431 -0.22298835 -0.00053022455 -389.38331 0 448100 -389.38331 -389.38331 0.051042226 0.1894119 -0.097461596 0.061176369 -389.38331 0 448200 -389.38331 -389.38331 0.04865046 0.048920728 0.039703748 0.057326903 -389.38331 0 448300 -389.38331 -389.38331 -0.0068789861 -0.0020248946 -0.014881825 -0.0037302388 -389.38331 0 448367 -389.38331 -389.38331 0.0063324769 0.005548039 0.0053645329 0.0080848588 -389.38331 0 Loop time of 0.879212 on 1 procs for 671 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 = -389.381469232 -389.383310519 -389.383310519 Force two-norm initial, final = 0.60339 1.38675e-05 Force max component initial, final = 0.459256 9.77081e-06 Final line search alpha, max atom move = 1 9.77081e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72258 | 0.72258 | 0.72258 | 0.0 | 82.18 Neigh | 0.035693 | 0.035693 | 0.035693 | 0.0 | 4.06 Comm | 0.062431 | 0.062431 | 0.062431 | 0.0 | 7.10 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.07 Other | | 0.05778 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14479 ave 14479 max 14479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14479 Ave neighs/atom = 124.819 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 : 448367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448367 -389.38763 -389.38763 165.6461 241.9646 -1.3678465 256.34155 -389.38763 0 448400 -389.3883 -389.3883 -7.1766398 -11.912598 -1.750599 -7.866722 -389.3883 0 448500 -389.3884 -389.3884 -0.075179439 0.5376014 -0.50644243 -0.25669729 -389.3884 0 448600 -389.3884 -389.3884 0.035503087 0.031841147 0.024081353 0.050586761 -389.3884 0 448700 -389.3884 -389.3884 6.1134046e-05 0.00014447134 0.00020653594 -0.00016760514 -389.3884 0 448701 -389.3884 -389.3884 -0.0030424402 -0.003144484 -0.002766632 -0.0032162046 -389.3884 0 Loop time of 0.433291 on 1 procs for 334 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.387628135 -389.388399812 -389.388399812 Force two-norm initial, final = 0.429825 6.43756e-06 Force max component initial, final = 0.309959 3.88881e-06 Final line search alpha, max atom move = 1 3.88881e-06 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35901 | 0.35901 | 0.35901 | 0.0 | 82.86 Neigh | 0.027045 | 0.027045 | 0.027045 | 0.0 | 6.24 Comm | 0.019938 | 0.019938 | 0.019938 | 0.0 | 4.60 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.07 Other | | 0.02692 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14463 ave 14463 max 14463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14463 Ave neighs/atom = 124.681 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 : 448701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448701 -389.39178 -389.39178 69.016904 29.113252 -2.5350845 180.47254 -389.39178 0 448800 -389.39208 -389.39208 0.1226352 0.525032 0.2471115 -0.4042379 -389.39208 0 448900 -389.39208 -389.39208 -0.39588996 -0.30403977 -0.06273611 -0.82089398 -389.39208 0 449000 -389.39208 -389.39208 -0.0075859444 -0.28994662 0.029317842 0.23787094 -389.39208 0 449100 -389.39208 -389.39208 -0.19141273 -0.19119237 -0.18241496 -0.20063086 -389.39208 0 449127 -389.39208 -389.39208 -0.0029014174 0.012709199 -0.0048078835 -0.016605568 -389.39208 0 Loop time of 0.330898 on 1 procs for 426 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.391777156 -389.392079058 -389.392079058 Force two-norm initial, final = 0.222735 2.95698e-05 Force max component initial, final = 0.218284 2.00816e-05 Final line search alpha, max atom move = 1 2.00816e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23328 | 0.23328 | 0.23328 | 0.0 | 70.50 Neigh | 0.044577 | 0.044577 | 0.044577 | 0.0 | 13.47 Comm | 0.022713 | 0.022713 | 0.022713 | 0.0 | 6.86 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.11 Other | | 0.02989 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14463 ave 14463 max 14463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14463 Ave neighs/atom = 124.681 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 : 449127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449127 -389.39168 -389.39168 76.686216 25.280108 6.9129516 197.86559 -389.39168 0 449200 -389.39201 -389.39201 3.1117939 3.7425576 3.5067104 2.0861138 -389.39201 0 449300 -389.39203 -389.39203 0.66363484 0.92980986 1.103721 -0.042626357 -389.39203 0 449400 -389.39203 -389.39203 0.63270875 0.20536041 0.7483937 0.94437214 -389.39203 0 449500 -389.39203 -389.39203 1.9707319 1.6991399 1.9690706 2.2439851 -389.39203 0 449578 -389.39203 -389.39203 0.00013020285 0.00038007836 -0.0023919771 0.0024025073 -389.39203 0 Loop time of 0.370969 on 1 procs for 451 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.391676865 -389.392029509 -389.392029509 Force two-norm initial, final = 0.242632 5.56958e-06 Force max component initial, final = 0.239357 2.90577e-06 Final line search alpha, max atom move = 1 2.90577e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2835 | 0.2835 | 0.2835 | 0.0 | 76.42 Neigh | 0.016616 | 0.016616 | 0.016616 | 0.0 | 4.48 Comm | 0.041396 | 0.041396 | 0.041396 | 0.0 | 11.16 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.11 Other | | 0.02898 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 449578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449578 -389.38841 -389.38841 88.830626 31.77878 16.884347 217.82875 -389.38841 0 449600 -389.38873 -389.38873 -22.139905 34.5056 -5.1781023 -95.747212 -389.38873 0 449700 -389.38885 -389.38885 -0.57105654 -0.72754018 -0.39951067 -0.58611879 -389.38885 0 449800 -389.38885 -389.38885 0.47381359 0.42152984 0.61016344 0.3897475 -389.38885 0 449900 -389.38885 -389.38885 0.030620543 0.024843899 0.059970341 0.0070473895 -389.38885 0 450000 -389.38885 -389.38885 0.069776374 0.073420825 0.070237117 0.065671181 -389.38885 0 450041 -389.38885 -389.38885 -6.7136545e-05 4.0559271e-06 -6.2089503e-05 -0.00014337606 -389.38885 0 Loop time of 0.594728 on 1 procs for 463 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 = -389.388412928 -389.388847744 -389.388847744 Force two-norm initial, final = 0.268211 4.9501e-07 Force max component initial, final = 0.263554 1.73436e-07 Final line search alpha, max atom move = 1 1.73436e-07 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46812 | 0.46812 | 0.46812 | 0.0 | 78.71 Neigh | 0.057037 | 0.057037 | 0.057037 | 0.0 | 9.59 Comm | 0.010418 | 0.010418 | 0.010418 | 0.0 | 1.75 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.07 Other | | 0.05863 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 450041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450041 -389.38389 -389.38389 27.271275 -103.70243 21.982965 163.53329 -389.38389 0 450100 -389.38411 -389.38411 21.084517 18.885841 39.456405 4.9113053 -389.38411 0 450200 -389.38413 -389.38413 1.4352391 1.9637785 2.2868925 0.055046357 -389.38413 0 450300 -389.38413 -389.38413 0.35534537 0.96113693 0.38344101 -0.27854182 -389.38413 0 450400 -389.38413 -389.38413 1.6910852 1.3816894 2.1291928 1.5623733 -389.38413 0 450500 -389.38413 -389.38413 0.30255299 0.17167141 0.43400009 0.30198747 -389.38413 0 450600 -389.38413 -389.38413 0.010394438 -0.015281473 0.016224037 0.030240752 -389.38413 0 450606 -389.38413 -389.38413 0.01435043 0.0054674578 0.0078262446 0.029757588 -389.38413 0 Loop time of 0.380308 on 1 procs for 565 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.383892442 -389.384126877 -389.384126877 Force two-norm initial, final = 0.236954 4.07417e-05 Force max component initial, final = 0.197904 3.60032e-05 Final line search alpha, max atom move = 1 3.60032e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31019 | 0.31019 | 0.31019 | 0.0 | 81.56 Neigh | 0.01658 | 0.01658 | 0.01658 | 0.0 | 4.36 Comm | 0.01344 | 0.01344 | 0.01344 | 0.0 | 3.53 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.03 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.15 Other | | 0.03942 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 450606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450606 -389.3824 -389.3824 -70.156327 -263.71306 25.475508 27.768572 -389.3824 0 450700 -389.38261 -389.38261 0.0059754781 -0.0068774719 0.015809534 0.0089943723 -389.38261 0 450800 -389.38261 -389.38261 -5.3485224e-05 -0.00011249817 -0.00016088502 0.00011292751 -389.38261 0 450900 -389.38261 -389.38261 2.9917432e-07 1.7041269e-06 2.4468542e-06 -3.2534582e-06 -389.38261 0 451000 -389.38261 -389.38261 8.5885847e-08 -1.2095946e-07 -3.5953893e-07 7.3815593e-07 -389.38261 0 451019 -389.38261 -389.38261 -4.3841648e-07 -6.5193734e-07 -3.3935166e-07 -3.2396044e-07 -389.38261 0 Loop time of 0.293965 on 1 procs for 413 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.382400003 -389.382612942 -389.382612942 Force two-norm initial, final = 0.324786 9.82433e-10 Force max component initial, final = 0.319172 7.89246e-10 Final line search alpha, max atom move = 1 7.89246e-10 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25578 | 0.25578 | 0.25578 | 0.0 | 87.01 Neigh | 0.003433 | 0.003433 | 0.003433 | 0.0 | 1.17 Comm | 0.0082417 | 0.0082417 | 0.0082417 | 0.0 | 2.80 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.12 Other | | 0.02608 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 451019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451019 -389.38503 -389.38503 -82.99289 -214.51153 37.272298 -71.739442 -389.38503 0 451100 -389.38533 -389.38533 -0.038846171 -0.13903291 0.11252327 -0.090028878 -389.38533 0 451200 -389.38533 -389.38533 -0.1507136 -0.066790195 -0.13015739 -0.25519321 -389.38533 0 451300 -389.38533 -389.38533 -0.079804336 -0.15054424 -0.080840838 -0.008027931 -389.38533 0 451313 -389.38533 -389.38533 0.0068952925 0.0094856997 0.011112921 8.725668e-05 -389.38533 0 Loop time of 0.350934 on 1 procs for 294 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385027244 -389.385332071 -389.385332071 Force two-norm initial, final = 0.281022 3.27011e-05 Force max component initial, final = 0.259596 1.34443e-05 Final line search alpha, max atom move = 1 1.34443e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31046 | 0.31046 | 0.31046 | 0.0 | 88.47 Neigh | 0.0031979 | 0.0031979 | 0.0031979 | 0.0 | 0.91 Comm | 0.00632 | 0.00632 | 0.00632 | 0.0 | 1.80 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.08 Other | | 0.03063 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 451313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451313 -389.38966 -389.38966 -96.145897 -179.55435 41.766717 -150.65006 -389.38966 0 451400 -389.39014 -389.39014 -0.27234325 -0.6527271 -0.16461792 0.00031525224 -389.39014 0 451500 -389.39015 -389.39015 -0.39489227 -0.068935562 -0.97228752 -0.14345372 -389.39015 0 451600 -389.39015 -389.39015 -0.020358879 0.0017104501 -0.10787836 0.045091269 -389.39015 0 451700 -389.39015 -389.39015 -0.046001638 -0.057155804 -0.043787733 -0.037061376 -389.39015 0 451733 -389.39015 -389.39015 -0.00064900427 -0.00098797747 4.242494e-06 -0.00096327782 -389.39015 0 Loop time of 0.281826 on 1 procs for 420 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 = -389.389663526 -389.390151445 -389.390151445 Force two-norm initial, final = 0.29249 2.80156e-06 Force max component initial, final = 0.217261 1.19548e-06 Final line search alpha, max atom move = 1 1.19548e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22315 | 0.22315 | 0.22315 | 0.0 | 79.18 Neigh | 0.020053 | 0.020053 | 0.020053 | 0.0 | 7.12 Comm | 0.010072 | 0.010072 | 0.010072 | 0.0 | 3.57 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.14 Other | | 0.02809 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 451733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451733 -389.39839 -389.39839 -154.72977 -269.72919 25.046831 -219.50695 -389.39839 0 451800 -389.39934 -389.39934 -6.7653405 -3.8413358 -6.6604762 -9.7942096 -389.39934 0 451900 -389.39935 -389.39935 -0.31952788 -0.42724701 -0.37431101 -0.15702562 -389.39935 0 452000 -389.39935 -389.39935 -0.028146617 0.060862461 -0.057760615 -0.087541699 -389.39935 0 452100 -389.39935 -389.39935 0.0054495984 0.012758626 -0.0038641585 0.0074543273 -389.39935 0 452109 -389.39935 -389.39935 -0.0021042915 -0.0090149436 -7.0756377e-05 0.0027728256 -389.39935 0 Loop time of 0.233341 on 1 procs for 376 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 = -389.398389176 -389.399353688 -389.399353688 Force two-norm initial, final = 0.427044 1.65915e-05 Force max component initial, final = 0.326313 1.0906e-05 Final line search alpha, max atom move = 1 1.0906e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18842 | 0.18842 | 0.18842 | 0.0 | 80.75 Neigh | 0.013056 | 0.013056 | 0.013056 | 0.0 | 5.60 Comm | 0.0082459 | 0.0082459 | 0.0082459 | 0.0 | 3.53 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.03 Modify | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.14 Other | | 0.02323 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 Neighbor list builds = 43 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 : 452109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452109 -389.41341 -389.41341 -113.43864 -190.77322 46.162697 -195.7054 -389.41341 0 452200 -389.4142 -389.4142 46.141215 79.908508 23.069153 35.445982 -389.4142 0 452300 -389.41422 -389.41422 -1.1947024 -0.10681602 -2.646401 -0.8308902 -389.41422 0 452400 -389.41422 -389.41422 -1.4031232 -1.8892275 -0.10574156 -2.2144005 -389.41422 0 452500 -389.41422 -389.41422 0.63840179 0.94604092 0.42318007 0.54598438 -389.41422 0 452600 -389.41422 -389.41422 -0.0061737909 -0.0092932578 -0.075574241 0.066346126 -389.41422 0 452700 -389.41422 -389.41422 -0.011716609 -0.0048245179 -0.014378734 -0.015946574 -389.41422 0 452800 -389.41422 -389.41422 0.0047182924 0.0059216776 0.0044199375 0.0038132621 -389.41422 0 452900 -389.41422 -389.41422 1.41679e-07 -3.333832e-06 -2.2142005e-07 3.9802891e-06 -389.41422 0 452938 -389.41422 -389.41422 5.2718014e-07 2.7531076e-06 -9.5020573e-07 -2.2136148e-07 -389.41422 0 Loop time of 0.516813 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 = -389.413406919 -389.414219405 -389.414219405 Force two-norm initial, final = 0.34053 3.59387e-09 Force max component initial, final = 0.23669 3.32942e-09 Final line search alpha, max atom move = 1 3.32942e-09 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42864 | 0.42864 | 0.42864 | 0.0 | 82.94 Neigh | 0.015327 | 0.015327 | 0.015327 | 0.0 | 2.97 Comm | 0.017678 | 0.017678 | 0.017678 | 0.0 | 3.42 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.14 Other | | 0.05431 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 452938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452938 -389.43131 -389.43131 -38.2238 -62.822198 79.1548 -131.004 -389.43131 0 453000 -389.43171 -389.43171 -2.5814524 -3.1227512 -2.1500135 -2.4715923 -389.43171 0 453100 -389.43172 -389.43172 0.26761101 0.039052591 0.15412992 0.60965051 -389.43172 0 453200 -389.43172 -389.43172 0.63463694 0.46418217 0.78675939 0.65296928 -389.43172 0 453300 -389.43172 -389.43172 0.027501544 0.028992801 0.077774904 -0.024263072 -389.43172 0 453343 -389.43172 -389.43172 0.0042711651 -0.015517821 0.012306355 0.016024961 -389.43172 0 Loop time of 0.427951 on 1 procs for 405 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431313937 -389.431720427 -389.431720427 Force two-norm initial, final = 0.204367 3.54113e-05 Force max component initial, final = 0.158399 1.93786e-05 Final line search alpha, max atom move = 1 1.93786e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34204 | 0.34204 | 0.34204 | 0.0 | 79.92 Neigh | 0.016315 | 0.016315 | 0.016315 | 0.0 | 3.81 Comm | 0.0181 | 0.0181 | 0.0181 | 0.0 | 4.23 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.09 Other | | 0.05103 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453343 -389.44827 -389.44827 12.487471 16.002169 87.671772 -66.211526 -389.44827 0 453400 -389.4484 -389.4484 -0.14692441 -0.97255547 0.2557418 0.27604043 -389.4484 0 453500 -389.4484 -389.4484 -0.18576485 0.14195375 -1.1832373 0.48398904 -389.4484 0 453600 -389.4484 -389.4484 -0.6579873 -1.2754082 0.15892423 -0.85747791 -389.4484 0 453700 -389.4484 -389.4484 -0.73736725 -0.11006862 0.10473436 -2.2067675 -389.4484 0 453800 -389.4484 -389.4484 0.0037766502 0.005459926 0.0022373788 0.0036326458 -389.4484 0 453900 -389.4484 -389.4484 -0.00055955599 -0.0005021418 -0.00062632038 -0.0005502058 -389.4484 0 454000 -389.4484 -389.4484 4.1059858e-08 -6.3985624e-08 1.7905533e-08 1.6925966e-07 -389.4484 0 454065 -389.4484 -389.4484 -5.6349061e-09 -5.8397915e-09 -1.0250187e-08 -8.1473944e-10 -389.4484 0 Loop time of 0.473005 on 1 procs for 722 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.448269822 -389.448403999 -389.448403999 Force two-norm initial, final = 0.136405 5.38432e-11 Force max component initial, final = 0.105991 1.30144e-11 Final line search alpha, max atom move = 1 1.30144e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40378 | 0.40378 | 0.40378 | 0.0 | 85.36 Neigh | 0.0077171 | 0.0077171 | 0.0077171 | 0.0 | 1.63 Comm | 0.014763 | 0.014763 | 0.014763 | 0.0 | 3.12 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.12 Other | | 0.04605 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 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 : 454065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454065 -389.46095 -389.46095 -10.546841 2.4158856 43.198805 -77.255214 -389.46095 0 454100 -389.46105 -389.46105 6.5255346 7.1523304 4.4456353 7.9786382 -389.46105 0 454200 -389.46107 -389.46107 0.38754796 0.22587547 0.13278782 0.80398058 -389.46107 0 454300 -389.46107 -389.46107 0.63004789 0.80585157 0.56809321 0.51619888 -389.46107 0 454400 -389.46107 -389.46107 0.61955285 0.6415268 0.28960645 0.92752529 -389.46107 0 454500 -389.46107 -389.46107 -0.018330603 -0.0027725394 -0.025463704 -0.026755567 -389.46107 0 454600 -389.46107 -389.46107 -0.11232862 -0.14957244 -0.10579533 -0.081618093 -389.46107 0 454700 -389.46107 -389.46107 -0.0098072288 -0.00756466 -0.0037561436 -0.018100883 -389.46107 0 454800 -389.46107 -389.46107 -0.0004448761 -0.00016761585 -0.00085088085 -0.00031613161 -389.46107 0 454900 -389.46107 -389.46107 -6.0237199e-05 -6.6683023e-05 -6.7583245e-05 -4.6445331e-05 -389.46107 0 454939 -389.46107 -389.46107 1.3536984e-05 1.1537269e-05 1.393046e-05 1.5143223e-05 -389.46107 0 Loop time of 1.13233 on 1 procs for 874 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 = -389.460945321 -389.461074043 -389.461074043 Force two-norm initial, final = 0.108577 2.85884e-08 Force max component initial, final = 0.0933948 1.83095e-08 Final line search alpha, max atom move = 1 1.83095e-08 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83423 | 0.83423 | 0.83423 | 0.0 | 73.67 Neigh | 0.037988 | 0.037988 | 0.037988 | 0.0 | 3.35 Comm | 0.075288 | 0.075288 | 0.075288 | 0.0 | 6.65 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.08 Other | | 0.1838 | | | 16.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 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 : 454939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454939 -389.46728 -389.46728 -75.889499 -46.532689 0.51705284 -181.65286 -389.46728 0 455000 -389.46781 -389.46781 14.529083 18.534703 -9.9687033 35.021251 -389.46781 0 455100 -389.46792 -389.46792 -0.47357319 2.5092112 -0.97539986 -2.9545309 -389.46792 0 455200 -389.46793 -389.46793 -0.036909513 -0.066795486 -0.016531848 -0.027401203 -389.46793 0 455300 -389.46793 -389.46793 -0.079080523 -0.0049333513 -0.14036751 -0.091940707 -389.46793 0 455369 -389.46793 -389.46793 0.021689365 0.027120412 0.024956739 0.012990943 -389.46793 0 Loop time of 0.408929 on 1 procs for 430 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.467279191 -389.467929827 -389.467929827 Force two-norm initial, final = 0.227825 4.72619e-05 Force max component initial, final = 0.219584 3.27667e-05 Final line search alpha, max atom move = 1 3.27667e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27334 | 0.27334 | 0.27334 | 0.0 | 66.84 Neigh | 0.070886 | 0.070886 | 0.070886 | 0.0 | 17.33 Comm | 0.024199 | 0.024199 | 0.024199 | 0.0 | 5.92 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.09 Other | | 0.04006 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14541 Ave neighs/atom = 125.353 Neighbor list builds = 110 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 : 455369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455369 -389.46818 -389.46818 -70.279831 -33.583566 10.401015 -187.65694 -389.46818 0 455400 -389.46857 -389.46857 13.712666 42.928649 -6.9758394 5.1851877 -389.46857 0 455500 -389.46875 -389.46875 2.5742241 1.6752703 3.4019732 2.6454289 -389.46875 0 455600 -389.46875 -389.46875 0.75179774 0.92309987 0.62171338 0.71057996 -389.46875 0 455700 -389.46875 -389.46875 0.078114045 0.18988486 -0.11486122 0.15931849 -389.46875 0 455800 -389.46875 -389.46875 -0.19763219 -0.2053003 -0.20093809 -0.18665817 -389.46875 0 455900 -389.46875 -389.46875 0.0063378749 0.0066723594 0.0063023459 0.0060389192 -389.46875 0 455933 -389.46875 -389.46875 0.00022383254 0.00023653461 0.0002308994 0.00020406361 -389.46875 0 Loop time of 0.546469 on 1 procs for 564 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 = -389.468180962 -389.468754646 -389.468754646 Force two-norm initial, final = 0.231813 5.39834e-07 Force max component initial, final = 0.226759 2.85681e-07 Final line search alpha, max atom move = 1 2.85681e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43456 | 0.43456 | 0.43456 | 0.0 | 79.52 Neigh | 0.018969 | 0.018969 | 0.018969 | 0.0 | 3.47 Comm | 0.027717 | 0.027717 | 0.027717 | 0.0 | 5.07 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.09 Other | | 0.06461 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14607 ave 14607 max 14607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14607 Ave neighs/atom = 125.922 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 : 455933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455933 -389.46139 -389.46139 0.85447314 9.1448412 31.620012 -38.201434 -389.46139 0 456000 -389.46155 -389.46155 -0.0033699903 -0.012730634 0.00041885629 0.0022018066 -389.46155 0 456100 -389.46155 -389.46155 -0.0016751029 -0.006090225 0.0025678787 -0.0015029625 -389.46155 0 456200 -389.46155 -389.46155 -4.5138216e-05 -9.5763724e-07 -0.00011858015 -1.5876863e-05 -389.46155 0 456300 -389.46155 -389.46155 -1.5255722e-07 3.1145389e-07 -5.0254428e-07 -2.6658126e-07 -389.46155 0 456400 -389.46155 -389.46155 -1.0124957e-08 -2.9931115e-09 -5.360109e-09 -2.2021651e-08 -389.46155 0 456415 -389.46155 -389.46155 1.4246319e-08 1.1765496e-08 1.4602601e-08 1.637086e-08 -389.46155 0 Loop time of 0.38022 on 1 procs for 482 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.461389 -389.461549484 -389.461549484 Force two-norm initial, final = 0.0744198 3.68029e-11 Force max component initial, final = 0.0461461 1.97765e-11 Final line search alpha, max atom move = 1 1.97765e-11 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32123 | 0.32123 | 0.32123 | 0.0 | 84.49 Neigh | 0.018923 | 0.018923 | 0.018923 | 0.0 | 4.98 Comm | 0.0096285 | 0.0096285 | 0.0096285 | 0.0 | 2.53 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.11 Other | | 0.02994 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14546 ave 14546 max 14546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14546 Ave neighs/atom = 125.397 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 : 456415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456415 -389.44621 -389.44621 71.35673 57.001134 54.235461 102.83359 -389.44621 0 456500 -389.44697 -389.44697 -44.446769 -38.389195 -39.099047 -55.852064 -389.44697 0 456600 -389.44699 -389.44699 0.13498875 -0.12080693 0.43618586 0.089587331 -389.44699 0 456700 -389.44699 -389.44699 0.21059226 0.070922872 0.35520677 0.20564715 -389.44699 0 456800 -389.44699 -389.44699 0.03876862 -0.13624946 0.063320045 0.18923527 -389.44699 0 456900 -389.44699 -389.44699 0.023582907 0.039648204 0.051730427 -0.020629912 -389.44699 0 457000 -389.44699 -389.44699 0.10918126 0.16700117 0.055961542 0.10458108 -389.44699 0 457100 -389.44699 -389.44699 0.0069832152 0.00060484292 0.00019140512 0.020153398 -389.44699 0 457200 -389.44699 -389.44699 -0.00014720488 -7.5409805e-05 -0.00013092302 -0.00023528181 -389.44699 0 457300 -389.44699 -389.44699 4.0961369e-05 4.2760368e-05 3.9243393e-05 4.0880346e-05 -389.44699 0 457400 -389.44699 -389.44699 -9.1541728e-07 -9.0292098e-07 -9.2127897e-07 -9.220519e-07 -389.44699 0 457436 -389.44699 -389.44699 -1.3450263e-08 -2.3848769e-08 1.0248779e-07 -1.1898981e-07 -389.44699 0 Loop time of 0.638934 on 1 procs for 1021 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 = -389.446214379 -389.446994646 -389.446994646 Force two-norm initial, final = 0.172595 1.93464e-10 Force max component initial, final = 0.124223 1.43725e-10 Final line search alpha, max atom move = 1 1.43725e-10 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51586 | 0.51586 | 0.51586 | 0.0 | 80.74 Neigh | 0.034257 | 0.034257 | 0.034257 | 0.0 | 5.36 Comm | 0.022535 | 0.022535 | 0.022535 | 0.0 | 3.53 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.03 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.13 Other | | 0.06526 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14512 ave 14512 max 14512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14512 Ave neighs/atom = 125.103 Neighbor list builds = 108 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 : 457436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457436 -389.42685 -389.42685 129.6389 120.8705 75.71949 192.32672 -389.42685 0 457500 -389.42816 -389.42816 -13.545538 4.8843798 -17.629236 -27.891758 -389.42816 0 457600 -389.42825 -389.42825 -0.071183662 -0.079598389 -0.032536614 -0.10141598 -389.42825 0 457700 -389.42825 -389.42825 -0.10533779 0.12604194 0.33240614 -0.77446147 -389.42825 0 457800 -389.42825 -389.42825 0.014236206 0.011328562 0.011514155 0.0198659 -389.42825 0 457856 -389.42825 -389.42825 -0.0032814197 -0.0033154568 -0.0036879462 -0.0028408562 -389.42825 0 Loop time of 0.342025 on 1 procs for 420 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.426846024 -389.428247586 -389.428247586 Force two-norm initial, final = 0.304528 7.32671e-06 Force max component initial, final = 0.232385 4.4579e-06 Final line search alpha, max atom move = 1 4.4579e-06 Iterations, force evaluations = 420 839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24653 | 0.24653 | 0.24653 | 0.0 | 72.08 Neigh | 0.027519 | 0.027519 | 0.027519 | 0.0 | 8.05 Comm | 0.022292 | 0.022292 | 0.022292 | 0.0 | 6.52 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.09 Other | | 0.04529 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 457856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457856 -389.40733 -389.40733 175.94718 203.68487 92.664643 231.49202 -389.40733 0 457900 -389.40886 -389.40886 -4.8859659 -5.3333607 -4.5480147 -4.7765225 -389.40886 0 458000 -389.40896 -389.40896 -2.1668051 -3.097029 -1.718329 -1.6850574 -389.40896 0 458100 -389.40896 -389.40896 -1.6795205 -1.39083 -3.1008609 -0.54687049 -389.40896 0 458200 -389.40897 -389.40897 -0.70590557 -0.26624059 -0.74004894 -1.1114272 -389.40897 0 458300 -389.40897 -389.40897 0.1433751 0.12090901 0.31288076 -0.0036644622 -389.40897 0 458342 -389.40897 -389.40897 0.0041515846 -0.0053243924 0.0058455043 0.011933642 -389.40897 0 Loop time of 0.657958 on 1 procs for 486 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 = -389.40732929 -389.408969431 -389.408969431 Force two-norm initial, final = 0.403891 2.36562e-05 Force max component initial, final = 0.2798 1.44244e-05 Final line search alpha, max atom move = 1 1.44244e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49768 | 0.49768 | 0.49768 | 0.0 | 75.64 Neigh | 0.01567 | 0.01567 | 0.01567 | 0.0 | 2.38 Comm | 0.021528 | 0.021528 | 0.021528 | 0.0 | 3.27 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.07 Other | | 0.1225 | | | 18.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 458342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458342 -389.39035 -389.39035 186.88026 242.38884 88.36935 229.88257 -389.39035 0 458400 -389.39181 -389.39181 22.550586 17.049426 29.18285 21.419482 -389.39181 0 458500 -389.39187 -389.39187 -1.90376 -1.4218886 -1.1762414 -3.1131499 -389.39187 0 458600 -389.39187 -389.39187 -0.82390682 -0.56265294 -1.4932626 -0.41580488 -389.39187 0 458700 -389.39188 -389.39188 -0.28644342 -1.178925 0.6299758 -0.31038108 -389.39188 0 458800 -389.39188 -389.39188 -0.0064397815 -0.020706715 -0.0042628151 0.0056501858 -389.39188 0 458900 -389.39188 -389.39188 -0.0046019744 -0.0038931656 0.00050438542 -0.010417143 -389.39188 0 458926 -389.39188 -389.39188 -0.0039534008 -0.0019845696 -0.0058371554 -0.0040384774 -389.39188 0 Loop time of 0.761937 on 1 procs for 584 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 = -389.390351702 -389.391876649 -389.391876649 Force two-norm initial, final = 0.431642 1.37674e-05 Force max component initial, final = 0.293073 7.06084e-06 Final line search alpha, max atom move = 1 7.06084e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63425 | 0.63425 | 0.63425 | 0.0 | 83.24 Neigh | 0.022101 | 0.022101 | 0.022101 | 0.0 | 2.90 Comm | 0.04511 | 0.04511 | 0.04511 | 0.0 | 5.92 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.08 Other | | 0.05974 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 458926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458926 -389.38864 -389.38864 88.73819 53.371722 32.92009 179.92276 -389.38864 0 459000 -389.38905 -389.38905 10.874734 12.812706 11.703245 8.1082493 -389.38905 0 459100 -389.38909 -389.38909 0.39759866 0.13638994 1.2023272 -0.14592118 -389.38909 0 459200 -389.38909 -389.38909 0.070310503 0.087981925 -0.053040324 0.17598991 -389.38909 0 459300 -389.38909 -389.38909 0.040405988 0.018061603 0.031973404 0.071182956 -389.38909 0 459354 -389.38909 -389.38909 0.00018873906 -0.0012630989 0.00022050643 0.0016088096 -389.38909 0 Loop time of 0.568188 on 1 procs for 428 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 = -389.388637924 -389.389088648 -389.389088648 Force two-norm initial, final = 0.235053 7.82652e-06 Force max component initial, final = 0.217617 1.94567e-06 Final line search alpha, max atom move = 1 1.94567e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43678 | 0.43678 | 0.43678 | 0.0 | 76.87 Neigh | 0.039839 | 0.039839 | 0.039839 | 0.0 | 7.01 Comm | 0.01044 | 0.01044 | 0.01044 | 0.0 | 1.84 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.07 Other | | 0.08068 | | | 14.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 459354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459354 -389.37187 -389.37187 82.418587 69.409188 27.002267 150.84431 -389.37187 0 459400 -389.37262 -389.37262 -26.850915 -42.29737 7.9191389 -46.174515 -389.37262 0 459500 -389.37265 -389.37265 -0.16893953 -0.26289556 -0.10938858 -0.13453445 -389.37265 0 459600 -389.37265 -389.37265 -0.29427335 -0.82207458 -0.024436898 -0.036308572 -389.37265 0 459700 -389.37265 -389.37265 -0.19048415 -0.098024772 -0.39126751 -0.08216016 -389.37265 0 459800 -389.37265 -389.37265 -0.09452172 -0.083414308 -0.10157167 -0.098579181 -389.37265 0 459863 -389.37265 -389.37265 -4.6557173e-05 -1.4630676e-05 -0.00012704028 1.9994393e-06 -389.37265 0 Loop time of 0.632962 on 1 procs for 509 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 = -389.371871874 -389.372653642 -389.372653642 Force two-norm initial, final = 0.219054 3.14746e-07 Force max component initial, final = 0.182479 1.5372e-07 Final line search alpha, max atom move = 1 1.5372e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50235 | 0.50235 | 0.50235 | 0.0 | 79.36 Neigh | 0.045895 | 0.045895 | 0.045895 | 0.0 | 7.25 Comm | 0.020577 | 0.020577 | 0.020577 | 0.0 | 3.25 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.07 Other | | 0.06362 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 459863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459863 -389.35326 -389.35326 67.465425 67.772714 -12.26076 146.88432 -389.35326 0 459900 -389.35387 -389.35387 -13.274829 -6.5364095 0.19364297 -33.481719 -389.35387 0 460000 -389.35393 -389.35393 0.57581073 -0.031802359 1.6642575 0.094977018 -389.35393 0 460100 -389.35393 -389.35393 0.047307248 0.058010695 -0.0053700692 0.089281119 -389.35393 0 460200 -389.35393 -389.35393 -0.00023036168 0.0062855418 -0.0036410159 -0.003335611 -389.35393 0 460300 -389.35393 -389.35393 0.00011500507 0.00041157104 0.00090448407 -0.0009710399 -389.35393 0 460365 -389.35393 -389.35393 -3.095523e-06 -2.9144311e-06 -3.1183852e-06 -3.2537526e-06 -389.35393 0 Loop time of 0.634246 on 1 procs for 502 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 = -389.353257959 -389.353928802 -389.353928802 Force two-norm initial, final = 0.209207 7.73486e-09 Force max component initial, final = 0.177719 3.93649e-09 Final line search alpha, max atom move = 1 3.93649e-09 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53585 | 0.53585 | 0.53585 | 0.0 | 84.49 Neigh | 0.023932 | 0.023932 | 0.023932 | 0.0 | 3.77 Comm | 0.022969 | 0.022969 | 0.022969 | 0.0 | 3.62 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.07 Other | | 0.05097 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 460365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460365 -389.33554 -389.33554 59.673504 108.72784 -68.473486 138.76615 -389.33554 0 460400 -389.33606 -389.33606 28.090419 29.210441 24.433326 30.627491 -389.33606 0 460500 -389.33612 -389.33612 0.99873774 1.5328806 0.58007538 0.88325726 -389.33612 0 460600 -389.33612 -389.33612 -0.043013962 0.0081505427 -0.19620934 0.059016916 -389.33612 0 460698 -389.33612 -389.33612 0.00036496879 0.0017117412 -0.002835848 0.0022190132 -389.33612 0 Loop time of 0.456844 on 1 procs for 333 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 = -389.335542009 -389.336115833 -389.336115833 Force two-norm initial, final = 0.237256 4.95495e-06 Force max component initial, final = 0.167924 3.433e-06 Final line search alpha, max atom move = 1 3.433e-06 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33829 | 0.33829 | 0.33829 | 0.0 | 74.05 Neigh | 0.053493 | 0.053493 | 0.053493 | 0.0 | 11.71 Comm | 0.030229 | 0.030229 | 0.030229 | 0.0 | 6.62 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.08 Other | | 0.03443 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 460698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460698 -389.32265 -389.32265 88.042967 205.39456 -92.987045 151.72139 -389.32265 0 460700 -389.32271 -389.32271 -18.040318 -24.48726 -6.9475696 -22.686123 -389.32271 0 460800 -389.32328 -389.32328 9.2710052 11.854736 7.6265847 8.3316947 -389.32328 0 460900 -389.32329 -389.32329 -0.056309548 0.15664747 -0.21874863 -0.10682748 -389.32329 0 461000 -389.32329 -389.32329 -0.062980556 -0.053115934 -0.14873099 0.012905253 -389.32329 0 461100 -389.32329 -389.32329 -0.0039299991 0.001320589 -0.0012933832 -0.011817203 -389.32329 0 461200 -389.32329 -389.32329 -0.00029674839 -0.0038536114 0.00065343077 0.0023099355 -389.32329 0 461300 -389.32329 -389.32329 -0.00012013043 -8.2335146e-05 -8.2594341e-05 -0.0001954618 -389.32329 0 461400 -389.32329 -389.32329 -2.0145472e-07 -2.4590114e-07 -2.0539838e-07 -1.5306464e-07 -389.32329 0 461500 -389.32329 -389.32329 -5.8302203e-08 -4.2751094e-08 -5.9367067e-08 -7.2788449e-08 -389.32329 0 461509 -389.32329 -389.32329 4.7993076e-11 -4.0949559e-09 1.6445916e-08 -1.2206981e-08 -389.32329 0 Loop time of 0.991126 on 1 procs for 811 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 = -389.322645825 -389.323285148 -389.323285148 Force two-norm initial, final = 0.334058 2.76493e-11 Force max component initial, final = 0.248594 1.99156e-11 Final line search alpha, max atom move = 1 1.99156e-11 Iterations, force evaluations = 811 1621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82683 | 0.82683 | 0.82683 | 0.0 | 83.42 Neigh | 0.022993 | 0.022993 | 0.022993 | 0.0 | 2.32 Comm | 0.016585 | 0.016585 | 0.016585 | 0.0 | 1.67 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.07 Other | | 0.1239 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 461509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461509 -389.31785 -389.31785 116.64237 265.76287 -83.398247 167.56247 -389.31785 0 461600 -389.31854 -389.31854 -2.2189283 -0.6492174 -3.7063421 -2.3012255 -389.31854 0 461700 -389.31854 -389.31854 0.013795461 0.40450275 0.16085925 -0.52397562 -389.31854 0 461800 -389.31854 -389.31854 0.01188679 -0.1469565 -0.12965211 0.31226898 -389.31854 0 461900 -389.31854 -389.31854 0.64426776 1.16072 0.70245109 0.069632183 -389.31854 0 462000 -389.31854 -389.31854 0.03498796 0.051764008 0.038620918 0.014578954 -389.31854 0 462100 -389.31854 -389.31854 0.028731357 0.05832642 0.039228908 -0.011361258 -389.31854 0 462200 -389.31854 -389.31854 0.010099077 0.02649567 0.013867673 -0.010066112 -389.31854 0 462229 -389.31854 -389.31854 -0.032578071 -0.037227334 -0.035972248 -0.024534632 -389.31854 0 Loop time of 0.931028 on 1 procs for 720 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 = -389.317849989 -389.318543707 -389.318543707 Force two-norm initial, final = 0.396959 6.96292e-05 Force max component initial, final = 0.321736 4.50689e-05 Final line search alpha, max atom move = 1 4.50689e-05 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79414 | 0.79414 | 0.79414 | 0.0 | 85.30 Neigh | 0.027363 | 0.027363 | 0.027363 | 0.0 | 2.94 Comm | 0.035917 | 0.035917 | 0.035917 | 0.0 | 3.86 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.08 Other | | 0.07271 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 462229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462229 -389.3188 -389.3188 45.283961 70.842189 -58.401375 123.41107 -389.3188 0 462300 -389.31904 -389.31904 -12.552638 -19.684193 -1.8713109 -16.10241 -389.31904 0 462400 -389.31907 -389.31907 0.22414197 0.015625108 0.28692918 0.36987161 -389.31907 0 462500 -389.31908 -389.31908 -0.33090289 -0.6190427 -0.24265152 -0.13101446 -389.31908 0 462600 -389.31908 -389.31908 -0.00012169862 -0.00018191225 0.00060666725 -0.00078985086 -389.31908 0 462700 -389.31908 -389.31908 -5.5509743e-05 -6.7316655e-05 -5.559419e-05 -4.3618384e-05 -389.31908 0 462719 -389.31908 -389.31908 2.930264e-06 -8.476324e-05 1.115791e-05 8.2396122e-05 -389.31908 0 Loop time of 0.647076 on 1 procs for 490 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.318798835 -389.319076641 -389.319076641 Force two-norm initial, final = 0.187843 1.76904e-07 Force max component initial, final = 0.149449 1.02664e-07 Final line search alpha, max atom move = 1 1.02664e-07 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50458 | 0.50458 | 0.50458 | 0.0 | 77.98 Neigh | 0.048414 | 0.048414 | 0.048414 | 0.0 | 7.48 Comm | 0.023098 | 0.023098 | 0.023098 | 0.0 | 3.57 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.01 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.08 Other | | 0.07041 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 462719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462719 -389.31952 -389.31952 39.161523 11.632949 -24.679414 130.53104 -389.31952 0 462800 -389.31977 -389.31977 4.1730452 3.456593 3.2925405 5.7700022 -389.31977 0 462900 -389.31981 -389.31981 -0.31643296 -0.31182684 -0.3259842 -0.31148785 -389.31981 0 463000 -389.31981 -389.31981 0.005246429 -0.035921728 0.070759626 -0.019098611 -389.31981 0 463100 -389.31981 -389.31981 -0.030091979 -0.035453858 -0.030452972 -0.024369106 -389.31981 0 463200 -389.31981 -389.31981 -0.00031589612 -0.00050779494 -0.00052222657 8.2333139e-05 -389.31981 0 463264 -389.31981 -389.31981 -1.1726441e-06 -1.2538352e-05 3.8703457e-06 5.1500739e-06 -389.31981 0 Loop time of 0.407298 on 1 procs for 545 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.319524312 -389.319807225 -389.319807225 Force two-norm initial, final = 0.162343 3.96349e-08 Force max component initial, final = 0.158099 1.51909e-08 Final line search alpha, max atom move = 1 1.51909e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30718 | 0.30718 | 0.30718 | 0.0 | 75.42 Neigh | 0.049248 | 0.049248 | 0.049248 | 0.0 | 12.09 Comm | 0.013429 | 0.013429 | 0.013429 | 0.0 | 3.30 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.12 Other | | 0.03687 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 463264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463264 -389.32029 -389.32029 71.202635 43.078217 13.405234 157.12446 -389.32029 0 463300 -389.32056 -389.32056 6.0738111 1.5031677 15.760068 0.95819726 -389.32056 0 463400 -389.32068 -389.32068 -0.17065087 -0.1486736 -0.19103891 -0.17224009 -389.32068 0 463500 -389.32068 -389.32068 0.030936841 0.0026742206 -0.15461019 0.24474649 -389.32068 0 463600 -389.32068 -389.32068 0.019883395 0.021600475 0.018614668 0.019435043 -389.32068 0 463700 -389.32068 -389.32068 -0.003218255 -0.0020232567 -0.0051458832 -0.002485625 -389.32068 0 463712 -389.32068 -389.32068 -0.005119631 -0.0065036763 -0.0052515089 -0.0036037077 -389.32068 0 Loop time of 0.515248 on 1 procs for 448 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 = -389.320287769 -389.320680323 -389.320680323 Force two-norm initial, final = 0.198848 1.11146e-05 Force max component initial, final = 0.190348 7.88171e-06 Final line search alpha, max atom move = 1 7.88171e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37268 | 0.37268 | 0.37268 | 0.0 | 72.33 Neigh | 0.060122 | 0.060122 | 0.060122 | 0.0 | 11.67 Comm | 0.011783 | 0.011783 | 0.011783 | 0.0 | 2.29 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.08 Other | | 0.07017 | | | 13.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14418 ave 14418 max 14418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14418 Ave neighs/atom = 124.293 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 : 463712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463712 -389.32169 -389.32169 54.718451 13.973499 48.800482 101.38137 -389.32169 0 463800 -389.3218 -389.3218 -8.2388659 -4.6049408 -10.466691 -9.6449657 -389.3218 0 463900 -389.3218 -389.3218 -0.12803319 0.016867143 -0.42581859 0.024851869 -389.3218 0 464000 -389.3218 -389.3218 -0.058989825 -0.08690247 0.050655669 -0.14072267 -389.3218 0 464100 -389.3218 -389.3218 0.00022988195 8.1210137e-05 6.5225112e-06 0.0006019132 -389.3218 0 464200 -389.3218 -389.3218 0.00025152202 -0.003626104 0.00054988154 0.0038307885 -389.3218 0 464233 -389.3218 -389.3218 -0.0002269581 -0.00023955596 -0.00021610919 -0.00022520915 -389.3218 0 Loop time of 0.370618 on 1 procs for 521 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.321692602 -389.321803404 -389.321803404 Force two-norm initial, final = 0.137843 6.00678e-07 Force max component initial, final = 0.122851 2.9035e-07 Final line search alpha, max atom move = 1 2.9035e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31286 | 0.31286 | 0.31286 | 0.0 | 84.42 Neigh | 0.0077493 | 0.0077493 | 0.0077493 | 0.0 | 2.09 Comm | 0.011742 | 0.011742 | 0.011742 | 0.0 | 3.17 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.13 Other | | 0.03772 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14410 ave 14410 max 14410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14410 Ave neighs/atom = 124.224 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464233 -389.32592 -389.32592 -74.705208 -197.27067 66.185554 -93.030506 -389.32592 0 464300 -389.3262 -389.3262 -8.121933 -23.082065 -0.50056975 -0.78316415 -389.3262 0 464400 -389.32622 -389.32622 -0.15632381 -0.11045038 -0.15475843 -0.20376263 -389.32622 0 464500 -389.32622 -389.32622 -0.076114725 0.1518109 -0.096066003 -0.28408907 -389.32622 0 464600 -389.32622 -389.32622 -0.11331319 -0.10272237 -0.14970658 -0.087510618 -389.32622 0 464686 -389.32622 -389.32622 -0.0058928265 -0.0054602405 -0.006751997 -0.0054662419 -389.32622 0 Loop time of 0.535195 on 1 procs for 453 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 = -389.325915804 -389.326219262 -389.326219262 Force two-norm initial, final = 0.278488 1.281e-05 Force max component initial, final = 0.239082 8.17968e-06 Final line search alpha, max atom move = 1 8.17968e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44018 | 0.44018 | 0.44018 | 0.0 | 82.25 Neigh | 0.023675 | 0.023675 | 0.023675 | 0.0 | 4.42 Comm | 0.026594 | 0.026594 | 0.026594 | 0.0 | 4.97 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.08 Other | | 0.04423 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 464686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464686 -389.337 -389.337 -127.25983 -231.0204 55.863691 -206.62277 -389.337 0 464700 -389.33759 -389.33759 5.1259192 10.19727 13.151831 -7.9713429 -389.33759 0 464800 -389.33788 -389.33788 0.13195345 -1.1885539 1.7861667 -0.20175242 -389.33788 0 464900 -389.33789 -389.33789 0.43650165 0.57707348 -0.49229604 1.2247275 -389.33789 0 465000 -389.33789 -389.33789 0.172302 -0.034374875 0.13633302 0.41494784 -389.33789 0 465100 -389.33789 -389.33789 0.2564107 0.29913355 -0.11811886 0.5882174 -389.33789 0 465200 -389.33789 -389.33789 0.056460437 0.03872054 0.072682335 0.057978437 -389.33789 0 465300 -389.33789 -389.33789 0.06522462 0.018245897 -0.028818061 0.20624602 -389.33789 0 465391 -389.33789 -389.33789 -0.031539773 -0.032664136 -0.032391384 -0.0295638 -389.33789 0 Loop time of 0.850272 on 1 procs for 705 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.336995984 -389.337887661 -389.337887661 Force two-norm initial, final = 0.385677 7.66155e-05 Force max component initial, final = 0.279932 3.95747e-05 Final line search alpha, max atom move = 1 3.95747e-05 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68717 | 0.68717 | 0.68717 | 0.0 | 80.82 Neigh | 0.025123 | 0.025123 | 0.025123 | 0.0 | 2.95 Comm | 0.030318 | 0.030318 | 0.030318 | 0.0 | 3.57 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.09 Other | | 0.1068 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 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 : 465391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465391 -389.35352 -389.35352 -130.564 -154.95914 15.821453 -252.55433 -389.35352 0 465400 -389.35407 -389.35407 41.090095 42.026731 35.514732 45.728821 -389.35407 0 465500 -389.35474 -389.35474 1.6956844 1.6460292 10.948587 -7.5075629 -389.35474 0 465600 -389.35474 -389.35474 0.41188611 0.3379236 0.39805832 0.49967642 -389.35474 0 465700 -389.35474 -389.35474 -0.090913118 -0.093112558 -0.095734926 -0.083891869 -389.35474 0 465800 -389.35474 -389.35474 0.023766296 0.020496707 0.022793904 0.028008276 -389.35474 0 465896 -389.35474 -389.35474 4.7809806e-06 -5.025715e-05 7.5251954e-05 -1.0651863e-05 -389.35474 0 Loop time of 0.769391 on 1 procs for 505 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.353517037 -389.354744042 -389.354744042 Force two-norm initial, final = 0.365253 1.91671e-07 Force max component initial, final = 0.305925 9.11011e-08 Final line search alpha, max atom move = 1 9.11011e-08 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55716 | 0.55716 | 0.55716 | 0.0 | 72.42 Neigh | 0.081188 | 0.081188 | 0.081188 | 0.0 | 10.55 Comm | 0.02379 | 0.02379 | 0.02379 | 0.0 | 3.09 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.07 Other | | 0.1066 | | | 13.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 465896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465896 -389.37136 -389.37136 -135.06221 -103.67978 -25.474974 -276.03189 -389.37136 0 465900 -389.37156 -389.37156 -239.50368 -294.02373 -391.00926 -33.478049 -389.37156 0 466000 -389.3728 -389.3728 5.2787801 19.673322 -4.4803551 0.64337331 -389.3728 0 466100 -389.37285 -389.37285 0.44749361 0.50892286 0.51889728 0.31466069 -389.37285 0 466200 -389.37285 -389.37285 -0.016834287 -0.020350952 -0.015215101 -0.014936809 -389.37285 0 466300 -389.37285 -389.37285 3.2989419e-05 -1.3508288e-06 0.00027717245 -0.00017685337 -389.37285 0 466400 -389.37285 -389.37285 -1.0507076e-05 -1.3348992e-05 -1.1909877e-05 -6.2623578e-06 -389.37285 0 466444 -389.37285 -389.37285 -1.0543172e-06 2.7080827e-06 -4.8212901e-07 -5.3889052e-06 -389.37285 0 Loop time of 0.418586 on 1 procs for 548 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 = -389.371364807 -389.372852895 -389.372852895 Force two-norm initial, final = 0.365789 1.28789e-08 Force max component initial, final = 0.334245 6.52701e-09 Final line search alpha, max atom move = 1 6.52701e-09 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33486 | 0.33486 | 0.33486 | 0.0 | 80.00 Neigh | 0.022168 | 0.022168 | 0.022168 | 0.0 | 5.30 Comm | 0.015114 | 0.015114 | 0.015114 | 0.0 | 3.61 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.14 Other | | 0.04574 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 54 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466444 -389.38752 -389.38752 -129.69877 -76.58855 -35.301332 -277.20643 -389.38752 0 466500 -389.38899 -389.38899 5.979378 11.068119 4.3253278 2.5446871 -389.38899 0 466600 -389.38908 -389.38908 0.98989659 0.90173548 0.92019283 1.1477614 -389.38908 0 466700 -389.38908 -389.38908 -0.45128599 -0.41214823 -0.53330177 -0.40840796 -389.38908 0 466796 -389.38908 -389.38908 -0.034609243 0.022639987 -0.10287024 -0.023597478 -389.38908 0 Loop time of 0.324733 on 1 procs for 352 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 = -389.387518258 -389.389082286 -389.389082286 Force two-norm initial, final = 0.35934 0.00013181 Force max component initial, final = 0.335546 0.00012446 Final line search alpha, max atom move = 1 0.00012446 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24164 | 0.24164 | 0.24164 | 0.0 | 74.41 Neigh | 0.033199 | 0.033199 | 0.033199 | 0.0 | 10.22 Comm | 0.0098464 | 0.0098464 | 0.0098464 | 0.0 | 3.03 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.11 Other | | 0.03964 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 90 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 : 466796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466796 -389.40202 -389.40202 -198.75619 -198.86032 -76.275145 -321.13309 -389.40202 0 466800 -389.4026 -389.4026 -341.42378 -334.13742 -636.18722 -53.946689 -389.4026 0 466900 -389.40422 -389.40422 -5.1505288 -8.371032 -2.3085222 -4.7720323 -389.40422 0 467000 -389.40427 -389.40427 0.96452578 -1.376112 2.3148687 1.9548207 -389.40427 0 467100 -389.40427 -389.40427 0.18482363 0.17273771 0.086035341 0.29569784 -389.40427 0 467200 -389.40427 -389.40427 0.019692035 0.31308984 0.072498133 -0.32651187 -389.40427 0 467300 -389.40427 -389.40427 -0.00049394106 0.00019207201 -0.00077803419 -0.000895861 -389.40427 0 467342 -389.40427 -389.40427 -3.128731e-06 -6.2889096e-06 -5.2666615e-06 2.1693782e-06 -389.40427 0 Loop time of 0.696462 on 1 procs for 546 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.402018479 -389.404273647 -389.404273647 Force two-norm initial, final = 0.476547 5.92525e-08 Force max component initial, final = 0.388582 1.66124e-08 Final line search alpha, max atom move = 1 1.66124e-08 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53589 | 0.53589 | 0.53589 | 0.0 | 76.95 Neigh | 0.078971 | 0.078971 | 0.078971 | 0.0 | 11.34 Comm | 0.014305 | 0.014305 | 0.014305 | 0.0 | 2.05 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.08 Other | | 0.06665 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 467342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467342 -389.41927 -389.41927 -228.36267 -250.52269 -95.870949 -338.69437 -389.41927 0 467400 -389.42175 -389.42175 13.601792 20.313541 7.9107477 12.581088 -389.42175 0 467500 -389.42189 -389.42189 2.0916145 2.5851029 2.2096013 1.4801392 -389.42189 0 467600 -389.42189 -389.42189 1.2901341 1.4087298 1.7914116 0.670261 -389.42189 0 467700 -389.42189 -389.42189 0.00029040459 -0.0004825577 0.0020300791 -0.0006763076 -389.42189 0 467800 -389.42189 -389.42189 -0.00023012059 0.00059924533 -0.0027629087 0.0014733015 -389.42189 0 467900 -389.42189 -389.42189 -3.3929587e-06 1.3623493e-05 3.0208294e-05 -5.4010663e-05 -389.42189 0 467973 -389.42189 -389.42189 -7.1740141e-10 -1.6180636e-07 -4.5365991e-07 6.1331407e-07 -389.42189 0 Loop time of 0.581273 on 1 procs for 631 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.419271122 -389.421888979 -389.421888979 Force two-norm initial, final = 0.533948 9.5449e-10 Force max component initial, final = 0.409641 7.41858e-10 Final line search alpha, max atom move = 1 7.41858e-10 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47642 | 0.47642 | 0.47642 | 0.0 | 81.96 Neigh | 0.030601 | 0.030601 | 0.030601 | 0.0 | 5.26 Comm | 0.015199 | 0.015199 | 0.015199 | 0.0 | 2.61 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.10 Other | | 0.05837 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467973 -389.43883 -389.43883 -257.40392 -219.78478 -75.247659 -477.17933 -389.43883 0 468000 -389.44261 -389.44261 -253.47653 -195.72914 -390.72682 -173.97364 -389.44261 0 468100 -389.44402 -389.44402 -13.163186 -34.441665 -23.485719 18.437825 -389.44402 0 468200 -389.44414 -389.44414 2.9332231 2.1409089 2.5572911 4.1014694 -389.44414 0 468300 -389.44414 -389.44414 0.43692796 0.34579766 0.67522511 0.2897611 -389.44414 0 468400 -389.44414 -389.44414 0.040818639 -0.034785869 0.063676595 0.09356519 -389.44414 0 468500 -389.44414 -389.44414 0.099034485 0.060872929 0.13082358 0.10540695 -389.44414 0 468600 -389.44414 -389.44414 0.010332345 0.023720706 -0.016246559 0.023522889 -389.44414 0 468629 -389.44414 -389.44414 -0.011747827 -0.015818121 -0.016162073 -0.0032632868 -389.44414 0 Loop time of 0.655004 on 1 procs for 656 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 = -389.438834781 -389.444138527 -389.444138527 Force two-norm initial, final = 0.652293 2.82693e-05 Force max component initial, final = 0.57684 1.95138e-05 Final line search alpha, max atom move = 1 1.95138e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5258 | 0.5258 | 0.5258 | 0.0 | 80.27 Neigh | 0.050604 | 0.050604 | 0.050604 | 0.0 | 7.73 Comm | 0.017295 | 0.017295 | 0.017295 | 0.0 | 2.64 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.09 Other | | 0.06058 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14577 ave 14577 max 14577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14577 Ave neighs/atom = 125.664 Neighbor list builds = 153 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468629 -389.46789 -389.46789 -278.23307 -172.26094 -49.959076 -612.47919 -389.46789 0 468700 -389.47355 -389.47355 -87.658638 -96.424141 -84.493708 -82.058064 -389.47355 0 468800 -389.47402 -389.47402 -0.062018506 4.012406 -1.3641533 -2.8343083 -389.47402 0 468900 -389.47403 -389.47403 0.20173054 0.42515912 -0.22001861 0.40005112 -389.47403 0 469000 -389.47403 -389.47403 0.009337036 0.0098506995 0.0086696612 0.0094907473 -389.47403 0 469100 -389.47403 -389.47403 0.0014379361 0.0012230015 0.0018117441 0.0012790626 -389.47403 0 469200 -389.47403 -389.47403 1.8538479e-06 1.5499809e-06 2.2759232e-06 1.7356397e-06 -389.47403 0 469300 -389.47403 -389.47403 6.7141523e-07 5.2441188e-07 8.2133028e-07 6.6850354e-07 -389.47403 0 469364 -389.47403 -389.47403 -6.5585406e-08 -2.7957355e-08 -9.6845259e-08 -7.1953603e-08 -389.47403 0 Loop time of 0.501424 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 = -389.46789313 -389.474029223 -389.474029223 Force two-norm initial, final = 0.78138 1.50801e-10 Force max component initial, final = 0.739791 1.16844e-10 Final line search alpha, max atom move = 1 1.16844e-10 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39034 | 0.39034 | 0.39034 | 0.0 | 77.85 Neigh | 0.044338 | 0.044338 | 0.044338 | 0.0 | 8.84 Comm | 0.017852 | 0.017852 | 0.017852 | 0.0 | 3.56 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.12 Other | | 0.04816 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14609 ave 14609 max 14609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14609 Ave neighs/atom = 125.94 Neighbor list builds = 136 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 : 469364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469364 -389.49901 -389.49901 -203.5945 -101.4483 -35.367354 -473.96785 -389.49901 0 469400 -389.50146 -389.50146 14.834927 -19.874678 27.828682 36.550777 -389.50146 0 469500 -389.50191 -389.50191 0.60714739 1.5922255 -0.70144558 0.93066222 -389.50191 0 469600 -389.50192 -389.50192 3.7588326 3.5906112 3.2360891 4.4497974 -389.50192 0 469700 -389.50192 -389.50192 -0.20017232 0.21649781 -0.65333405 -0.1636807 -389.50192 0 469800 -389.50192 -389.50192 -0.00045505775 0.00027097526 0.0041604922 -0.0057966407 -389.50192 0 469900 -389.50192 -389.50192 -1.5033527e-06 -7.0464875e-06 9.4334794e-07 1.5930814e-06 -389.50192 0 469996 -389.50192 -389.50192 4.4794411e-09 1.5535394e-08 -1.6199625e-08 1.4102555e-08 -389.50192 0 Loop time of 0.600854 on 1 procs for 632 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.499005415 -389.501920597 -389.501920597 Force two-norm initial, final = 0.595927 3.63595e-11 Force max component initial, final = 0.572073 1.95405e-11 Final line search alpha, max atom move = 1 1.95405e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5014 | 0.5014 | 0.5014 | 0.0 | 83.45 Neigh | 0.029069 | 0.029069 | 0.029069 | 0.0 | 4.84 Comm | 0.014987 | 0.014987 | 0.014987 | 0.0 | 2.49 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.09 Other | | 0.05472 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14609 ave 14609 max 14609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14609 Ave neighs/atom = 125.94 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 : 469996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469996 -389.51837 -389.51837 -149.07454 -77.318643 -53.911961 -315.99301 -389.51837 0 470000 -389.51857 -389.51857 -241.44223 -312.89811 -360.43811 -50.990477 -389.51857 0 470100 -389.51955 -389.51955 -1.3577497 0.76345283 -0.27320578 -4.5634961 -389.51955 0 470200 -389.51956 -389.51956 -0.037889276 -0.034497429 -0.12585278 0.046682386 -389.51956 0 470300 -389.51956 -389.51956 -0.042084575 -0.077643171 -0.076683936 0.028073384 -389.51956 0 470400 -389.51956 -389.51956 0.061039985 0.049026912 0.058081908 0.076011134 -389.51956 0 470500 -389.51956 -389.51956 0.057267872 0.046520492 0.063901189 0.061381933 -389.51956 0 470600 -389.51956 -389.51956 0.032959614 0.020760295 0.051817425 0.026301122 -389.51956 0 470700 -389.51956 -389.51956 0.00083358987 0.0030304315 -0.0015832105 0.0010535486 -389.51956 0 470800 -389.51956 -389.51956 0.0028395409 0.002658983 0.00036500682 0.0054946329 -389.51956 0 470900 -389.51956 -389.51956 3.7981183e-06 2.8915238e-06 4.2971269e-06 4.2057041e-06 -389.51956 0 471000 -389.51956 -389.51956 -6.6113903e-08 -5.5593322e-08 -5.611152e-08 -8.6636867e-08 -389.51956 0 471015 -389.51956 -389.51956 3.0663185e-08 2.7983436e-07 3.3810855e-07 -5.2595335e-07 -389.51956 0 Loop time of 0.833394 on 1 procs for 1019 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.518370951 -389.519562581 -389.519562581 Force two-norm initial, final = 0.404429 8.28255e-10 Force max component initial, final = 0.381241 6.34665e-10 Final line search alpha, max atom move = 1 6.34665e-10 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70024 | 0.70024 | 0.70024 | 0.0 | 84.02 Neigh | 0.01856 | 0.01856 | 0.01856 | 0.0 | 2.23 Comm | 0.030013 | 0.030013 | 0.030013 | 0.0 | 3.60 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.11 Other | | 0.08346 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 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 : 471015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471015 -389.52438 -389.52438 -156.69471 -140.4468 -133.9254 -195.71195 -389.52438 0 471100 -389.52482 -389.52482 -1.0393746 -1.6134156 -0.6020369 -0.90267136 -389.52482 0 471200 -389.52482 -389.52482 -0.2786051 0.55516024 -0.52173548 -0.86924004 -389.52482 0 471300 -389.52482 -389.52482 0.00030355845 0.00030289716 0.00030811544 0.00029966274 -389.52482 0 471373 -389.52482 -389.52482 5.2642886e-07 -3.2989905e-06 2.5076853e-06 2.3705917e-06 -389.52482 0 Loop time of 0.24534 on 1 procs for 358 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 = -389.524383875 -389.524822082 -389.524822082 Force two-norm initial, final = 0.335586 2.14106e-08 Force max component initial, final = 0.23606 4.85847e-09 Final line search alpha, max atom move = 1 4.85847e-09 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19651 | 0.19651 | 0.19651 | 0.0 | 80.10 Neigh | 0.015471 | 0.015471 | 0.015471 | 0.0 | 6.31 Comm | 0.0085785 | 0.0085785 | 0.0085785 | 0.0 | 3.50 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.13 Other | | 0.02442 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 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 : 471373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471373 -389.51857 -389.51857 -117.86822 -142.29057 -155.13943 -56.17465 -389.51857 0 471400 -389.5186 -389.5186 -4.975271 -4.9864439 -5.2249975 -4.7143715 -389.5186 0 471500 -389.5186 -389.5186 0.064126405 0.063277566 0.063559001 0.065542649 -389.5186 0 471600 -389.5186 -389.5186 0.00057976543 -0.0036321017 0.0018988458 0.0034725522 -389.5186 0 471640 -389.5186 -389.5186 0.007990288 0.01239454 0.0015896316 0.0099866927 -389.5186 0 Loop time of 0.163179 on 1 procs for 267 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 = -389.51856518 -389.518603827 -389.518603827 Force two-norm initial, final = 0.262875 1.98804e-05 Force max component initial, final = 0.187078 1.4945e-05 Final line search alpha, max atom move = 1 1.4945e-05 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13712 | 0.13712 | 0.13712 | 0.0 | 84.03 Neigh | 0.0038123 | 0.0038123 | 0.0038123 | 0.0 | 2.34 Comm | 0.0053473 | 0.0053473 | 0.0053473 | 0.0 | 3.28 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.03 Modify | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.14 Other | | 0.01662 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 11 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 : 471640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471640 -389.50168 -389.50168 -35.84101 -82.405928 -119.13995 94.022848 -389.50168 0 471700 -389.50186 -389.50186 -3.524637 -8.8670759 6.6550114 -8.3618466 -389.50186 0 471800 -389.50186 -389.50186 0.084822475 0.12367885 0.037228481 0.093560092 -389.50186 0 471900 -389.50186 -389.50186 0.13851388 -0.02825078 0.20733796 0.23645445 -389.50186 0 472000 -389.50186 -389.50186 -0.064390532 -0.085857059 -0.047799485 -0.059515052 -389.50186 0 472100 -389.50186 -389.50186 0.00011992116 -0.0009500003 -0.00020613785 0.0015159016 -389.50186 0 472200 -389.50186 -389.50186 2.2141859e-05 -3.1164854e-05 4.5426324e-05 5.2164106e-05 -389.50186 0 472300 -389.50186 -389.50186 1.0547948e-08 3.3916411e-09 5.7674207e-09 2.2484782e-08 -389.50186 0 472385 -389.50186 -389.50186 1.8847598e-08 1.7435419e-08 1.4893538e-08 2.4213839e-08 -389.50186 0 Loop time of 0.632397 on 1 procs for 745 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.501679818 -389.501860814 -389.501860814 Force two-norm initial, final = 0.21131 4.26676e-11 Force max component initial, final = 0.143644 2.91875e-11 Final line search alpha, max atom move = 1 2.91875e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53008 | 0.53008 | 0.53008 | 0.0 | 83.82 Neigh | 0.015136 | 0.015136 | 0.015136 | 0.0 | 2.39 Comm | 0.016369 | 0.016369 | 0.016369 | 0.0 | 2.59 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.11 Other | | 0.07003 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 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 : 472385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472385 -389.47633 -389.47633 49.191971 0.92432344 -72.906269 219.55786 -389.47633 0 472400 -389.47692 -389.47692 -2.6500875 -25.24265 10.652214 6.640173 -389.47692 0 472500 -389.47707 -389.47707 4.5878584 13.196079 -2.9456586 3.5131549 -389.47707 0 472600 -389.47708 -389.47708 0.68290712 0.23430339 0.52305767 1.2913603 -389.47708 0 472700 -389.47708 -389.47708 0.19879886 0.33957964 -0.065932839 0.32274979 -389.47708 0 472800 -389.47708 -389.47708 0.0032761676 0.0076714581 0.0053819483 -0.0032249037 -389.47708 0 472900 -389.47708 -389.47708 2.4019971e-05 7.427287e-05 0.00042953657 -0.00043174953 -389.47708 0 473000 -389.47708 -389.47708 1.2881288e-06 -3.0907412e-06 2.700278e-05 -2.0047652e-05 -389.47708 0 473100 -389.47708 -389.47708 -7.4349433e-08 1.7260426e-07 -1.3851214e-07 -2.5714042e-07 -389.47708 0 473196 -389.47708 -389.47708 1.3327467e-09 -9.4595586e-10 3.4680027e-09 1.4761932e-09 -389.47708 0 Loop time of 0.654726 on 1 procs for 811 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.476331859 -389.477076399 -389.477076399 Force two-norm initial, final = 0.28831 7.33183e-12 Force max component initial, final = 0.26471 4.18232e-12 Final line search alpha, max atom move = 1 4.18232e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53891 | 0.53891 | 0.53891 | 0.0 | 82.31 Neigh | 0.031291 | 0.031291 | 0.031291 | 0.0 | 4.78 Comm | 0.016958 | 0.016958 | 0.016958 | 0.0 | 2.59 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.11 Other | | 0.06673 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14613 ave 14613 max 14613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14613 Ave neighs/atom = 125.974 Neighbor list builds = 32 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 : 473196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473196 -389.44714 -389.44714 130.52813 109.40622 -30.697463 312.87563 -389.44714 0 473200 -389.44731 -389.44731 -68.121853 -120.65586 -202.72124 119.01154 -389.44731 0 473300 -389.4486 -389.4486 31.60763 27.344942 33.03171 34.446238 -389.4486 0 473400 -389.44861 -389.44861 0.16263389 1.0174337 -0.30456973 -0.22496233 -389.44861 0 473500 -389.44861 -389.44861 0.17803266 0.21805067 -0.033629559 0.34967686 -389.44861 0 473600 -389.44861 -389.44861 -0.025030951 -0.027460564 -0.022914438 -0.02471785 -389.44861 0 473682 -389.44861 -389.44861 -0.0017080015 -0.0012590917 -0.0016270678 -0.0022378449 -389.44861 0 Loop time of 0.314997 on 1 procs for 486 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 = -389.447142768 -389.448606562 -389.448606562 Force two-norm initial, final = 0.41352 3.67828e-06 Force max component initial, final = 0.377262 2.69796e-06 Final line search alpha, max atom move = 1 2.69796e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25173 | 0.25173 | 0.25173 | 0.0 | 79.92 Neigh | 0.020948 | 0.020948 | 0.020948 | 0.0 | 6.65 Comm | 0.011011 | 0.011011 | 0.011011 | 0.0 | 3.50 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.13 Other | | 0.03083 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 56 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473682 -389.42006 -389.42006 215.68305 249.0607 7.9648428 390.02359 -389.42006 0 473700 -389.42193 -389.42193 -4.8286826 -5.3537508 -42.507433 33.375136 -389.42193 0 473800 -389.42235 -389.42235 0.093100959 -0.92583131 -0.72810525 1.9332394 -389.42235 0 473900 -389.42236 -389.42236 -0.4209386 -0.43536826 -0.36310462 -0.46434292 -389.42236 0 474000 -389.42236 -389.42236 -0.11580661 -0.18972161 -0.15254739 -0.0051508298 -389.42236 0 474100 -389.42236 -389.42236 0.37172992 0.63480318 0.24063432 0.23975224 -389.42236 0 474200 -389.42236 -389.42236 0.037142388 0.14128602 -0.0080382757 -0.021820577 -389.42236 0 474300 -389.42236 -389.42236 0.14143757 0.19674248 0.072873296 0.15469694 -389.42236 0 474400 -389.42236 -389.42236 -0.0041651575 -0.017545387 -0.0044533802 0.0095032946 -389.42236 0 474500 -389.42236 -389.42236 0.00029366488 0.0024847852 0.00058287147 -0.002186662 -389.42236 0 474600 -389.42236 -389.42236 -2.3375498e-05 -8.2965617e-06 -3.2805592e-05 -2.9024342e-05 -389.42236 0 474700 -389.42236 -389.42236 6.5174083e-08 8.3097274e-08 6.2581156e-08 4.9843819e-08 -389.42236 0 474752 -389.42236 -389.42236 -2.3130467e-08 -2.9935381e-08 -3.5303262e-08 -4.1527583e-09 -389.42236 0 Loop time of 0.926652 on 1 procs for 1070 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.420064351 -389.422356558 -389.422356558 Force two-norm initial, final = 0.570344 5.6347e-11 Force max component initial, final = 0.470409 4.26084e-11 Final line search alpha, max atom move = 1 4.26084e-11 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76683 | 0.76683 | 0.76683 | 0.0 | 82.75 Neigh | 0.034094 | 0.034094 | 0.034094 | 0.0 | 3.68 Comm | 0.038336 | 0.038336 | 0.038336 | 0.0 | 4.14 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.10 Other | | 0.08628 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 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 : 474752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474752 -389.40124 -389.40124 272.22673 343.19504 30.073371 443.41179 -389.40124 0 474800 -389.40384 -389.40384 -10.95663 35.525778 41.265617 -109.66129 -389.40384 0 474900 -389.40417 -389.40417 1.1423443 3.106986 1.8610556 -1.5410087 -389.40417 0 475000 -389.40418 -389.40418 2.927776 2.9388481 3.3963118 2.4481681 -389.40418 0 475100 -389.40418 -389.40418 -0.15041567 -0.15422743 -0.16798196 -0.12903763 -389.40418 0 475200 -389.40418 -389.40418 0.044423849 0.049034083 0.051741668 0.032495797 -389.40418 0 475221 -389.40418 -389.40418 -0.01839897 -0.010525882 -0.011686656 -0.032984371 -389.40418 0 Loop time of 0.677633 on 1 procs for 469 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 = -389.401236688 -389.40418252 -389.40418252 Force two-norm initial, final = 0.68809 5.78007e-05 Force max component initial, final = 0.535033 3.97971e-05 Final line search alpha, max atom move = 1 3.97971e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50634 | 0.50634 | 0.50634 | 0.0 | 74.72 Neigh | 0.038851 | 0.038851 | 0.038851 | 0.0 | 5.73 Comm | 0.028183 | 0.028183 | 0.028183 | 0.0 | 4.16 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.06 Other | | 0.1038 | | | 15.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14570 ave 14570 max 14570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14570 Ave neighs/atom = 125.603 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 : 475221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475221 -389.39172 -389.39172 235.07731 253.36172 12.960628 438.90959 -389.39172 0 475300 -389.39439 -389.39439 -19.694256 -22.146494 -60.715704 23.779431 -389.39439 0 475400 -389.39448 -389.39448 3.6805924 1.4698403 8.8133052 0.7586318 -389.39448 0 475500 -389.39448 -389.39448 0.02448245 0.12621089 -0.43024375 0.37748021 -389.39448 0 475600 -389.39448 -389.39448 0.94493293 1.5018537 0.57014261 0.76280246 -389.39448 0 475700 -389.39448 -389.39448 0.38644027 0.12592009 0.50292644 0.53047428 -389.39448 0 475800 -389.39448 -389.39448 0.19337778 0.34301652 0.14152929 0.095587532 -389.39448 0 475900 -389.39448 -389.39448 0.11789684 0.070345479 0.13183872 0.15150631 -389.39448 0 476000 -389.39448 -389.39448 -0.012515105 0.062726016 -0.08278388 -0.017487451 -389.39448 0 476100 -389.39448 -389.39448 -0.00051136594 0.039531568 -0.036160369 -0.0049052972 -389.39448 0 476200 -389.39448 -389.39448 -0.00089769902 -0.0048180037 -0.0015231199 0.0036480266 -389.39448 0 476300 -389.39448 -389.39448 -1.0088901e-06 3.9795077e-05 1.4417503e-05 -5.7239251e-05 -389.39448 0 476400 -389.39448 -389.39448 1.9782968e-06 2.137948e-06 1.9712474e-06 1.8256951e-06 -389.39448 0 476500 -389.39448 -389.39448 2.9005661e-09 3.3012574e-09 5.1649338e-09 2.3550705e-10 -389.39448 0 476511 -389.39448 -389.39448 -1.8975993e-08 -4.6072273e-09 -1.9317276e-08 -3.3003475e-08 -389.39448 0 Loop time of 1.62742 on 1 procs for 1290 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.391722913 -389.394480146 -389.394480146 Force two-norm initial, final = 0.620082 4.82558e-11 Force max component initial, final = 0.529904 3.9837e-11 Final line search alpha, max atom move = 1 3.9837e-11 Iterations, force evaluations = 1290 2580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3894 | 1.3894 | 1.3894 | 0.0 | 85.38 Neigh | 0.02375 | 0.02375 | 0.02375 | 0.0 | 1.46 Comm | 0.067858 | 0.067858 | 0.067858 | 0.0 | 4.17 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.02 Modify | 0.0011928 | 0.0011928 | 0.0011928 | 0.0 | 0.07 Other | | 0.1449 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 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 : 476511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476511 -389.39015 -389.39015 266.75015 325.44097 20.039351 454.77011 -389.39015 0 476600 -389.39288 -389.39288 32.170667 4.7031983 39.466778 52.342023 -389.39288 0 476700 -389.39301 -389.39301 0.10023575 0.25352527 -0.035729687 0.082911672 -389.39301 0 476800 -389.39302 -389.39302 -0.29388409 -0.34303007 -0.29174456 -0.24687763 -389.39302 0 476866 -389.39302 -389.39302 -3.1564062e-06 -4.8114452e-05 1.1564474e-05 2.708076e-05 -389.39302 0 Loop time of 0.255501 on 1 procs for 355 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.390151406 -389.393016056 -389.393016056 Force two-norm initial, final = 0.682275 1.0935e-06 Force max component initial, final = 0.549366 2.39778e-07 Final line search alpha, max atom move = 0.5 1.19889e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19524 | 0.19524 | 0.19524 | 0.0 | 76.41 Neigh | 0.025035 | 0.025035 | 0.025035 | 0.0 | 9.80 Comm | 0.0093312 | 0.0093312 | 0.0093312 | 0.0 | 3.65 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.15 Other | | 0.02547 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14479 ave 14479 max 14479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14479 Ave neighs/atom = 124.819 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 : 476866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476866 -389.39703 -389.39703 191.979 231.7322 11.648263 332.55652 -389.39703 0 476900 -389.3981 -389.3981 11.95731 12.490097 9.9254751 13.456357 -389.3981 0 477000 -389.39825 -389.39825 -0.42618426 4.6451379 -1.4965329 -4.4271578 -389.39825 0 477100 -389.39826 -389.39826 0.82923362 1.0054632 0.58652308 0.89571459 -389.39826 0 477200 -389.39826 -389.39826 0.767167 0.65365902 0.90385345 0.74398855 -389.39826 0 477300 -389.39826 -389.39826 -0.0057052212 -0.029839168 0.029591503 -0.016867999 -389.39826 0 477400 -389.39826 -389.39826 -0.00095625664 -0.01359548 0.0091835874 0.0015431229 -389.39826 0 477429 -389.39826 -389.39826 9.833988e-05 0.00088110714 -0.00088054474 0.00029445724 -389.39826 0 Loop time of 0.695989 on 1 procs for 563 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.397033242 -389.398258475 -389.398258475 Force two-norm initial, final = 0.49404 2.08988e-06 Force max component initial, final = 0.401983 1.06532e-06 Final line search alpha, max atom move = 1 1.06532e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57866 | 0.57866 | 0.57866 | 0.0 | 83.14 Neigh | 0.02608 | 0.02608 | 0.02608 | 0.0 | 3.75 Comm | 0.014687 | 0.014687 | 0.014687 | 0.0 | 2.11 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.08 Other | | 0.0759 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14479 ave 14479 max 14479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14479 Ave neighs/atom = 124.819 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 : 477429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477429 -389.40149 -389.40149 73.355906 26.335516 0.25819638 193.474 -389.40149 0 477500 -389.40181 -389.40181 1.8702464 5.1575144 8.78525 -8.3320253 -389.40181 0 477600 -389.40183 -389.40183 0.068237165 0.17772512 -0.057501879 0.084488249 -389.40183 0 477700 -389.40183 -389.40183 0.2072698 0.56423557 -0.34768768 0.40526152 -389.40183 0 477800 -389.40183 -389.40183 0.10253527 0.10474939 0.093395653 0.10946076 -389.40183 0 477900 -389.40183 -389.40183 -0.0061848659 0.0019657149 0.021302179 -0.041822492 -389.40183 0 478000 -389.40183 -389.40183 -4.0654431e-05 5.4571347e-05 -0.00013677249 -3.9762154e-05 -389.40183 0 478100 -389.40183 -389.40183 -8.8733451e-07 -6.076282e-07 -1.2045916e-06 -8.4978373e-07 -389.40183 0 478104 -389.40183 -389.40183 6.9928645e-08 1.2100826e-09 -4.6069162e-08 2.5464502e-07 -389.40183 0 Loop time of 0.690369 on 1 procs for 675 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.401491624 -389.401830495 -389.401830495 Force two-norm initial, final = 0.237713 6.06651e-10 Force max component initial, final = 0.233952 3.07872e-10 Final line search alpha, max atom move = 1 3.07872e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52145 | 0.52145 | 0.52145 | 0.0 | 75.53 Neigh | 0.077482 | 0.077482 | 0.077482 | 0.0 | 11.22 Comm | 0.038181 | 0.038181 | 0.038181 | 0.0 | 5.53 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.10 Other | | 0.05241 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14463 ave 14463 max 14463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14463 Ave neighs/atom = 124.681 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 : 478104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478104 -389.40103 -389.40103 77.98927 25.480799 9.1045867 199.38242 -389.40103 0 478200 -389.40137 -389.40137 -16.296942 -15.287911 -14.163168 -19.439746 -389.40137 0 478300 -389.40138 -389.40138 0.33600189 1.0664538 -0.44038547 0.38193735 -389.40138 0 478400 -389.40138 -389.40138 0.16078914 0.11930983 0.13940323 0.22365436 -389.40138 0 478500 -389.40138 -389.40138 0.021290916 0.019556124 0.021554917 0.022761707 -389.40138 0 478593 -389.40138 -389.40138 7.191519e-05 0.0001238395 7.6273232e-05 1.5632837e-05 -389.40138 0 Loop time of 0.53901 on 1 procs for 489 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.401026132 -389.401380743 -389.401380743 Force two-norm initial, final = 0.244523 9.06784e-07 Force max component initial, final = 0.241135 2.28213e-07 Final line search alpha, max atom move = 1 2.28213e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45303 | 0.45303 | 0.45303 | 0.0 | 84.05 Neigh | 0.023679 | 0.023679 | 0.023679 | 0.0 | 4.39 Comm | 0.012098 | 0.012098 | 0.012098 | 0.0 | 2.24 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.09 Other | | 0.04966 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 67 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478593 -389.39707 -389.39707 89.918999 28.846013 20.705674 220.20531 -389.39707 0 478600 -389.39725 -389.39725 -6.4896901 -10.538146 -10.550828 1.6199028 -389.39725 0 478700 -389.39751 -389.39751 -19.97271 -37.343706 -1.1490384 -21.425384 -389.39751 0 478800 -389.39752 -389.39752 -0.013646658 0.19311916 -0.24446068 0.010401546 -389.39752 0 478900 -389.39752 -389.39752 0.36071035 0.20543485 0.54427252 0.33242367 -389.39752 0 478986 -389.39752 -389.39752 0.035597844 0.029958703 0.037923648 0.03891118 -389.39752 0 Loop time of 0.525224 on 1 procs for 393 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.397072209 -389.397515291 -389.397515291 Force two-norm initial, final = 0.270906 9.60119e-05 Force max component initial, final = 0.266367 4.70587e-05 Final line search alpha, max atom move = 1 4.70587e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41803 | 0.41803 | 0.41803 | 0.0 | 79.59 Neigh | 0.041145 | 0.041145 | 0.041145 | 0.0 | 7.83 Comm | 0.010146 | 0.010146 | 0.010146 | 0.0 | 1.93 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.07 Other | | 0.05547 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 478986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478986 -389.39179 -389.39179 25.130285 -117.98506 26.805525 166.57039 -389.39179 0 479000 -389.39191 -389.39191 -2.0736943 -0.36184562 -0.95653315 -4.9027041 -389.39191 0 479100 -389.39203 -389.39203 -1.5350275 -2.088097 -3.5999702 1.0829848 -389.39203 0 479200 -389.39203 -389.39203 -3.9837759 -4.8960683 -4.7223347 -2.3329247 -389.39203 0 479300 -389.39203 -389.39203 -0.87361662 -1.2314259 -1.2881069 -0.10131708 -389.39203 0 479400 -389.39203 -389.39203 0.0063357198 0.0052391407 0.041086102 -0.027318084 -389.39203 0 479500 -389.39203 -389.39203 -0.0006558376 -0.00011049801 0.00039406242 -0.0022510772 -389.39203 0 479506 -389.39203 -389.39203 -0.00018524984 -0.00040864932 -0.00024932991 0.00010222971 -389.39203 0 Loop time of 0.681601 on 1 procs for 520 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 = -389.391785254 -389.39203145 -389.39203145 Force two-norm initial, final = 0.250208 1.57702e-06 Force max component initial, final = 0.201534 4.94595e-07 Final line search alpha, max atom move = 1 4.94595e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5601 | 0.5601 | 0.5601 | 0.0 | 82.17 Neigh | 0.023566 | 0.023566 | 0.023566 | 0.0 | 3.46 Comm | 0.011852 | 0.011852 | 0.011852 | 0.0 | 1.74 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.07 Other | | 0.08548 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 479506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479506 -389.38947 -389.38947 -65.880231 -268.22729 31.647254 38.939346 -389.38947 0 479600 -389.38968 -389.38968 -0.089265764 -0.12252296 -0.072976316 -0.072298016 -389.38968 0 479700 -389.38968 -389.38968 -0.00044447289 -0.00073904626 -0.0002931368 -0.00030123561 -389.38968 0 479800 -389.38968 -389.38968 -3.8691446e-06 -1.6112791e-05 6.9975951e-05 -6.5470594e-05 -389.38968 0 479900 -389.38968 -389.38968 -1.3455755e-07 -2.7835806e-07 4.2342654e-08 -1.6765725e-07 -389.38968 0 479919 -389.38968 -389.38968 3.7533821e-07 -1.017574e-06 1.1784395e-06 9.6514906e-07 -389.38968 0 Loop time of 0.351064 on 1 procs for 413 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.389472729 -389.38968432 -389.38968432 Force two-norm initial, final = 0.332426 2.22566e-09 Force max component initial, final = 0.324562 1.4256e-09 Final line search alpha, max atom move = 1 1.4256e-09 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28837 | 0.28837 | 0.28837 | 0.0 | 82.14 Neigh | 0.0051734 | 0.0051734 | 0.0051734 | 0.0 | 1.47 Comm | 0.010138 | 0.010138 | 0.010138 | 0.0 | 2.89 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.12 Other | | 0.04689 | | | 13.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 479919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479919 -389.39087 -389.39087 -78.173687 -219.54588 44.447251 -59.422433 -389.39087 0 480000 -389.39115 -389.39115 1.7817357 2.048752 1.9566288 1.3398262 -389.39115 0 480100 -389.39116 -389.39116 0.37122607 0.29395391 0.36825065 0.45147366 -389.39116 0 480200 -389.39116 -389.39116 -0.01924426 0.022506992 -0.29265715 0.21241738 -389.39116 0 480300 -389.39116 -389.39116 0.0062222476 0.0065880432 -0.00011237903 0.012191079 -389.39116 0 480400 -389.39116 -389.39116 -0.00016104759 -0.00015062094 -0.00016251248 -0.00017000934 -389.39116 0 480474 -389.39116 -389.39116 -4.7598769e-06 -5.80971e-06 -2.6205635e-06 -5.8493572e-06 -389.39116 0 Loop time of 0.386485 on 1 procs for 555 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 = -389.390870256 -389.391155122 -389.391155122 Force two-norm initial, final = 0.283708 1.31951e-08 Force max component initial, final = 0.26563 7.07638e-09 Final line search alpha, max atom move = 1 7.07638e-09 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32326 | 0.32326 | 0.32326 | 0.0 | 83.64 Neigh | 0.0057256 | 0.0057256 | 0.0057256 | 0.0 | 1.48 Comm | 0.012958 | 0.012958 | 0.012958 | 0.0 | 3.35 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.03 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.15 Other | | 0.04387 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 480474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480474 -389.39481 -389.39481 -131.20762 -264.05956 36.609306 -166.17259 -389.39481 0 480500 -389.3954 -389.3954 -6.0569932 -18.048358 -9.5947107 9.4720894 -389.3954 0 480600 -389.39546 -389.39546 -0.56036054 -0.93059545 -0.44378919 -0.30669698 -389.39546 0 480672 -389.39546 -389.39546 -0.024468027 -0.0089185682 -0.035816974 -0.028668539 -389.39546 0 Loop time of 0.162101 on 1 procs for 198 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 = -389.394814206 -389.395458741 -389.395458741 Force two-norm initial, final = 0.384327 7.61428e-05 Force max component initial, final = 0.319444 4.33096e-05 Final line search alpha, max atom move = 1 4.33096e-05 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12377 | 0.12377 | 0.12377 | 0.0 | 76.35 Neigh | 0.014817 | 0.014817 | 0.014817 | 0.0 | 9.14 Comm | 0.0060067 | 0.0060067 | 0.0060067 | 0.0 | 3.71 Output | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.03 Modify | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.15 Other | | 0.01722 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14513 ave 14513 max 14513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14513 Ave neighs/atom = 125.112 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 : 480672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480672 -389.40444 -389.40444 -159.66238 -298.44708 33.818581 -214.35865 -389.40444 0 480700 -389.40529 -389.40529 26.761963 16.948739 28.615357 34.721792 -389.40529 0 480800 -389.40539 -389.40539 6.2368582 -5.9605334 8.8151576 15.85595 -389.40539 0 480900 -389.40539 -389.40539 -0.16298404 -0.055272463 -0.13283205 -0.30084761 -389.40539 0 481000 -389.40539 -389.40539 -0.0067719355 -0.016153856 0.044639486 -0.048801437 -389.40539 0 481100 -389.40539 -389.40539 0.00060128684 0.0017713864 -0.003109449 0.0031419231 -389.40539 0 481200 -389.40539 -389.40539 7.541093e-05 0.0001220892 0.0001001876 3.955992e-06 -389.40539 0 481300 -389.40539 -389.40539 -6.2163788e-05 -6.9249036e-05 -5.2933131e-05 -6.4309198e-05 -389.40539 0 481378 -389.40539 -389.40539 -5.0680786e-09 4.8175795e-07 -3.3951377e-07 -1.5744842e-07 -389.40539 0 Loop time of 0.483358 on 1 procs for 706 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.404442279 -389.405388607 -389.405388607 Force two-norm initial, final = 0.451254 4.38112e-09 Force max component initial, final = 0.360958 1.01916e-09 Final line search alpha, max atom move = 0.5 5.0958e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38989 | 0.38989 | 0.38989 | 0.0 | 80.66 Neigh | 0.019242 | 0.019242 | 0.019242 | 0.0 | 3.98 Comm | 0.017263 | 0.017263 | 0.017263 | 0.0 | 3.57 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.03 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.14 Other | | 0.05616 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 481378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481378 -389.41912 -389.41912 -92.193222 -174.12529 67.618171 -170.07255 -389.41912 0 481400 -389.41962 -389.41962 -44.013846 -42.37253 -58.458366 -31.210642 -389.41962 0 481500 -389.41972 -389.41972 -9.9711477 -6.8097931 -13.476877 -9.6267725 -389.41972 0 481600 -389.41972 -389.41972 -0.26058124 -0.31254731 -0.0059522769 -0.46324413 -389.41972 0 481700 -389.41972 -389.41972 0.062917113 0.076691049 0.056246187 0.055814103 -389.41972 0 481800 -389.41972 -389.41972 3.7099547e-06 0.00065798439 -0.0010557238 0.00040886929 -389.41972 0 481900 -389.41972 -389.41972 1.1327525e-06 -3.4638843e-05 7.9689318e-05 -4.1652217e-05 -389.41972 0 482000 -389.41972 -389.41972 8.462545e-08 -1.1730173e-08 -9.9078325e-08 3.6468485e-07 -389.41972 0 482095 -389.41972 -389.41972 2.628732e-09 2.3218613e-09 4.9232016e-09 6.41133e-10 -389.41972 0 Loop time of 0.51146 on 1 procs for 717 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 = -389.419115483 -389.419724636 -389.419724636 Force two-norm initial, final = 0.309961 1.1069e-11 Force max component initial, final = 0.210534 5.95015e-12 Final line search alpha, max atom move = 1 5.95015e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41134 | 0.41134 | 0.41134 | 0.0 | 80.42 Neigh | 0.023076 | 0.023076 | 0.023076 | 0.0 | 4.51 Comm | 0.019175 | 0.019175 | 0.019175 | 0.0 | 3.75 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.03 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.13 Other | | 0.05704 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 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 : 482095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482095 -389.43475 -389.43475 -11.256937 -44.045653 107.79182 -97.51698 -389.43475 0 482100 -389.4349 -389.4349 -23.710696 -36.48937 -23.118173 -11.524544 -389.4349 0 482200 -389.43498 -389.43498 -0.93731998 -2.5563091 0.88522285 -1.1408737 -389.43498 0 482300 -389.43498 -389.43498 -0.24132739 -0.28771525 -0.63650338 0.20023645 -389.43498 0 482400 -389.43498 -389.43498 -0.0024489516 0.1770309 -0.06533775 -0.11904001 -389.43498 0 482500 -389.43498 -389.43498 0.048991441 0.073054509 0.047864554 0.026055261 -389.43498 0 482600 -389.43498 -389.43498 -0.00035941125 -0.00034936301 -0.00048077103 -0.0002480997 -389.43498 0 482700 -389.43498 -389.43498 1.176497e-06 1.9788896e-06 1.0607746e-06 4.8982658e-07 -389.43498 0 482800 -389.43498 -389.43498 4.0640698e-08 4.4840221e-08 4.1584667e-08 3.5497206e-08 -389.43498 0 482836 -389.43498 -389.43498 9.4330191e-11 2.2799822e-09 -7.0255152e-09 5.0285236e-09 -389.43498 0 Loop time of 0.501648 on 1 procs for 741 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 = -389.43475163 -389.434977823 -389.434977823 Force two-norm initial, final = 0.186264 1.37642e-11 Force max component initial, final = 0.130304 8.49063e-12 Final line search alpha, max atom move = 1 8.49063e-12 Iterations, force evaluations = 741 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41382 | 0.41382 | 0.41382 | 0.0 | 82.49 Neigh | 0.012269 | 0.012269 | 0.012269 | 0.0 | 2.45 Comm | 0.017838 | 0.017838 | 0.017838 | 0.0 | 3.56 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.03 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.14 Other | | 0.05686 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482836 -389.44847 -389.44847 52.547273 45.985976 132.89441 -21.238568 -389.44847 0 482900 -389.4485 -389.4485 0.79439296 2.8505142 -1.1812989 0.71396351 -389.4485 0 483000 -389.4485 -389.4485 0.11245214 0.070521526 0.078208481 0.18862642 -389.4485 0 483100 -389.4485 -389.4485 0.10160933 0.073077297 0.21140896 0.020341741 -389.4485 0 483200 -389.4485 -389.4485 -0.14603034 -0.26101561 -0.18929376 0.012218346 -389.4485 0 483300 -389.4485 -389.4485 0.00048842172 0.00048685034 0.00051121538 0.00046719943 -389.4485 0 483303 -389.4485 -389.4485 -0.00019337981 -0.00019758784 -0.00017086164 -0.00021168997 -389.4485 0 Loop time of 0.34817 on 1 procs for 467 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.448468424 -389.448497173 -389.448497173 Force two-norm initial, final = 0.172157 5.56459e-07 Force max component initial, final = 0.160638 2.55924e-07 Final line search alpha, max atom move = 1 2.55924e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28729 | 0.28729 | 0.28729 | 0.0 | 82.51 Neigh | 0.0037553 | 0.0037553 | 0.0037553 | 0.0 | 1.08 Comm | 0.010906 | 0.010906 | 0.010906 | 0.0 | 3.13 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.14 Other | | 0.04564 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 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 : 483303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483303 -389.45839 -389.45839 53.618726 60.58018 108.78788 -8.5118855 -389.45839 0 483400 -389.4584 -389.4584 0.25438936 0.2231076 0.20397629 0.3360842 -389.4584 0 483500 -389.4584 -389.4584 0.047649878 0.021699564 0.027295928 0.093954141 -389.4584 0 483600 -389.4584 -389.4584 0.018492389 0.023016069 0.017957452 0.014503647 -389.4584 0 483603 -389.4584 -389.4584 -0.014492148 -0.019974314 -0.0151318 -0.0083703289 -389.4584 0 Loop time of 0.195916 on 1 procs for 300 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.458387743 -389.458398375 -389.458398375 Force two-norm initial, final = 0.150924 3.24535e-05 Force max component initial, final = 0.131505 2.41462e-05 Final line search alpha, max atom move = 1 2.41462e-05 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16602 | 0.16602 | 0.16602 | 0.0 | 84.74 Neigh | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.44 Comm | 0.0065598 | 0.0065598 | 0.0065598 | 0.0 | 3.35 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.03 Modify | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.15 Other | | 0.02212 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14549 ave 14549 max 14549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14549 Ave neighs/atom = 125.422 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 : 483603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483603 -389.46259 -389.46259 -23.670626 -5.0838748 34.871414 -100.79942 -389.46259 0 483700 -389.4627 -389.4627 3.1629695 5.3970134 2.0602423 2.0316528 -389.4627 0 483800 -389.4627 -389.4627 0.60241159 0.7822048 0.56260704 0.46242291 -389.4627 0 483900 -389.4627 -389.4627 0.31788312 0.19440954 0.3812822 0.37795763 -389.4627 0 484000 -389.4627 -389.4627 0.0026609066 -0.48818661 0.042606455 0.45356288 -389.4627 0 484100 -389.4627 -389.4627 -0.0076215505 -0.0082969801 -0.0091720124 -0.005395659 -389.4627 0 484200 -389.4627 -389.4627 -0.00018639911 -0.00018856837 -0.00029379526 -7.6833684e-05 -389.4627 0 484300 -389.4627 -389.4627 -4.5892939e-06 -1.2110166e-05 -6.2149414e-06 4.5572255e-06 -389.4627 0 484367 -389.4627 -389.4627 -4.313427e-08 -4.0220029e-08 -5.3442157e-08 -3.5740624e-08 -389.4627 0 Loop time of 0.504809 on 1 procs for 764 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 = -389.462591696 -389.462697026 -389.462697026 Force two-norm initial, final = 0.129679 4.41647e-10 Force max component initial, final = 0.121856 8.00877e-11 Final line search alpha, max atom move = 1 8.00877e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42122 | 0.42122 | 0.42122 | 0.0 | 83.44 Neigh | 0.0086761 | 0.0086761 | 0.0086761 | 0.0 | 1.72 Comm | 0.01737 | 0.01737 | 0.01737 | 0.0 | 3.44 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.15 Other | | 0.05664 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14549 ave 14549 max 14549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14549 Ave neighs/atom = 125.422 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 : 484367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484367 -389.46019 -389.46019 -48.257659 -16.556657 16.411877 -144.6282 -389.46019 0 484400 -389.46034 -389.46034 9.0270373 9.3807853 8.8534378 8.8468889 -389.46034 0 484500 -389.46042 -389.46042 -0.049927021 0.015856987 -0.35662963 0.19099158 -389.46042 0 484600 -389.46042 -389.46042 -0.40034547 -0.059965458 -0.50500296 -0.636068 -389.46042 0 484700 -389.46042 -389.46042 -0.86484498 -1.1579836 -1.0163482 -0.42020313 -389.46042 0 484800 -389.46042 -389.46042 -0.00071233577 -0.038960914 0.025087631 0.011736276 -389.46042 0 484900 -389.46042 -389.46042 0.00015866958 1.8779998e-05 0.00022509167 0.00023213706 -389.46042 0 484928 -389.46042 -389.46042 0.00011535489 0.0006696207 -0.00031258017 -1.0975862e-05 -389.46042 0 Loop time of 0.381145 on 1 procs for 561 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 = -389.4601932 -389.460423283 -389.460423283 Force two-norm initial, final = 0.17886 9.17711e-07 Force max component initial, final = 0.174824 8.09229e-07 Final line search alpha, max atom move = 1 8.09229e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30542 | 0.30542 | 0.30542 | 0.0 | 80.13 Neigh | 0.021574 | 0.021574 | 0.021574 | 0.0 | 5.66 Comm | 0.013369 | 0.013369 | 0.013369 | 0.0 | 3.51 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.15 Other | | 0.0401 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14512 ave 14512 max 14512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14512 Ave neighs/atom = 125.103 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 : 484928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484928 -389.45144 -389.45144 -5.811381 20.527027 31.433312 -69.394482 -389.45144 0 485000 -389.45164 -389.45164 -0.49792846 -4.3389464 5.2180072 -2.3728463 -389.45164 0 485100 -389.45164 -389.45164 0.48841512 0.11430535 0.97169989 0.37924012 -389.45164 0 485200 -389.45164 -389.45164 0.25652036 0.47726905 -0.0025053413 0.29479738 -389.45164 0 485300 -389.45164 -389.45164 0.15147161 -0.21827783 0.36240134 0.31029133 -389.45164 0 485400 -389.45164 -389.45164 -0.012607003 -0.0046426194 -0.0051315051 -0.028046883 -389.45164 0 485478 -389.45164 -389.45164 -0.0010427531 -0.0011266183 -0.0038188453 0.0018172044 -389.45164 0 Loop time of 0.402887 on 1 procs for 550 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 = -389.451444219 -389.451641746 -389.451641746 Force two-norm initial, final = 0.105902 6.00023e-06 Force max component initial, final = 0.0838689 4.61504e-06 Final line search alpha, max atom move = 1 4.61504e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33768 | 0.33768 | 0.33768 | 0.0 | 83.81 Neigh | 0.0056245 | 0.0056245 | 0.0056245 | 0.0 | 1.40 Comm | 0.013788 | 0.013788 | 0.013788 | 0.0 | 3.42 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.15 Other | | 0.0451 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14512 ave 14512 max 14512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14512 Ave neighs/atom = 125.103 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 : 485478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485478 -389.43677 -389.43677 56.048227 75.382844 52.115831 40.646006 -389.43677 0 485500 -389.4373 -389.4373 1.5050975 -4.9051828 4.9362061 4.4842691 -389.4373 0 485600 -389.43733 -389.43733 -0.18091188 -0.16583749 -0.23052952 -0.14636863 -389.43733 0 485700 -389.43734 -389.43734 0.068625046 -0.11853913 0.31593927 0.0084749982 -389.43734 0 485800 -389.43734 -389.43734 0.025478287 0.03888183 0.0094488976 0.028104134 -389.43734 0 485900 -389.43734 -389.43734 4.8508417e-05 8.1083394e-05 4.7774863e-05 1.6666994e-05 -389.43734 0 485917 -389.43734 -389.43734 -9.7791342e-06 -0.00014775788 -5.7446383e-06 0.00012416512 -389.43734 0 Loop time of 0.300329 on 1 procs for 439 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 = -389.436774652 -389.437335335 -389.437335335 Force two-norm initial, final = 0.140765 2.67069e-07 Force max component initial, final = 0.0911054 1.78595e-07 Final line search alpha, max atom move = 1 1.78595e-07 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24634 | 0.24634 | 0.24634 | 0.0 | 82.02 Neigh | 0.010222 | 0.010222 | 0.010222 | 0.0 | 3.40 Comm | 0.01093 | 0.01093 | 0.01093 | 0.0 | 3.64 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.14 Other | | 0.03233 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 25 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485917 -389.41902 -389.41902 115.15933 147.98426 73.473502 124.02024 -389.41902 0 486000 -389.42005 -389.42005 1.3864041 2.5687905 1.9325631 -0.34214127 -389.42005 0 486100 -389.42005 -389.42005 -0.023696429 -0.024502116 0.031239745 -0.077826917 -389.42005 0 486200 -389.42005 -389.42005 0.029383343 0.066708832 0.031157581 -0.009716386 -389.42005 0 486300 -389.42005 -389.42005 -0.00013581928 -0.00011335179 -0.00028071568 -1.3390379e-05 -389.42005 0 486400 -389.42005 -389.42005 4.1593649e-06 1.2294222e-06 2.2516838e-05 -1.1268166e-05 -389.42005 0 486500 -389.42005 -389.42005 -1.1268623e-08 5.2512296e-08 -3.4030086e-07 2.5398269e-07 -389.42005 0 486570 -389.42005 -389.42005 1.9659191e-09 2.5930201e-09 1.2846887e-09 2.0200485e-09 -389.42005 0 Loop time of 0.456734 on 1 procs for 653 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.419021531 -389.42005349 -389.42005349 Force two-norm initial, final = 0.266406 6.73057e-12 Force max component initial, final = 0.178875 3.13472e-12 Final line search alpha, max atom move = 1 3.13472e-12 Iterations, force evaluations = 653 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37626 | 0.37626 | 0.37626 | 0.0 | 82.38 Neigh | 0.017958 | 0.017958 | 0.017958 | 0.0 | 3.93 Comm | 0.015305 | 0.015305 | 0.015305 | 0.0 | 3.35 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.13 Other | | 0.04646 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 486570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486570 -389.40169 -389.40169 164.96307 223.03108 91.012699 180.84542 -389.40169 0 486600 -389.40296 -389.40296 -3.6798875 -12.063368 6.005877 -4.982172 -389.40296 0 486700 -389.40309 -389.40309 -5.2236207 -5.3972952 -5.0983751 -5.1751917 -389.40309 0 486800 -389.40309 -389.40309 0.098785751 0.16631418 0.06230043 0.067742644 -389.40309 0 486900 -389.40309 -389.40309 0.10793499 -0.0003535366 0.27351348 0.050645032 -389.40309 0 487000 -389.40309 -389.40309 -0.00043124981 -0.00035098049 -0.0055145076 0.0045717387 -389.40309 0 487074 -389.40309 -389.40309 -4.6360673e-05 -0.00016637882 0.00024291554 -0.00021561874 -389.40309 0 Loop time of 0.380655 on 1 procs for 504 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.401688186 -389.403086416 -389.403086416 Force two-norm initial, final = 0.379373 5.09425e-07 Force max component initial, final = 0.269652 2.93807e-07 Final line search alpha, max atom move = 1 2.93807e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31547 | 0.31547 | 0.31547 | 0.0 | 82.88 Neigh | 0.0043569 | 0.0043569 | 0.0043569 | 0.0 | 1.14 Comm | 0.013614 | 0.013614 | 0.013614 | 0.0 | 3.58 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.14 Other | | 0.04658 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 487074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487074 -389.3867 -389.3867 152.88547 195.79326 74.692188 188.17097 -389.3867 0 487100 -389.38784 -389.38784 -5.9102051 13.765472 -18.037335 -13.458752 -389.38784 0 487200 -389.38793 -389.38793 2.1278145 2.3965618 1.9125123 2.0743693 -389.38793 0 487300 -389.38794 -389.38794 0.060731618 -0.39266313 0.27332286 0.30153512 -389.38794 0 487376 -389.38794 -389.38794 -0.00015751949 0.001087913 0.00030226258 -0.001862734 -389.38794 0 Loop time of 0.239382 on 1 procs for 302 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 = -389.386697183 -389.387939174 -389.387939174 Force two-norm initial, final = 0.35522 1.00192e-05 Force max component initial, final = 0.236794 3.3587e-06 Final line search alpha, max atom move = 1 3.3587e-06 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17975 | 0.17975 | 0.17975 | 0.0 | 75.09 Neigh | 0.026153 | 0.026153 | 0.026153 | 0.0 | 10.93 Comm | 0.0090194 | 0.0090194 | 0.0090194 | 0.0 | 3.77 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.13 Other | | 0.0241 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 487376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487376 -389.38362 -389.38362 73.604428 25.738442 25.89802 169.17682 -389.38362 0 487400 -389.38391 -389.38391 1.4785116 -1.3872907 3.4632609 2.3595645 -389.38391 0 487500 -389.38401 -389.38401 0.13955129 -0.43329852 0.84443777 0.0075146147 -389.38401 0 487600 -389.38401 -389.38401 -0.029894103 -0.18339026 0.052644504 0.041063444 -389.38401 0 487700 -389.38401 -389.38401 7.3364259e-05 -0.00082506348 0.00018205172 0.00086310454 -389.38401 0 487800 -389.38401 -389.38401 7.9570408e-08 -1.3702117e-07 2.6950502e-07 1.0622737e-07 -389.38401 0 487881 -389.38401 -389.38401 2.8593931e-08 1.3173401e-08 4.9032263e-08 2.3576129e-08 -389.38401 0 Loop time of 0.383685 on 1 procs for 505 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.383622159 -389.384009925 -389.384009925 Force two-norm initial, final = 0.213251 6.86598e-11 Force max component initial, final = 0.20466 5.93299e-11 Final line search alpha, max atom move = 1 5.93299e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30721 | 0.30721 | 0.30721 | 0.0 | 80.07 Neigh | 0.016089 | 0.016089 | 0.016089 | 0.0 | 4.19 Comm | 0.014073 | 0.014073 | 0.014073 | 0.0 | 3.67 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.13 Other | | 0.04569 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 487881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487881 -389.36649 -389.36649 68.373098 52.62234 24.14252 128.35443 -389.36649 0 487900 -389.36713 -389.36713 -0.1796768 1.3618547 -26.991477 25.090592 -389.36713 0 488000 -389.36719 -389.36719 -0.017894658 0.10234184 -0.13217291 -0.023852903 -389.36719 0 488100 -389.36719 -389.36719 -0.18522097 -0.12164816 -0.22723314 -0.20678162 -389.36719 0 488200 -389.36719 -389.36719 -0.10154647 -0.025482997 -0.15785879 -0.12129762 -389.36719 0 488300 -389.36719 -389.36719 0.00060581745 -0.0092281011 0.0044547272 0.0065908263 -389.36719 0 488400 -389.36719 -389.36719 -1.1919561e-05 0.00018708159 -0.00045598233 0.00023314205 -389.36719 0 488500 -389.36719 -389.36719 -2.7621125e-05 -2.70779e-05 -3.2225406e-05 -2.3560067e-05 -389.36719 0 488541 -389.36719 -389.36719 4.3857301e-06 3.1205333e-06 8.2754502e-06 1.7612066e-06 -389.36719 0 Loop time of 0.491971 on 1 procs for 660 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 = -389.366485619 -389.367194864 -389.367194864 Force two-norm initial, final = 0.18741 1.09951e-08 Force max component initial, final = 0.1553 1.00149e-08 Final line search alpha, max atom move = 1 1.00149e-08 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40141 | 0.40141 | 0.40141 | 0.0 | 81.59 Neigh | 0.02003 | 0.02003 | 0.02003 | 0.0 | 4.07 Comm | 0.016627 | 0.016627 | 0.016627 | 0.0 | 3.38 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.14 Other | | 0.05309 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 488541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488541 -389.34743 -389.34743 86.625576 92.553152 22.999388 144.32419 -389.34743 0 488600 -389.34814 -389.34814 -2.890885 -22.22866 19.1168 -5.5607946 -389.34814 0 488700 -389.34817 -389.34817 1.6138298 1.8953829 2.0223792 0.92372738 -389.34817 0 488800 -389.34817 -389.34817 0.049626233 0.051118255 0.11598526 -0.018224817 -389.34817 0 488900 -389.34817 -389.34817 0.25509144 0.19578249 0.28290253 0.28658931 -389.34817 0 489000 -389.34817 -389.34817 0.012547174 0.012275439 0.013025594 0.012340488 -389.34817 0 489100 -389.34817 -389.34817 -0.0040727841 -0.0033789513 -0.0046378991 -0.004201502 -389.34817 0 489167 -389.34817 -389.34817 8.1252988e-06 -4.6082849e-07 -7.6637047e-05 0.00010147377 -389.34817 0 Loop time of 0.478206 on 1 procs for 626 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 = -389.347428358 -389.348171713 -389.348171713 Force two-norm initial, final = 0.222891 1.77897e-07 Force max component initial, final = 0.17465 1.2279e-07 Final line search alpha, max atom move = 1 1.2279e-07 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39744 | 0.39744 | 0.39744 | 0.0 | 83.11 Neigh | 0.011359 | 0.011359 | 0.011359 | 0.0 | 2.38 Comm | 0.016598 | 0.016598 | 0.016598 | 0.0 | 3.47 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.14 Other | | 0.05204 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 489167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489167 -389.32896 -389.32896 94.915873 148.16786 -11.07361 147.65337 -389.32896 0 489200 -389.32958 -389.32958 21.443227 10.725084 13.631084 39.973513 -389.32958 0 489300 -389.32969 -389.32969 0.48926927 0.90801017 0.0045798286 0.55521781 -389.32969 0 489400 -389.32969 -389.32969 -1.1737015 -0.42830953 -2.5334067 -0.55938834 -389.32969 0 489500 -389.32969 -389.32969 0.37990237 -0.19882281 0.54579891 0.792731 -389.32969 0 489600 -389.32969 -389.32969 0.14720427 0.13975316 0.17091188 0.13094777 -389.32969 0 489700 -389.32969 -389.32969 0.024983981 0.014641173 0.032988446 0.027322324 -389.32969 0 489800 -389.32969 -389.32969 0.013038036 0.012845967 0.01415434 0.012113803 -389.32969 0 489827 -389.32969 -389.32969 -0.00032748063 0.00031125671 -0.0015944136 0.00030071496 -389.32969 0 Loop time of 0.467706 on 1 procs for 660 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 = -389.328957017 -389.329688023 -389.329688023 Force two-norm initial, final = 0.263034 6.08353e-06 Force max component initial, final = 0.179336 1.9306e-06 Final line search alpha, max atom move = 1 1.9306e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3809 | 0.3809 | 0.3809 | 0.0 | 81.44 Neigh | 0.019314 | 0.019314 | 0.019314 | 0.0 | 4.13 Comm | 0.016951 | 0.016951 | 0.016951 | 0.0 | 3.62 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.14 Other | | 0.04977 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 489827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489827 -389.31526 -389.31526 109.95489 232.31808 -57.760738 155.30734 -389.31526 0 489900 -389.31596 -389.31596 6.2293446 6.3932135 6.6212481 5.6735722 -389.31596 0 490000 -389.31604 -389.31604 0.48278137 0.83836592 0.80810498 -0.19812678 -389.31604 0 490100 -389.31604 -389.31604 0.2322914 0.28009514 -0.28871229 0.70549136 -389.31604 0 490200 -389.31604 -389.31604 -0.061203009 0.0079390802 -0.092467183 -0.099080923 -389.31604 0 490281 -389.31604 -389.31604 0.023572457 0.024297882 0.022515975 0.023903515 -389.31604 0 Loop time of 0.35167 on 1 procs for 454 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 = -389.315258638 -389.316037553 -389.316037553 Force two-norm initial, final = 0.351058 5.64802e-05 Force max component initial, final = 0.281256 2.9418e-05 Final line search alpha, max atom move = 1 2.9418e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28036 | 0.28036 | 0.28036 | 0.0 | 79.72 Neigh | 0.021662 | 0.021662 | 0.021662 | 0.0 | 6.16 Comm | 0.01223 | 0.01223 | 0.01223 | 0.0 | 3.48 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.14 Other | | 0.03683 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 Neighbor list builds = 59 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 : 490281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490281 -389.31001 -389.31001 116.43442 259.00725 -71.607288 161.90329 -389.31001 0 490300 -389.31048 -389.31048 2.5707561 10.034659 -7.6917318 5.3693409 -389.31048 0 490400 -389.31073 -389.31073 -6.2785462 -6.1279301 37.716089 -50.423798 -389.31073 0 490500 -389.31077 -389.31077 0.62647355 0.12221846 1.3020813 0.45512092 -389.31077 0 490600 -389.31077 -389.31077 0.11376439 0.0080203517 0.190404 0.14286882 -389.31077 0 490700 -389.31077 -389.31077 -0.037922857 0.0060487255 -0.087523361 -0.032293936 -389.31077 0 490800 -389.31077 -389.31077 -0.008016293 -0.089358606 -0.0037967583 0.069106486 -389.31077 0 490900 -389.31077 -389.31077 -0.002743095 0.0056244971 0.0065235956 -0.020377378 -389.31077 0 491000 -389.31077 -389.31077 0.0015102273 0.0022689211 -0.001173202 0.0034349628 -389.31077 0 491100 -389.31077 -389.31077 4.4794286e-08 -1.892933e-07 2.0329981e-07 1.2037634e-07 -389.31077 0 491200 -389.31077 -389.31077 1.3261109e-07 1.1372931e-07 1.5794867e-07 1.2615529e-07 -389.31077 0 491300 -389.31077 -389.31077 1.6846838e-09 1.1896645e-09 2.5316924e-09 1.3326946e-09 -389.31077 0 491334 -389.31077 -389.31077 -4.1127925e-09 -5.0941928e-09 -4.6912311e-09 -2.5529537e-09 -389.31077 0 Loop time of 0.764474 on 1 procs for 1053 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 = -389.31001081 -389.310772 -389.310772 Force two-norm initial, final = 0.383299 1.03234e-11 Force max component initial, final = 0.313664 6.16989e-12 Final line search alpha, max atom move = 1 6.16989e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63264 | 0.63264 | 0.63264 | 0.0 | 82.75 Neigh | 0.022834 | 0.022834 | 0.022834 | 0.0 | 2.99 Comm | 0.026205 | 0.026205 | 0.026205 | 0.0 | 3.43 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.03 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.14 Other | | 0.08155 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 491334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491334 -389.3104 -389.3104 34.554046 42.980261 -55.667317 116.34919 -389.3104 0 491400 -389.31065 -389.31065 -8.1108067 -23.122023 9.1450264 -10.355423 -389.31065 0 491500 -389.3107 -389.3107 -3.1431288 -2.459601 -3.7905759 -3.1792096 -389.3107 0 491600 -389.3107 -389.3107 -0.00054833415 0.0063018989 -0.0013648443 -0.006582057 -389.3107 0 491659 -389.3107 -389.3107 -0.0060430359 -0.0065522199 -0.0036822033 -0.0078946844 -389.3107 0 Loop time of 0.257642 on 1 procs for 325 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 = -389.310399261 -389.310697149 -389.310697149 Force two-norm initial, final = 0.166001 1.49439e-05 Force max component initial, final = 0.140952 9.56184e-06 Final line search alpha, max atom move = 1 9.56184e-06 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19929 | 0.19929 | 0.19929 | 0.0 | 77.35 Neigh | 0.019487 | 0.019487 | 0.019487 | 0.0 | 7.56 Comm | 0.0097516 | 0.0097516 | 0.0097516 | 0.0 | 3.78 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.14 Other | | 0.02868 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 491659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491659 -389.31126 -389.31126 41.526917 14.082073 -22.327119 132.8258 -389.31126 0 491700 -389.31151 -389.31151 -15.171517 6.6682637 -22.499296 -29.68352 -389.31151 0 491800 -389.31162 -389.31162 -0.08056673 -0.72216693 -0.45920861 0.93967534 -389.31162 0 491900 -389.31162 -389.31162 -1.1825419 -0.96944039 -1.4171647 -1.1610205 -389.31162 0 492000 -389.31163 -389.31163 -0.91654017 -1.0148762 -0.72002838 -1.0147159 -389.31163 0 492100 -389.31163 -389.31163 -0.061507838 -0.056261564 -0.061478386 -0.066783563 -389.31163 0 492200 -389.31163 -389.31163 0.00019245816 0.0001761146 0.00023153813 0.00016972174 -389.31163 0 492300 -389.31163 -389.31163 0.00012358529 0.00011403731 0.00014023058 0.00011648798 -389.31163 0 492400 -389.31163 -389.31163 2.814075e-08 3.0377785e-08 -3.8263227e-08 9.2307692e-08 -389.31163 0 492433 -389.31163 -389.31163 -3.1632385e-09 2.2816958e-09 -4.8504443e-09 -6.920967e-09 -389.31163 0 Loop time of 0.567406 on 1 procs for 774 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 = -389.311263596 -389.311627326 -389.311627326 Force two-norm initial, final = 0.164895 2.57647e-11 Force max component initial, final = 0.160946 8.38379e-12 Final line search alpha, max atom move = 1 8.38379e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45274 | 0.45274 | 0.45274 | 0.0 | 79.79 Neigh | 0.031 | 0.031 | 0.031 | 0.0 | 5.46 Comm | 0.02011 | 0.02011 | 0.02011 | 0.0 | 3.54 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.03 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.13 Other | | 0.06262 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14394 ave 14394 max 14394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14394 Ave neighs/atom = 124.086 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 : 492433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492433 -389.31324 -389.31324 65.108186 44.870828 16.085171 134.36856 -389.31324 0 492500 -389.3135 -389.3135 10.354557 26.712031 9.3638714 -5.0122318 -389.3135 0 492600 -389.31352 -389.31352 1.0927794 -0.23378963 2.2077961 1.3043316 -389.31352 0 492700 -389.31352 -389.31352 1.7881338 2.076519 0.25253539 3.035347 -389.31352 0 492800 -389.31353 -389.31353 -0.96940996 -3.4636944 -2.3799493 2.9354139 -389.31353 0 492900 -389.31353 -389.31353 -0.016961609 0.0325504 -0.037030488 -0.04640474 -389.31353 0 493000 -389.31353 -389.31353 -0.00074373174 -0.0012755852 0.0031607854 -0.0041163954 -389.31353 0 493100 -389.31353 -389.31353 7.3528586e-06 -8.3832112e-06 3.9154532e-05 -8.7127445e-06 -389.31353 0 493192 -389.31353 -389.31353 9.4632208e-08 2.8734934e-08 1.3019481e-08 2.4214221e-07 -389.31353 0 Loop time of 0.594577 on 1 procs for 759 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 = -389.313242054 -389.31353263 -389.31353263 Force two-norm initial, final = 0.173471 1.5104e-09 Force max component initial, final = 0.162859 3.46915e-10 Final line search alpha, max atom move = 1 3.46915e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47581 | 0.47581 | 0.47581 | 0.0 | 80.03 Neigh | 0.023968 | 0.023968 | 0.023968 | 0.0 | 4.03 Comm | 0.019748 | 0.019748 | 0.019748 | 0.0 | 3.32 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.13 Other | | 0.07416 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14402 ave 14402 max 14402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14402 Ave neighs/atom = 124.155 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 : 493192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493192 -389.31571 -389.31571 22.246695 6.0609174 39.163812 21.515357 -389.31571 0 493200 -389.31572 -389.31572 3.3088809 2.2722758 4.3677962 3.2865707 -389.31572 0 493300 -389.31572 -389.31572 0.025036018 0.01082254 0.26562513 -0.20133962 -389.31572 0 493400 -389.31572 -389.31572 -0.0026742903 -0.0038065493 0.0011855037 -0.0054018251 -389.31572 0 493500 -389.31572 -389.31572 -0.00020139691 -0.0001064909 -0.00024915506 -0.00024854477 -389.31572 0 493600 -389.31572 -389.31572 -8.6971238e-06 -0.00015306649 9.0236201e-05 3.673892e-05 -389.31572 0 493700 -389.31572 -389.31572 -2.9315205e-09 -3.1230549e-09 -4.7817273e-09 -8.8977941e-10 -389.31572 0 493800 -389.31572 -389.31572 -2.681399e-09 -1.7171536e-08 1.147993e-08 -2.3525909e-09 -389.31572 0 493836 -389.31572 -389.31572 -3.8933444e-09 -9.217552e-09 1.3747734e-11 -2.4762289e-09 -389.31572 0 Loop time of 0.46286 on 1 procs for 644 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 = -389.315711396 -389.315718981 -389.315718981 Force two-norm initial, final = 0.0551996 1.16799e-11 Force max component initial, final = 0.0474792 1.11753e-11 Final line search alpha, max atom move = 1 1.11753e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39296 | 0.39296 | 0.39296 | 0.0 | 84.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01626 | 0.01626 | 0.01626 | 0.0 | 3.51 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.03 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.14 Other | | 0.05282 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 493836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493836 -389.32059 -389.32059 -126.28524 -225.32775 26.384423 -179.91239 -389.32059 0 493900 -389.32123 -389.32123 -1.308941 4.2591819 -5.4476653 -2.7383397 -389.32123 0 494000 -389.32128 -389.32128 -1.5792035 -0.98652409 -1.1744317 -2.5766548 -389.32128 0 494100 -389.32128 -389.32128 -3.5259637 -4.2079321 -5.40052 -0.96943897 -389.32128 0 494200 -389.32128 -389.32128 0.17117512 0.24142087 0.1234573 0.1486472 -389.32128 0 494300 -389.32128 -389.32128 -0.18105235 -0.29317739 -0.17588459 -0.07409508 -389.32128 0 494400 -389.32128 -389.32128 0.00032577531 0.0015567434 -0.00027559922 -0.00030381829 -389.32128 0 494479 -389.32128 -389.32128 -0.00014183544 -6.2016564e-05 -0.0002338038 -0.00012968597 -389.32128 0 Loop time of 0.456638 on 1 procs for 643 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.320591105 -389.321280684 -389.321280684 Force two-norm initial, final = 0.354183 3.32742e-07 Force max component initial, final = 0.273179 2.83296e-07 Final line search alpha, max atom move = 1 2.83296e-07 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36896 | 0.36896 | 0.36896 | 0.0 | 80.80 Neigh | 0.022156 | 0.022156 | 0.022156 | 0.0 | 4.85 Comm | 0.016417 | 0.016417 | 0.016417 | 0.0 | 3.60 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.14 Other | | 0.04835 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 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 : 494479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494479 -389.3326 -389.3326 -183.79997 -264.20427 -11.786076 -275.40956 -389.3326 0 494500 -389.33366 -389.33366 4.6348215 27.273667 2.7615037 -16.130706 -389.33366 0 494600 -389.33408 -389.33408 -11.879653 -21.344978 -10.347873 -3.9461075 -389.33408 0 494700 -389.33409 -389.33409 -3.0297919 -4.3236429 -3.3552153 -1.4105176 -389.33409 0 494800 -389.3341 -389.3341 -2.3979984 -1.8345377 -2.0346651 -3.3247925 -389.3341 0 494900 -389.33411 -389.33411 -0.40365371 0.19165575 -0.13099188 -1.271625 -389.33411 0 495000 -389.33412 -389.33412 0.16453419 0.062861165 0.2326292 0.19811221 -389.33412 0 495100 -389.33412 -389.33412 0.036733915 0.076664366 0.01292406 0.02061332 -389.33412 0 495200 -389.33412 -389.33412 -0.089021712 -0.08353963 -0.16918731 -0.014338199 -389.33412 0 495300 -389.33412 -389.33412 0.0022295237 0.0023632204 0.0023347369 0.0019906139 -389.33412 0 495312 -389.33412 -389.33412 0.00012382592 0.0011302279 0.0017374464 -0.0024961966 -389.33412 0 Loop time of 0.574476 on 1 procs for 833 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 = -389.332596223 -389.334115826 -389.334115826 Force two-norm initial, final = 0.467945 3.93842e-06 Force max component initial, final = 0.33379 3.02572e-06 Final line search alpha, max atom move = 1 3.02572e-06 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47245 | 0.47245 | 0.47245 | 0.0 | 82.24 Neigh | 0.017265 | 0.017265 | 0.017265 | 0.0 | 3.01 Comm | 0.020094 | 0.020094 | 0.020094 | 0.0 | 3.50 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.13 Other | | 0.06375 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 52 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 : 495312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495312 -389.34994 -389.34994 -172.26658 -178.92004 -42.02791 -295.8518 -389.34994 0 495400 -389.35165 -389.35165 -0.91501558 6.5594908 -3.3669449 -5.9375926 -389.35165 0 495500 -389.35168 -389.35168 -1.9509479 -1.9540637 -1.6894672 -2.2093128 -389.35168 0 495600 -389.35168 -389.35168 -0.33585548 -0.2890975 -0.58529695 -0.13317198 -389.35168 0 495700 -389.35168 -389.35168 -0.21351128 -0.14949838 -0.10955776 -0.38147771 -389.35168 0 495800 -389.35168 -389.35168 0.011244559 -0.01478035 0.082444516 -0.033930489 -389.35168 0 495900 -389.35168 -389.35168 0.099556918 0.10815618 0.10723657 0.083278005 -389.35168 0 496000 -389.35168 -389.35168 0.055397892 0.052221571 0.069501854 0.044470251 -389.35168 0 496017 -389.35168 -389.35168 -0.0061369359 -0.018273038 -0.0052858312 0.0051480612 -389.35168 0 Loop time of 0.625799 on 1 procs for 705 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.349935709 -389.351681091 -389.351681091 Force two-norm initial, final = 0.428695 2.74395e-05 Force max component initial, final = 0.358397 2.21257e-05 Final line search alpha, max atom move = 1 2.21257e-05 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5357 | 0.5357 | 0.5357 | 0.0 | 85.60 Neigh | 0.018196 | 0.018196 | 0.018196 | 0.0 | 2.91 Comm | 0.017323 | 0.017323 | 0.017323 | 0.0 | 2.77 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.11 Other | | 0.05374 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 496017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496017 -389.36839 -389.36839 -147.65924 -106.79852 -43.719905 -292.45929 -389.36839 0 496100 -389.37 -389.37 16.344296 14.216204 34.991292 -0.17460691 -389.37 0 496200 -389.37006 -389.37006 -0.47650496 0.40236972 -0.75115771 -1.0807269 -389.37006 0 496300 -389.37006 -389.37006 -2.5516859 -3.973501 -0.77282736 -2.9087293 -389.37006 0 496400 -389.37006 -389.37006 0.00065031446 -0.086044262 0.060290748 0.027704457 -389.37006 0 496500 -389.37006 -389.37006 0.021050921 0.14983218 -0.093110999 0.0064315846 -389.37006 0 496600 -389.37006 -389.37006 0.031369925 0.066068167 -0.047878748 0.075920356 -389.37006 0 496700 -389.37006 -389.37006 -0.00092582943 0.0035083656 -0.0060927226 -0.0001931313 -389.37006 0 496774 -389.37006 -389.37006 -4.0606819e-06 8.014987e-07 -8.250487e-06 -4.7330575e-06 -389.37006 0 Loop time of 0.593118 on 1 procs for 757 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 = -389.36838973 -389.37006386 -389.37006386 Force two-norm initial, final = 0.388765 1.95018e-07 Force max component initial, final = 0.354126 4.21457e-08 Final line search alpha, max atom move = 1 4.21457e-08 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45712 | 0.45712 | 0.45712 | 0.0 | 77.07 Neigh | 0.051389 | 0.051389 | 0.051389 | 0.0 | 8.66 Comm | 0.022376 | 0.022376 | 0.022376 | 0.0 | 3.77 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.13 Other | | 0.06131 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 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 : 496774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496774 -389.3848 -389.3848 -130.22956 -68.138562 -36.499714 -286.0504 -389.3848 0 496800 -389.386 -389.386 -3.936112 -1.8253552 -11.663922 1.6809417 -389.386 0 496900 -389.38637 -389.38637 27.193728 14.585381 42.565124 24.430678 -389.38637 0 497000 -389.3864 -389.3864 0.036221505 -0.54276856 0.31713994 0.33429314 -389.3864 0 497100 -389.3864 -389.3864 -0.10114379 -0.081109036 -0.12799045 -0.094331867 -389.3864 0 497175 -389.3864 -389.3864 -0.035329743 -0.037037514 -0.035731057 -0.033220658 -389.3864 0 Loop time of 0.345747 on 1 procs for 401 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 = -389.384798207 -389.386396854 -389.386396854 Force two-norm initial, final = 0.367854 7.41706e-05 Force max component initial, final = 0.346232 4.48089e-05 Final line search alpha, max atom move = 1 4.48089e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26207 | 0.26207 | 0.26207 | 0.0 | 75.80 Neigh | 0.037153 | 0.037153 | 0.037153 | 0.0 | 10.75 Comm | 0.011603 | 0.011603 | 0.011603 | 0.0 | 3.36 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.11 Other | | 0.03448 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 94 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 : 497175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497175 -389.39836 -389.39836 -180.8859 -157.8191 -66.643067 -318.19554 -389.39836 0 497200 -389.39999 -389.39999 73.584825 123.31841 104.65659 -7.2205301 -389.39999 0 497300 -389.40046 -389.40046 2.1487477 -0.25933284 -7.1086012 13.814177 -389.40046 0 497400 -389.40046 -389.40046 0.5147901 0.46182173 0.67920975 0.40333882 -389.40046 0 497500 -389.40046 -389.40046 0.0098762426 0.014974286 0.019031111 -0.004376669 -389.40046 0 497600 -389.40046 -389.40046 -0.0074867393 0.016158242 -0.035404979 -0.0032134813 -389.40046 0 497700 -389.40046 -389.40046 -8.9666434e-05 -0.00011029163 -0.00010889741 -4.9810256e-05 -389.40046 0 497800 -389.40046 -389.40046 -2.6041273e-09 6.3530818e-08 -1.2695279e-07 5.5609589e-08 -389.40046 0 497900 -389.40046 -389.40046 4.6239979e-09 1.084137e-08 5.463284e-09 -2.4326598e-09 -389.40046 0 497991 -389.40046 -389.40046 -9.6935432e-10 -2.0124588e-09 -8.1074126e-10 -8.4862894e-11 -389.40046 0 Loop time of 0.640044 on 1 procs for 816 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 = -389.398362824 -389.400462516 -389.400462516 Force two-norm initial, final = 0.448081 3.59081e-12 Force max component initial, final = 0.385012 2.43399e-12 Final line search alpha, max atom move = 1 2.43399e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50158 | 0.50158 | 0.50158 | 0.0 | 78.37 Neigh | 0.039828 | 0.039828 | 0.039828 | 0.0 | 6.22 Comm | 0.021496 | 0.021496 | 0.021496 | 0.0 | 3.36 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.13 Other | | 0.07616 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14463 ave 14463 max 14463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14463 Ave neighs/atom = 124.681 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 : 497991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497991 -389.41347 -389.41347 -237.4035 -253.54808 -100.69035 -357.97209 -389.41347 0 498000 -389.41505 -389.41505 -92.870551 -100.61909 -159.37487 -18.617699 -389.41505 0 498100 -389.41629 -389.41629 14.903309 10.352128 19.867323 14.490477 -389.41629 0 498200 -389.41632 -389.41632 -0.14287511 0.60484952 -0.75745269 -0.27602216 -389.41632 0 498300 -389.41633 -389.41633 -1.4132764 -1.0120212 -2.3075158 -0.92029223 -389.41633 0 498400 -389.41633 -389.41633 -0.09177436 -0.076527605 -0.14337241 -0.055423065 -389.41633 0 498500 -389.41633 -389.41633 -0.070480474 -0.06301235 -0.071077509 -0.077351562 -389.41633 0 498600 -389.41633 -389.41633 4.7608488e-06 4.6080671e-06 2.3749042e-05 -1.4074563e-05 -389.41633 0 498700 -389.41633 -389.41633 1.701899e-06 1.8773774e-06 -3.885353e-07 3.6168548e-06 -389.41633 0 498773 -389.41633 -389.41633 -3.306585e-10 -2.5513368e-09 -9.6829311e-10 2.5276544e-09 -389.41633 0 Loop time of 0.696339 on 1 procs for 782 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.41347161 -389.416325604 -389.416325604 Force two-norm initial, final = 0.556342 1.75432e-11 Force max component initial, final = 0.432961 4.06188e-12 Final line search alpha, max atom move = 1 4.06188e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55239 | 0.55239 | 0.55239 | 0.0 | 79.33 Neigh | 0.033976 | 0.033976 | 0.033976 | 0.0 | 4.88 Comm | 0.03586 | 0.03586 | 0.03586 | 0.0 | 5.15 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.11 Other | | 0.07321 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 498773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498773 -389.43247 -389.43247 -289.4827 -243.78715 -84.270414 -540.39053 -389.43247 0 498800 -389.43695 -389.43695 -62.957848 -69.50774 11.257718 -130.62352 -389.43695 0 498900 -389.43868 -389.43868 9.7052124 9.5192941 10.300403 9.2959398 -389.43868 0 499000 -389.43888 -389.43888 -0.62946825 -1.1595308 0.51878188 -1.2476558 -389.43888 0 499100 -389.43888 -389.43888 0.14795045 0.59372231 -0.38078124 0.23091028 -389.43888 0 499200 -389.43888 -389.43888 0.15623708 0.33200978 0.10239095 0.034310506 -389.43888 0 499300 -389.43888 -389.43888 0.058547682 0.22112923 -0.14165236 0.09616618 -389.43888 0 499400 -389.43888 -389.43888 0.023175015 0.029677285 0.036737722 0.003110039 -389.43888 0 499500 -389.43888 -389.43888 -0.014560678 -0.082275433 0.0048667736 0.033726626 -389.43888 0 499600 -389.43888 -389.43888 0.00029471288 0.0004217893 -3.9990406e-05 0.00050233975 -389.43888 0 499673 -389.43888 -389.43888 -0.00050325894 -0.00053552643 -0.00077112167 -0.00020312871 -389.43888 0 Loop time of 0.681821 on 1 procs for 900 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 = -389.432474883 -389.438883959 -389.438883959 Force two-norm initial, final = 0.735349 1.16131e-06 Force max component initial, final = 0.653244 9.30936e-07 Final line search alpha, max atom move = 1 9.30936e-07 Iterations, force evaluations = 900 1799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53151 | 0.53151 | 0.53151 | 0.0 | 77.95 Neigh | 0.05346 | 0.05346 | 0.05346 | 0.0 | 7.84 Comm | 0.024842 | 0.024842 | 0.024842 | 0.0 | 3.64 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.03 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.13 Other | | 0.07096 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14553 ave 14553 max 14553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14553 Ave neighs/atom = 125.457 Neighbor list builds = 130 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 : 499673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499673 -389.46407 -389.46407 -301.12397 -184.51515 -71.992782 -646.86399 -389.46407 0 499700 -389.46875 -389.46875 131.03809 63.983995 305.09212 24.038152 -389.46875 0 499800 -389.47048 -389.47048 -8.2893293 -23.228054 -8.8705578 7.2306236 -389.47048 0 499900 -389.47058 -389.47058 -8.7329688 -9.8391405 -6.9994596 -9.3603063 -389.47058 0 500000 -389.47059 -389.47059 -0.68057602 -0.69128811 -1.3188487 -0.031591219 -389.47059 0 500100 -389.47059 -389.47059 -0.14166996 -0.13654457 -0.21275991 -0.075705415 -389.47059 0 500200 -389.47059 -389.47059 0.0028964254 -0.02901438 -0.015116407 0.052820063 -389.47059 0 500300 -389.47059 -389.47059 -0.059327796 -0.073845532 -0.053082177 -0.051055681 -389.47059 0 500400 -389.47059 -389.47059 0.020306166 0.012092467 0.033378421 0.015447608 -389.47059 0 500454 -389.47059 -389.47059 0.0049541343 0.016679111 -0.0030589358 0.0012422274 -389.47059 0 Loop time of 0.778813 on 1 procs for 781 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.464068362 -389.470585378 -389.470585378 Force two-norm initial, final = 0.828943 2.06727e-05 Force max component initial, final = 0.781262 2.01256e-05 Final line search alpha, max atom move = 1 2.01256e-05 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64211 | 0.64211 | 0.64211 | 0.0 | 82.45 Neigh | 0.044901 | 0.044901 | 0.044901 | 0.0 | 5.77 Comm | 0.02057 | 0.02057 | 0.02057 | 0.0 | 2.64 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.10 Other | | 0.07032 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14593 ave 14593 max 14593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14593 Ave neighs/atom = 125.802 Neighbor list builds = 118 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 : 500454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500454 -389.49778 -389.49778 -237.21538 -113.16283 -86.99327 -511.49003 -389.49778 0 500500 -389.50093 -389.50093 -11.803982 8.1783139 -2.0485688 -41.541691 -389.50093 0 500600 -389.50123 -389.50123 0.17841475 0.54511237 0.59936887 -0.60923699 -389.50123 0 500700 -389.50124 -389.50124 -1.3827481 -0.013862248 -2.2203593 -1.9140228 -389.50124 0 500800 -389.50124 -389.50124 -0.050834246 -0.076775156 -0.046062021 -0.02966556 -389.50124 0 500900 -389.50124 -389.50124 -6.2639244e-07 -5.566248e-05 9.0154019e-05 -3.6370717e-05 -389.50124 0 501000 -389.50124 -389.50124 -3.1042323e-06 -2.5411672e-06 -3.4838503e-06 -3.2876794e-06 -389.50124 0 501100 -389.50124 -389.50124 -5.061383e-08 -8.390397e-08 -2.6354552e-08 -4.1582968e-08 -389.50124 0 501138 -389.50124 -389.50124 -2.7921903e-09 2.2917301e-09 -1.5890831e-10 -1.0509393e-08 -389.50124 0 Loop time of 1.00576 on 1 procs for 684 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 = -389.497784058 -389.501237246 -389.501237246 Force two-norm initial, final = 0.652159 1.41767e-11 Force max component initial, final = 0.617307 1.26875e-11 Final line search alpha, max atom move = 1 1.26875e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75595 | 0.75595 | 0.75595 | 0.0 | 75.16 Neigh | 0.067336 | 0.067336 | 0.067336 | 0.0 | 6.69 Comm | 0.018026 | 0.018026 | 0.018026 | 0.0 | 1.79 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.07 Other | | 0.1636 | | | 16.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14601 ave 14601 max 14601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14601 Ave neighs/atom = 125.871 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 : 501138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501138 -389.52161 -389.52161 -219.77474 -138.68583 -139.50379 -381.13461 -389.52161 0 501200 -389.52338 -389.52338 -3.9072178 -5.6404047 -5.3680834 -0.71316523 -389.52338 0 501300 -389.52349 -389.52349 -1.4866018 -1.4202514 -1.5741631 -1.4653909 -389.52349 0 501400 -389.52349 -389.52349 0.39818823 0.34995117 0.4393204 0.40529314 -389.52349 0 501500 -389.52349 -389.52349 -0.06408214 0.021498106 -0.17601928 -0.037725243 -389.52349 0 501600 -389.52349 -389.52349 0.00346631 0.0035189509 0.002853536 0.0040264431 -389.52349 0 501636 -389.52349 -389.52349 0.027378731 0.023289713 0.028879901 0.02996658 -389.52349 0 Loop time of 0.436258 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 = -389.521614491 -389.523492621 -389.523492621 Force two-norm initial, final = 0.5265 5.76571e-05 Force max component initial, final = 0.459769 3.61519e-05 Final line search alpha, max atom move = 1 3.61519e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32629 | 0.32629 | 0.32629 | 0.0 | 74.79 Neigh | 0.047372 | 0.047372 | 0.047372 | 0.0 | 10.86 Comm | 0.016603 | 0.016603 | 0.016603 | 0.0 | 3.81 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.13 Other | | 0.04532 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 Neighbor list builds = 114 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 : 501636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501636 -389.53478 -389.53478 -206.55658 -181.56277 -185.17494 -252.93204 -389.53478 0 501700 -389.53555 -389.53555 -12.558629 -16.745657 -2.1676914 -18.762538 -389.53555 0 501800 -389.53559 -389.53559 1.8111593 -0.30194875 3.5880155 2.1474112 -389.53559 0 501900 -389.53559 -389.53559 0.41116429 0.37951027 0.30418781 0.54979479 -389.53559 0 502000 -389.53559 -389.53559 -1.3201429 -2.314037 -0.80746567 -0.83892609 -389.53559 0 502100 -389.53559 -389.53559 -0.13706349 -0.0029695676 -0.24085772 -0.16736318 -389.53559 0 502200 -389.53559 -389.53559 -0.012886033 -0.027119772 -0.00039534747 -0.01114298 -389.53559 0 502300 -389.53559 -389.53559 -0.018894484 -0.065720735 0.025938432 -0.016901148 -389.53559 0 502400 -389.53559 -389.53559 0.0027530149 0.0028414647 0.0034502865 0.0019672933 -389.53559 0 502500 -389.53559 -389.53559 8.0699932e-06 6.4519493e-05 -0.00012965626 8.9346751e-05 -389.53559 0 502600 -389.53559 -389.53559 7.2385953e-07 6.6771447e-07 1.8967458e-06 -3.928817e-07 -389.53559 0 502700 -389.53559 -389.53559 8.9015286e-08 1.2454221e-07 8.3470568e-08 5.9033081e-08 -389.53559 0 502800 -389.53559 -389.53559 6.8761605e-09 4.0072845e-09 8.2686363e-09 8.3525608e-09 -389.53559 0 502821 -389.53559 -389.53559 1.6309061e-13 1.5186134e-09 -3.5822411e-09 2.064117e-09 -389.53559 0 Loop time of 1.10208 on 1 procs for 1185 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.534779644 -389.535590241 -389.535590241 Force two-norm initial, final = 0.442033 5.4664e-12 Force max component initial, final = 0.305 4.31872e-12 Final line search alpha, max atom move = 1 4.31872e-12 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93428 | 0.93428 | 0.93428 | 0.0 | 84.77 Neigh | 0.027786 | 0.027786 | 0.027786 | 0.0 | 2.52 Comm | 0.032283 | 0.032283 | 0.032283 | 0.0 | 2.93 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.0013595 | 0.0013595 | 0.0013595 | 0.0 | 0.12 Other | | 0.1061 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 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 : 502821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502821 -389.53574 -389.53574 -126.97118 -139.93191 -151.67374 -89.307909 -389.53574 0 502900 -389.53583 -389.53583 -5.6356678 -6.4617384 -11.222395 0.77712973 -389.53583 0 503000 -389.53583 -389.53583 -0.26540719 -0.25438427 -0.088063342 -0.45377396 -389.53583 0 503100 -389.53583 -389.53583 -0.0060132466 0.0053063103 -0.013448947 -0.009897103 -389.53583 0 503113 -389.53583 -389.53583 0.0021225154 0.0011648967 0.0012108947 0.0039917546 -389.53583 0 Loop time of 0.249173 on 1 procs for 292 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.535736885 -389.535829161 -389.535829161 Force two-norm initial, final = 0.271853 6.4261e-06 Force max component initial, final = 0.182839 4.81114e-06 Final line search alpha, max atom move = 1 4.81114e-06 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20012 | 0.20012 | 0.20012 | 0.0 | 80.31 Neigh | 0.0099711 | 0.0099711 | 0.0099711 | 0.0 | 4.00 Comm | 0.0098457 | 0.0098457 | 0.0098457 | 0.0 | 3.95 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.03 Modify | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.13 Other | | 0.02885 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 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 : 503113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503113 -389.52363 -389.52363 -33.111768 -72.929119 -97.234473 70.828286 -389.52363 0 503200 -389.52374 -389.52374 -3.3315983 -4.0511993 -3.38546 -2.5581355 -389.52374 0 503300 -389.52374 -389.52374 0.099679387 0.094131271 -0.046804303 0.25171119 -389.52374 0 503400 -389.52374 -389.52374 0.011357497 -0.0037699401 -0.00078078736 0.038623218 -389.52374 0 503500 -389.52374 -389.52374 -0.00085666519 0.00062432945 0.0082328935 -0.011427218 -389.52374 0 503600 -389.52374 -389.52374 -0.00060078544 -0.00059665102 -0.00039771392 -0.00080799138 -389.52374 0 503700 -389.52374 -389.52374 1.3304168e-06 -3.5752012e-05 1.6853847e-05 2.2889415e-05 -389.52374 0 503707 -389.52374 -389.52374 1.7795985e-06 2.4536818e-06 8.1698727e-06 -5.2847591e-06 -389.52374 0 Loop time of 0.481657 on 1 procs for 594 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 = -389.523633729 -389.523737933 -389.523737933 Force two-norm initial, final = 0.171825 1.33467e-08 Force max component initial, final = 0.117194 9.84765e-09 Final line search alpha, max atom move = 1 9.84765e-09 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39852 | 0.39852 | 0.39852 | 0.0 | 82.74 Neigh | 0.0081029 | 0.0081029 | 0.0081029 | 0.0 | 1.68 Comm | 0.01731 | 0.01731 | 0.01731 | 0.0 | 3.59 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.15 Other | | 0.05689 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 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 : 503707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503707 -389.50087 -389.50087 52.309726 4.0111301 -49.127673 202.04572 -389.50087 0 503800 -389.50147 -389.50147 -1.3012682 -0.84500738 -2.154717 -0.90408031 -389.50147 0 503900 -389.50147 -389.50147 0.016240285 0.021058915 0.023813456 0.0038484824 -389.50147 0 504000 -389.50147 -389.50147 -0.0022958935 -0.0043984805 -0.0028678867 0.0003786868 -389.50147 0 504100 -389.50147 -389.50147 5.7523116e-06 6.1162181e-06 5.7830061e-06 5.3577106e-06 -389.50147 0 504156 -389.50147 -389.50147 -1.8943073e-08 1.9109816e-08 -2.7690881e-08 -4.8248153e-08 -389.50147 0 Loop time of 0.394059 on 1 procs for 449 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 = -389.500872554 -389.501471995 -389.501471995 Force two-norm initial, final = 0.259532 1.27597e-10 Force max component initial, final = 0.243512 5.81403e-11 Final line search alpha, max atom move = 1 5.81403e-11 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30992 | 0.30992 | 0.30992 | 0.0 | 78.65 Neigh | 0.023225 | 0.023225 | 0.023225 | 0.0 | 5.89 Comm | 0.013288 | 0.013288 | 0.013288 | 0.0 | 3.37 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.14 Other | | 0.04698 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14613 ave 14613 max 14613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14613 Ave neighs/atom = 125.974 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 : 504156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504156 -389.47208 -389.47208 129.70684 102.8775 -11.067892 297.31091 -389.47208 0 504200 -389.47325 -389.47325 2.0527807 -11.823124 17.296316 0.68515028 -389.47325 0 504300 -389.47333 -389.47333 0.45112275 0.55051377 0.47275138 0.33010309 -389.47333 0 504400 -389.47333 -389.47333 0.31175298 0.031685045 0.31295049 0.5906234 -389.47333 0 504500 -389.47333 -389.47333 0.19608646 0.061805715 0.23330653 0.29314713 -389.47333 0 504600 -389.47333 -389.47333 -0.00042485887 -0.0016222476 0.0079257894 -0.0075781184 -389.47333 0 504700 -389.47333 -389.47333 -4.0862668e-06 -5.3740132e-06 -4.7504489e-06 -2.1343381e-06 -389.47333 0 504800 -389.47333 -389.47333 1.2766062e-07 8.1934397e-08 1.6970753e-07 1.3133993e-07 -389.47333 0 504900 -389.47333 -389.47333 -2.3441655e-08 -2.5361453e-08 -2.9886838e-08 -1.5076674e-08 -389.47333 0 505000 -389.47333 -389.47333 2.5994986e-10 9.6959399e-10 -2.9649577e-09 2.7752133e-09 -389.47333 0 505021 -389.47333 -389.47333 -7.9676868e-09 -4.3913299e-09 -1.140132e-08 -8.1104104e-09 -389.47333 0 Loop time of 0.715572 on 1 procs for 865 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.472078481 -389.473331516 -389.473331516 Force two-norm initial, final = 0.391246 1.78163e-11 Force max component initial, final = 0.358365 1.37479e-11 Final line search alpha, max atom move = 1 1.37479e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58278 | 0.58278 | 0.58278 | 0.0 | 81.44 Neigh | 0.026348 | 0.026348 | 0.026348 | 0.0 | 3.68 Comm | 0.024763 | 0.024763 | 0.024763 | 0.0 | 3.46 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.03 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.14 Other | | 0.0805 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14568 ave 14568 max 14568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14568 Ave neighs/atom = 125.586 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 : 505021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505021 -389.44321 -389.44321 210.71949 238.30943 21.797137 372.05189 -389.44321 0 505100 -389.44514 -389.44514 -7.0456188 5.8333322 -7.9770274 -18.993161 -389.44514 0 505200 -389.44519 -389.44519 -1.0974074 -1.443657 -0.89362598 -0.95493922 -389.44519 0 505300 -389.44519 -389.44519 -0.70599964 -0.66498219 -0.58989172 -0.863125 -389.44519 0 505400 -389.44519 -389.44519 0.94574919 0.89442773 0.93204722 1.0107726 -389.44519 0 505500 -389.44519 -389.44519 0.002780603 0.097762956 -0.026310238 -0.063110909 -389.44519 0 505530 -389.44519 -389.44519 -0.0012984152 -0.0056038745 -0.0089916848 0.010700314 -389.44519 0 Loop time of 0.430863 on 1 procs for 509 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 = -389.443212357 -389.445191758 -389.445191758 Force two-norm initial, final = 0.545401 2.69075e-05 Force max component initial, final = 0.448557 1.29e-05 Final line search alpha, max atom move = 1 1.29e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34483 | 0.34483 | 0.34483 | 0.0 | 80.03 Neigh | 0.024913 | 0.024913 | 0.024913 | 0.0 | 5.78 Comm | 0.015211 | 0.015211 | 0.015211 | 0.0 | 3.53 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.13 Other | | 0.04525 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14546 ave 14546 max 14546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14546 Ave neighs/atom = 125.397 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 : 505530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505530 -389.42087 -389.42087 281.61114 368.91694 45.038162 430.87831 -389.42087 0 505600 -389.4234 -389.4234 -44.69447 -30.111715 -43.020008 -60.951686 -389.4234 0 505700 -389.42354 -389.42354 -2.1077934 -3.846059 -2.0049928 -0.47232836 -389.42354 0 505800 -389.42355 -389.42355 -1.0341233 -1.8251508 0.53727684 -1.814496 -389.42355 0 505900 -389.42355 -389.42355 -0.15689201 -0.38218101 0.1567073 -0.24520231 -389.42355 0 506000 -389.42355 -389.42355 0.13191978 0.082365937 0.2071274 0.10626602 -389.42355 0 506100 -389.42355 -389.42355 -0.11378332 -0.025023352 -0.23404685 -0.082279764 -389.42355 0 506200 -389.42355 -389.42355 -0.051183565 -0.065635538 -0.0073704742 -0.080544683 -389.42355 0 506300 -389.42355 -389.42355 0.00094303673 -0.0010675227 0.0034891259 0.00040750701 -389.42355 0 506398 -389.42355 -389.42355 0.0036546256 0.0035086414 0.003922274 0.0035329614 -389.42355 0 Loop time of 0.767284 on 1 procs for 868 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.420869825 -389.423545993 -389.423545993 Force two-norm initial, final = 0.69704 7.67489e-06 Force max component initial, final = 0.519677 4.73453e-06 Final line search alpha, max atom move = 1 4.73453e-06 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60548 | 0.60548 | 0.60548 | 0.0 | 78.91 Neigh | 0.046244 | 0.046244 | 0.046244 | 0.0 | 6.03 Comm | 0.036109 | 0.036109 | 0.036109 | 0.0 | 4.71 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 0.14 Other | | 0.07819 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14577 ave 14577 max 14577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14577 Ave neighs/atom = 125.664 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 : 506398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506398 -389.40824 -389.40824 261.17803 315.28256 31.762807 436.48871 -389.40824 0 506400 -389.4084 -389.4084 -26.391141 -27.328347 -6.9925345 -44.852542 -389.4084 0 506500 -389.41079 -389.41079 7.6917063 39.267181 -34.50049 18.308427 -389.41079 0 506600 -389.41085 -389.41085 -1.0923839 -1.1634976 -0.99673339 -1.1169208 -389.41085 0 506700 -389.41086 -389.41086 0.1167178 0.10050314 0.1583906 0.09125966 -389.41086 0 506750 -389.41086 -389.41086 0.0022175568 0.0043044218 0.010564393 -0.0082161448 -389.41086 0 Loop time of 0.351326 on 1 procs for 352 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 = -389.408236312 -389.410855042 -389.410855042 Force two-norm initial, final = 0.659384 1.9178e-05 Force max component initial, final = 0.526723 1.27594e-05 Final line search alpha, max atom move = 1 1.27594e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25941 | 0.25941 | 0.25941 | 0.0 | 73.84 Neigh | 0.044304 | 0.044304 | 0.044304 | 0.0 | 12.61 Comm | 0.012888 | 0.012888 | 0.012888 | 0.0 | 3.67 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.13 Other | | 0.0342 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 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 : 506750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506750 -389.4034 -389.4034 273.72674 326.76279 30.686943 463.73048 -389.4034 0 506800 -389.40601 -389.40601 62.557781 63.450584 64.250293 59.972464 -389.40601 0 506900 -389.40641 -389.40641 -2.1431475 -4.9246858 -0.18621247 -1.3185442 -389.40641 0 507000 -389.40642 -389.40642 1.1459271 2.0821349 1.8967605 -0.54111428 -389.40642 0 507100 -389.40642 -389.40642 -2.3331223 -0.35303162 -4.7370862 -1.909249 -389.40642 0 507200 -389.40642 -389.40642 -0.57652689 -0.6255892 -0.76267211 -0.34131937 -389.40642 0 507300 -389.40642 -389.40642 -0.12318702 -0.40155625 0.26357292 -0.23157772 -389.40642 0 507400 -389.40642 -389.40642 -0.1540284 -0.14372781 0.093339944 -0.41169733 -389.40642 0 507500 -389.40642 -389.40642 0.016766958 0.016478726 0.020378666 0.013443481 -389.40642 0 507535 -389.40642 -389.40642 2.3975239e-05 -8.7540614e-05 0.00048094591 -0.00032147958 -389.40642 0 Loop time of 0.668583 on 1 procs for 785 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 = -389.403397629 -389.406424333 -389.406424333 Force two-norm initial, final = 0.692519 1.865e-06 Force max component initial, final = 0.559904 5.8129e-07 Final line search alpha, max atom move = 1 5.8129e-07 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51387 | 0.51387 | 0.51387 | 0.0 | 76.86 Neigh | 0.048628 | 0.048628 | 0.048628 | 0.0 | 7.27 Comm | 0.024016 | 0.024016 | 0.024016 | 0.0 | 3.59 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.13 Other | | 0.08102 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14517 ave 14517 max 14517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14517 Ave neighs/atom = 125.147 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 : 507535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507535 -389.4079 -389.4079 225.39382 225.49004 30.730593 419.96084 -389.4079 0 507600 -389.40977 -389.40977 -21.056924 -49.232844 -1.2718591 -12.66607 -389.40977 0 507700 -389.41001 -389.41001 8.3126489 1.1610062 9.8055397 13.971401 -389.41001 0 507800 -389.41002 -389.41002 3.1875373 5.588717 2.0141043 1.9597908 -389.41002 0 507900 -389.41003 -389.41003 -0.26635797 -3.0976473 -1.343524 3.6420975 -389.41003 0 508000 -389.41004 -389.41004 0.37087356 0.44661344 0.53895954 0.12704769 -389.41004 0 508100 -389.41004 -389.41004 0.17650432 0.22219851 0.053564048 0.25375041 -389.41004 0 508200 -389.41004 -389.41004 0.16540478 0.091091736 -0.046435237 0.45155784 -389.41004 0 508300 -389.41004 -389.41004 0.1849797 0.17136136 0.18373429 0.19984345 -389.41004 0 508400 -389.41004 -389.41004 -0.014948667 -0.014826678 -0.015486211 -0.014533112 -389.41004 0 508500 -389.41004 -389.41004 6.523852e-07 -3.670723e-05 4.4782179e-05 -6.1177937e-06 -389.41004 0 508600 -389.41004 -389.41004 4.022699e-08 3.8217857e-07 -9.6682382e-07 7.0532622e-07 -389.41004 0 508684 -389.41004 -389.41004 -1.9067233e-07 -1.9929159e-07 -2.0627624e-07 -1.6644915e-07 -389.41004 0 Loop time of 0.877956 on 1 procs for 1149 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 = -389.407896742 -389.410041138 -389.410041138 Force two-norm initial, final = 0.581513 4.01658e-10 Force max component initial, final = 0.50739 2.4942e-10 Final line search alpha, max atom move = 1 2.4942e-10 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71864 | 0.71864 | 0.71864 | 0.0 | 81.85 Neigh | 0.031015 | 0.031015 | 0.031015 | 0.0 | 3.53 Comm | 0.030328 | 0.030328 | 0.030328 | 0.0 | 3.45 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.0012784 | 0.0012784 | 0.0012784 | 0.0 | 0.15 Other | | 0.09649 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14463 ave 14463 max 14463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14463 Ave neighs/atom = 124.681 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 : 508684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508684 -389.41237 -389.41237 102.52203 30.121208 13.684408 263.76047 -389.41237 0 508700 -389.41277 -389.41277 8.8997464 36.983011 38.239058 -48.52283 -389.41277 0 508800 -389.41301 -389.41301 -0.39703429 -0.30592892 -0.51550946 -0.3696645 -389.41301 0 508900 -389.41301 -389.41301 0.14343229 0.14063224 0.16716411 0.12250051 -389.41301 0 509000 -389.41301 -389.41301 0.0024696569 0.0026272718 0.0021475573 0.0026341417 -389.41301 0 509100 -389.41301 -389.41301 -1.4293944e-05 -9.2485125e-06 -1.0926677e-05 -2.2706642e-05 -389.41301 0 509200 -389.41301 -389.41301 7.9802716e-09 7.3480438e-09 1.4039971e-08 2.5528002e-09 -389.41301 0 509300 -389.41301 -389.41301 1.6064867e-08 1.7975222e-08 1.535788e-08 1.4861498e-08 -389.41301 0 509366 -389.41301 -389.41301 5.8075264e-09 4.1438197e-09 1.0105788e-09 1.2268181e-08 -389.41301 0 Loop time of 0.536393 on 1 procs for 682 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.412372507 -389.41301399 -389.41301399 Force two-norm initial, final = 0.323314 2.05855e-11 Force max component initial, final = 0.318837 1.48266e-11 Final line search alpha, max atom move = 1 1.48266e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42377 | 0.42377 | 0.42377 | 0.0 | 79.00 Neigh | 0.033987 | 0.033987 | 0.033987 | 0.0 | 6.34 Comm | 0.019408 | 0.019408 | 0.019408 | 0.0 | 3.62 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.14 Other | | 0.05835 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 Neighbor list builds = 80 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509366 -389.41171 -389.41171 81.894321 26.199196 12.138047 207.34572 -389.41171 0 509400 -389.41202 -389.41202 -14.793842 18.863297 -18.36111 -44.883712 -389.41202 0 509500 -389.41209 -389.41209 0.3917499 3.4626569 -1.3322883 -0.95511881 -389.41209 0 509600 -389.41209 -389.41209 -0.25095381 -0.32964452 -0.31607656 -0.10714035 -389.41209 0 509700 -389.41209 -389.41209 -0.001356447 0.037136974 -0.01940124 -0.021805075 -389.41209 0 509800 -389.41209 -389.41209 0.00022087925 0.00021721697 0.00023242098 0.00021299981 -389.41209 0 509881 -389.41209 -389.41209 -2.6869215e-06 -2.7136186e-06 -1.6714877e-06 -3.6756581e-06 -389.41209 0 Loop time of 0.407017 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 = -389.411712377 -389.412089129 -389.412089129 Force two-norm initial, final = 0.25433 7.43744e-09 Force max component initial, final = 0.2507 4.44341e-09 Final line search alpha, max atom move = 1 4.44341e-09 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31944 | 0.31944 | 0.31944 | 0.0 | 78.48 Neigh | 0.027141 | 0.027141 | 0.027141 | 0.0 | 6.67 Comm | 0.014826 | 0.014826 | 0.014826 | 0.0 | 3.64 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.14 Other | | 0.04494 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 509881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509881 -389.40703 -389.40703 89.238766 25.670603 21.581385 220.46431 -389.40703 0 509900 -389.40728 -389.40728 -1.5582071 1.2216049 1.255191 -7.1514171 -389.40728 0 510000 -389.40747 -389.40747 -0.23400473 -2.0943149 0.336378 1.0559227 -389.40747 0 510100 -389.40747 -389.40747 -0.22405299 0.099254951 -0.28999108 -0.48142284 -389.40747 0 510200 -389.40747 -389.40747 -0.10381043 -0.1200495 -0.19513653 0.0037547322 -389.40747 0 510300 -389.40747 -389.40747 -0.23951417 -0.22581525 -0.28154187 -0.21118539 -389.40747 0 510400 -389.40747 -389.40747 0.00022989066 0.00031909707 0.00016127435 0.00020930057 -389.40747 0 510500 -389.40747 -389.40747 1.7151721e-06 -1.2791326e-05 9.1455679e-06 8.7912749e-06 -389.40747 0 510572 -389.40747 -389.40747 7.1450698e-09 3.0396967e-08 -5.9363987e-08 5.040223e-08 -389.40747 0 Loop time of 0.552127 on 1 procs for 691 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.407032974 -389.407470853 -389.407470853 Force two-norm initial, final = 0.270777 2.72228e-10 Force max component initial, final = 0.266612 7.18135e-11 Final line search alpha, max atom move = 1 7.18135e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43672 | 0.43672 | 0.43672 | 0.0 | 79.10 Neigh | 0.031976 | 0.031976 | 0.031976 | 0.0 | 5.79 Comm | 0.020215 | 0.020215 | 0.020215 | 0.0 | 3.66 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.03 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.15 Other | | 0.06219 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 510572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510572 -389.40088 -389.40088 20.781672 -131.28745 26.032357 167.60011 -389.40088 0 510600 -389.40107 -389.40107 4.7215099 7.7834725 1.7741042 4.6069529 -389.40107 0 510700 -389.40113 -389.40113 -0.031357656 0.4352767 -0.29915436 -0.23019531 -389.40113 0 510800 -389.40113 -389.40113 -0.32448059 0.025269486 -0.55814621 -0.44056505 -389.40113 0 510900 -389.40113 -389.40113 -0.65275855 -0.52731075 -0.97091207 -0.46005283 -389.40113 0 511000 -389.40113 -389.40113 -0.0050529949 -0.015913265 0.011877274 -0.011122994 -389.40113 0 511009 -389.40113 -389.40113 0.0070039457 -0.005551726 0.019718698 0.0068448647 -389.40113 0 Loop time of 0.281728 on 1 procs for 437 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 = -389.400880995 -389.401133834 -389.401133834 Force two-norm initial, final = 0.260594 3.98902e-05 Force max component initial, final = 0.202727 2.38539e-05 Final line search alpha, max atom move = 1 2.38539e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23583 | 0.23583 | 0.23583 | 0.0 | 83.71 Neigh | 0.0051942 | 0.0051942 | 0.0051942 | 0.0 | 1.84 Comm | 0.0095785 | 0.0095785 | 0.0095785 | 0.0 | 3.40 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.04 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.14 Other | | 0.03062 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 511009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511009 -389.39763 -389.39763 -63.944749 -271.40022 30.360248 49.205722 -389.39763 0 511100 -389.39784 -389.39784 -0.20016545 -0.90958234 -0.49397891 0.80306491 -389.39784 0 511200 -389.39784 -389.39784 0.20199496 0.23163504 0.16731918 0.20703066 -389.39784 0 511300 -389.39784 -389.39784 0.0022091042 0.0021429958 0.0024497802 0.0020345366 -389.39784 0 511332 -389.39784 -389.39784 0.0092931639 0.015391997 0.0068087301 0.0056787647 -389.39784 0 Loop time of 0.241496 on 1 procs for 323 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 = -389.397629082 -389.397842082 -389.397842082 Force two-norm initial, final = 0.337861 2.19068e-05 Force max component initial, final = 0.328314 1.86252e-05 Final line search alpha, max atom move = 1 1.86252e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19933 | 0.19933 | 0.19933 | 0.0 | 82.54 Neigh | 0.0058825 | 0.0058825 | 0.0058825 | 0.0 | 2.44 Comm | 0.0084302 | 0.0084302 | 0.0084302 | 0.0 | 3.49 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.15 Other | | 0.02743 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 511332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511332 -389.39784 -389.39784 -88.151842 -246.68114 38.445438 -56.219821 -389.39784 0 511400 -389.39815 -389.39815 -0.53520408 -0.10569415 -1.6145969 0.11467885 -389.39815 0 511500 -389.39815 -389.39815 -0.4651711 -0.78320235 -0.21126096 -0.40104998 -389.39815 0 511600 -389.39815 -389.39815 0.0091390647 0.20620691 0.0033631502 -0.18215287 -389.39815 0 511700 -389.39815 -389.39815 -1.1355861e-05 -2.7113089e-05 -2.7770855e-05 2.0816361e-05 -389.39815 0 511783 -389.39815 -389.39815 7.4460126e-09 -5.7500913e-08 -6.0664294e-08 1.4050324e-07 -389.39815 0 Loop time of 0.341235 on 1 procs for 451 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.397838467 -389.398152596 -389.398152596 Force two-norm initial, final = 0.312788 8.22821e-10 Force max component initial, final = 0.298383 2.03956e-10 Final line search alpha, max atom move = 0.5 1.01978e-10 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27973 | 0.27973 | 0.27973 | 0.0 | 81.98 Neigh | 0.010227 | 0.010227 | 0.010227 | 0.0 | 3.00 Comm | 0.01196 | 0.01196 | 0.01196 | 0.0 | 3.50 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.14 Other | | 0.03875 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 511783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511783 -389.40207 -389.40207 -167.90271 -344.21493 22.756594 -182.24981 -389.40207 0 511800 -389.40278 -389.40278 1.051036 -38.031954 -13.015457 54.200519 -389.40278 0 511900 -389.40289 -389.40289 0.024610562 0.59970432 -0.15705388 -0.36881876 -389.40289 0 512000 -389.4029 -389.4029 0.3308306 0.65657751 0.21378307 0.12213122 -389.4029 0 512100 -389.4029 -389.4029 0.36226741 0.15995083 0.20159449 0.7252569 -389.4029 0 512200 -389.4029 -389.4029 0.062608154 0.1484871 0.034024716 0.0053126491 -389.4029 0 512300 -389.4029 -389.4029 0.00034472531 0.0046049471 0.0011088445 -0.0046796156 -389.4029 0 512373 -389.4029 -389.4029 -0.00046890153 -0.00043804764 -0.00028691408 -0.00068174288 -389.4029 0 Loop time of 0.457115 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 = -389.402069305 -389.402895904 -389.402895904 Force two-norm initial, final = 0.476276 1.15157e-06 Force max component initial, final = 0.416295 8.24365e-07 Final line search alpha, max atom move = 1 8.24365e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36845 | 0.36845 | 0.36845 | 0.0 | 80.60 Neigh | 0.020747 | 0.020747 | 0.020747 | 0.0 | 4.54 Comm | 0.016343 | 0.016343 | 0.016343 | 0.0 | 3.58 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.15 Other | | 0.05078 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 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 : 512373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512373 -389.41268 -389.41268 -154.43739 -297.1961 36.203138 -202.31921 -389.41268 0 512400 -389.41344 -389.41344 49.705489 29.799031 38.984124 80.333312 -389.41344 0 512500 -389.41353 -389.41353 -0.27050751 -0.20550229 -0.39485931 -0.21116093 -389.41353 0 512600 -389.41353 -389.41353 0.45377127 0.50847737 0.44399506 0.40884137 -389.41353 0 512700 -389.41353 -389.41353 0.02265971 0.024333481 0.024556931 0.019088718 -389.41353 0 512800 -389.41353 -389.41353 -8.9247876e-06 3.8130725e-05 2.2101215e-05 -8.7006304e-05 -389.41353 0 512829 -389.41353 -389.41353 -0.0011770707 -0.0014560611 -0.0011477657 -0.0009273852 -389.41353 0 Loop time of 0.378919 on 1 procs for 456 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.412677657 -389.413529057 -389.413529057 Force two-norm initial, final = 0.441617 2.5137e-06 Force max component initial, final = 0.359325 1.76053e-06 Final line search alpha, max atom move = 1 1.76053e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30327 | 0.30327 | 0.30327 | 0.0 | 80.04 Neigh | 0.021216 | 0.021216 | 0.021216 | 0.0 | 5.60 Comm | 0.013243 | 0.013243 | 0.013243 | 0.0 | 3.49 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.14 Other | | 0.04057 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 51 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512829 -389.42639 -389.42639 -76.088148 -155.76896 75.237358 -147.73284 -389.42639 0 512900 -389.42684 -389.42684 11.150567 11.217843 20.623615 1.6102434 -389.42684 0 513000 -389.42685 -389.42685 0.10029814 0.27051498 0.038239776 -0.007860321 -389.42685 0 513100 -389.42685 -389.42685 0.35242365 0.43025976 0.35224325 0.27476795 -389.42685 0 513200 -389.42685 -389.42685 0.043241288 0.042654828 0.040232557 0.046836477 -389.42685 0 513275 -389.42685 -389.42685 -0.011514495 -0.010355887 -0.015595369 -0.0085922279 -389.42685 0 Loop time of 0.703416 on 1 procs for 446 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.426393633 -389.426846726 -389.426846726 Force two-norm initial, final = 0.278861 2.50635e-05 Force max component initial, final = 0.18828 1.88436e-05 Final line search alpha, max atom move = 1 1.88436e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53429 | 0.53429 | 0.53429 | 0.0 | 75.96 Neigh | 0.016984 | 0.016984 | 0.016984 | 0.0 | 2.41 Comm | 0.057068 | 0.057068 | 0.057068 | 0.0 | 8.11 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.08 Other | | 0.09443 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513275 -389.43917 -389.43917 5.0515543 -33.441934 119.63805 -71.041451 -389.43917 0 513300 -389.43928 -389.43928 10.810408 22.271833 1.4272741 8.7321152 -389.43928 0 513400 -389.43929 -389.43929 0.11442536 0.17981894 0.22667641 -0.063219273 -389.43929 0 513500 -389.43929 -389.43929 0.014974515 0.11198859 -0.12492444 0.057859401 -389.43929 0 513600 -389.43929 -389.43929 0.011913752 0.0053133541 0.010257149 0.020170753 -389.43929 0 513700 -389.43929 -389.43929 6.5650139e-07 2.3490078e-06 -9.6016374e-07 5.8066011e-07 -389.43929 0 513754 -389.43929 -389.43929 -2.1224798e-06 -2.3594686e-06 -2.0965774e-06 -1.9113933e-06 -389.43929 0 Loop time of 0.751451 on 1 procs for 479 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 = -389.439168605 -389.439291647 -389.439291647 Force two-norm initial, final = 0.174475 4.46452e-09 Force max component initial, final = 0.144585 2.85156e-09 Final line search alpha, max atom move = 1 2.85156e-09 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57587 | 0.57587 | 0.57587 | 0.0 | 76.63 Neigh | 0.066763 | 0.066763 | 0.066763 | 0.0 | 8.88 Comm | 0.013322 | 0.013322 | 0.013322 | 0.0 | 1.77 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.07 Other | | 0.09482 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14525 ave 14525 max 14525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14525 Ave neighs/atom = 125.216 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 : 513754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513754 -389.44881 -389.44881 77.536842 58.742112 160.38509 13.48332 -389.44881 0 513800 -389.44883 -389.44883 0.0017207415 0.019920783 0.071292485 -0.086051043 -389.44883 0 513896 -389.44883 -389.44883 0.0011549681 0.00024829306 0.0030477701 0.00016884112 -389.44883 0 Loop time of 0.20257 on 1 procs for 142 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.448808268 -389.448826588 -389.448826588 Force two-norm initial, final = 0.207077 1.43725e-05 Force max component initial, final = 0.193823 3.68293e-06 Final line search alpha, max atom move = 1 3.68293e-06 Iterations, force evaluations = 142 284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18459 | 0.18459 | 0.18459 | 0.0 | 91.12 Neigh | 0.0024638 | 0.0024638 | 0.0024638 | 0.0 | 1.22 Comm | 0.003598 | 0.003598 | 0.003598 | 0.0 | 1.78 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.07 Other | | 0.01176 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14525 ave 14525 max 14525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14525 Ave neighs/atom = 125.216 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 : 513896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513896 -389.4547 -389.4547 106.67797 101.41428 171.96627 46.653356 -389.4547 0 513900 -389.45473 -389.45473 -18.344278 -9.9721289 28.688704 -73.749408 -389.45473 0 514000 -389.45481 -389.45481 -0.49572782 -0.57405259 -0.65004779 -0.26308308 -389.45481 0 514100 -389.45481 -389.45481 -0.0078473952 -0.0083739164 -0.0088142006 -0.0063540685 -389.45481 0 514160 -389.45481 -389.45481 -0.010722092 -0.0090015517 -0.011756254 -0.01140847 -389.45481 0 Loop time of 0.434781 on 1 procs for 264 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 = -389.4547019 -389.454806955 -389.454806955 Force two-norm initial, final = 0.248829 2.26278e-05 Force max component initial, final = 0.20784 1.42088e-05 Final line search alpha, max atom move = 1 1.42088e-05 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36607 | 0.36607 | 0.36607 | 0.0 | 84.20 Neigh | 0.011558 | 0.011558 | 0.011558 | 0.0 | 2.66 Comm | 0.020126 | 0.020126 | 0.020126 | 0.0 | 4.63 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.08 Other | | 0.03664 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14549 ave 14549 max 14549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14549 Ave neighs/atom = 125.422 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 : 514160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514160 -389.45636 -389.45636 48.338784 54.21562 113.26492 -22.464193 -389.45636 0 514200 -389.45644 -389.45644 0.13017647 0.22258535 0.11340142 0.054542634 -389.45644 0 514300 -389.45644 -389.45644 -0.00061442878 -0.002697882 -0.0003918157 0.0012464114 -389.45644 0 514400 -389.45644 -389.45644 0.0001135791 0.00013913851 9.7649418e-05 0.00010394937 -389.45644 0 514500 -389.45644 -389.45644 -2.4887927e-07 8.7124088e-08 -5.6397749e-07 -2.6978442e-07 -389.45644 0 514600 -389.45644 -389.45644 -1.7247951e-08 -1.0944637e-08 -1.8366496e-08 -2.243272e-08 -389.45644 0 514658 -389.45644 -389.45644 -9.3545671e-11 -3.3835077e-09 3.1008043e-09 2.0663457e-12 -389.45644 0 Loop time of 0.617823 on 1 procs for 498 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 = -389.456356462 -389.45644233 -389.45644233 Force two-norm initial, final = 0.156606 8.35081e-12 Force max component initial, final = 0.136916 4.09023e-12 Final line search alpha, max atom move = 1 4.09023e-12 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51682 | 0.51682 | 0.51682 | 0.0 | 83.65 Neigh | 0.0027368 | 0.0027368 | 0.0027368 | 0.0 | 0.44 Comm | 0.025132 | 0.025132 | 0.025132 | 0.0 | 4.07 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.09 Other | | 0.07245 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 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 : 514658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514658 -389.45196 -389.45196 -8.9924724 7.6575946 53.701697 -88.336709 -389.45196 0 514700 -389.4521 -389.4521 0.18182405 0.61927622 0.26570954 -0.33951362 -389.4521 0 514800 -389.4521 -389.4521 -0.48026534 -0.77311655 -0.64145457 -0.026224893 -389.4521 0 514900 -389.4521 -389.4521 -0.91671694 -0.58108378 -1.8841282 -0.2849388 -389.4521 0 515000 -389.4521 -389.4521 -0.31437659 -0.46739859 -0.49549782 0.019766658 -389.4521 0 515100 -389.4521 -389.4521 0.10287106 0.084910284 0.10777869 0.1159242 -389.4521 0 515200 -389.4521 -389.4521 0.43489419 0.093738258 0.35050525 0.86043907 -389.4521 0 515300 -389.4521 -389.4521 0.058771472 -0.052658605 0.12283245 0.10614057 -389.4521 0 515400 -389.4521 -389.4521 0.0028041682 0.0062371316 0.0012800899 0.00089528321 -389.4521 0 515494 -389.4521 -389.4521 -1.5059213e-06 -9.6367857e-06 -4.2356435e-06 9.3546652e-06 -389.4521 0 Loop time of 0.831791 on 1 procs for 836 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 = -389.451963303 -389.452103602 -389.452103602 Force two-norm initial, final = 0.130051 8.68772e-08 Force max component initial, final = 0.10679 2.15454e-08 Final line search alpha, max atom move = 1 2.15454e-08 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70567 | 0.70567 | 0.70567 | 0.0 | 84.84 Neigh | 0.010577 | 0.010577 | 0.010577 | 0.0 | 1.27 Comm | 0.022403 | 0.022403 | 0.022403 | 0.0 | 2.69 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.11 Other | | 0.09202 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14512 ave 14512 max 14512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14512 Ave neighs/atom = 125.103 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 : 515494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515494 -389.44174 -389.44174 8.7614658 39.698859 48.022693 -61.437154 -389.44174 0 515500 -389.44199 -389.44199 -20.01013 -23.343485 -18.848832 -17.838073 -389.44199 0 515600 -389.44201 -389.44201 0.191927 0.046764331 0.35398835 0.17502833 -389.44201 0 515700 -389.44201 -389.44201 0.086202098 0.069195594 0.15549226 0.033918442 -389.44201 0 515800 -389.44201 -389.44201 0.0029227184 -0.0049118872 0.0073676467 0.0063123955 -389.44201 0 515862 -389.44201 -389.44201 0.0027185829 0.0027060619 0.0029945378 0.0024551491 -389.44201 0 Loop time of 0.583788 on 1 procs for 368 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.441740475 -389.442011002 -389.442011002 Force two-norm initial, final = 0.118598 5.87886e-06 Force max component initial, final = 0.074269 3.61979e-06 Final line search alpha, max atom move = 1 3.61979e-06 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50197 | 0.50197 | 0.50197 | 0.0 | 85.98 Neigh | 0.0079458 | 0.0079458 | 0.0079458 | 0.0 | 1.36 Comm | 0.027853 | 0.027853 | 0.027853 | 0.0 | 4.77 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.01 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.07 Other | | 0.04555 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14512 ave 14512 max 14512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14512 Ave neighs/atom = 125.103 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 : 515862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515862 -389.42708 -389.42708 57.592205 97.985134 56.696614 18.094868 -389.42708 0 515900 -389.42765 -389.42765 7.6766963 8.1397647 8.8609123 6.0294118 -389.42765 0 516000 -389.42766 -389.42766 -0.090973892 -0.099182548 -0.072010513 -0.10172861 -389.42766 0 516100 -389.42766 -389.42766 0.014608053 0.011679732 0.019800841 0.012343586 -389.42766 0 516200 -389.42766 -389.42766 -0.015781216 0.012808621 0.00084722602 -0.060999494 -389.42766 0 516275 -389.42766 -389.42766 -0.0017359481 -0.0038745395 -0.0055294662 0.0041961614 -389.42766 0 Loop time of 0.532461 on 1 procs for 413 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 = -389.42708025 -389.427656971 -389.427656971 Force two-norm initial, final = 0.157786 1.11025e-05 Force max component initial, final = 0.118453 6.68527e-06 Final line search alpha, max atom move = 1 6.68527e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43966 | 0.43966 | 0.43966 | 0.0 | 82.57 Neigh | 0.039104 | 0.039104 | 0.039104 | 0.0 | 7.34 Comm | 0.0094583 | 0.0094583 | 0.0094583 | 0.0 | 1.78 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.07 Other | | 0.04379 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 516275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516275 -389.41063 -389.41063 119.69358 174.05373 79.503579 105.52342 -389.41063 0 516300 -389.4116 -389.4116 51.304199 34.792297 74.000767 45.119534 -389.4116 0 516400 -389.41168 -389.41168 0.22415115 0.28912591 0.16226673 0.2210608 -389.41168 0 516500 -389.41168 -389.41168 -0.0084182739 -0.0060238042 -0.0093448047 -0.0098862126 -389.41168 0 516600 -389.41168 -389.41168 -2.4515556e-06 1.3265984e-05 -5.1518267e-06 -1.5468824e-05 -389.41168 0 516700 -389.41168 -389.41168 2.9296756e-09 5.0151183e-09 5.1527351e-09 -1.3788266e-09 -389.41168 0 516706 -389.41168 -389.41168 -3.2883004e-08 -3.2830075e-08 -3.5740117e-08 -3.0078818e-08 -389.41168 0 Loop time of 0.551395 on 1 procs for 431 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.410631021 -389.411683739 -389.411683739 Force two-norm initial, final = 0.28095 9.9916e-11 Force max component initial, final = 0.210437 4.32234e-11 Final line search alpha, max atom move = 1 4.32234e-11 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44485 | 0.44485 | 0.44485 | 0.0 | 80.68 Neigh | 0.021729 | 0.021729 | 0.021729 | 0.0 | 3.94 Comm | 0.0098991 | 0.0098991 | 0.0098991 | 0.0 | 1.80 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.07 Other | | 0.07443 | | | 13.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 516706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516706 -389.39567 -389.39567 158.59921 221.78413 91.355234 162.65827 -389.39567 0 516800 -389.397 -389.397 -21.10469 -19.374095 -24.433893 -19.506082 -389.397 0 516900 -389.39701 -389.39701 0.89005175 0.73004909 0.97407025 0.96603593 -389.39701 0 517000 -389.39701 -389.39701 0.0049213369 0.0052940691 0.0062370133 0.0032329283 -389.39701 0 517046 -389.39701 -389.39701 0.011056721 0.021072127 0.0051367674 0.006961268 -389.39701 0 Loop time of 0.382418 on 1 procs for 340 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 = -389.395665704 -389.397013889 -389.397013889 Force two-norm initial, final = 0.365826 2.77691e-05 Force max component initial, final = 0.26821 2.54864e-05 Final line search alpha, max atom move = 1 2.54864e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29896 | 0.29896 | 0.29896 | 0.0 | 78.18 Neigh | 0.016096 | 0.016096 | 0.016096 | 0.0 | 4.21 Comm | 0.0079484 | 0.0079484 | 0.0079484 | 0.0 | 2.08 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.08 Other | | 0.05906 | | | 15.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 47 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 : 517046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517046 -389.38196 -389.38196 102.52248 116.82612 50.039272 140.70206 -389.38196 0 517100 -389.38286 -389.38286 -4.3791545 -6.1002696 -0.37974231 -6.6574518 -389.38286 0 517200 -389.38289 -389.38289 1.0964634 1.0539637 1.070964 1.1644626 -389.38289 0 517300 -389.38289 -389.38289 -0.021228737 -0.007598363 0.0011760719 -0.05726392 -389.38289 0 517400 -389.38289 -389.38289 -0.025584912 -0.061688416 0.037014402 -0.052080723 -389.38289 0 517500 -389.38289 -389.38289 2.118558e-06 0.00044660045 -0.0016169423 0.0011766975 -389.38289 0 517600 -389.38289 -389.38289 -4.6070977e-06 -3.210792e-06 -4.1627563e-06 -6.4477448e-06 -389.38289 0 517660 -389.38289 -389.38289 4.4838026e-09 6.0083162e-08 -4.7783998e-07 4.3120822e-07 -389.38289 0 Loop time of 0.383588 on 1 procs for 614 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 = -389.381964342 -389.38288544 -389.38288544 Force two-norm initial, final = 0.246074 7.84841e-10 Force max component initial, final = 0.170207 5.78196e-10 Final line search alpha, max atom move = 1 5.78196e-10 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31642 | 0.31642 | 0.31642 | 0.0 | 82.49 Neigh | 0.012351 | 0.012351 | 0.012351 | 0.0 | 3.22 Comm | 0.013413 | 0.013413 | 0.013413 | 0.0 | 3.50 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.15 Other | | 0.04072 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 517660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517660 -389.37739 -389.37739 68.232997 14.972687 25.677967 164.04834 -389.37739 0 517700 -389.37769 -389.37769 0.010251641 -3.9219418 2.9438586 1.0088382 -389.37769 0 517800 -389.37775 -389.37775 -2.7858092 -1.0887377 -4.8642573 -2.4044327 -389.37775 0 517900 -389.37775 -389.37775 -0.098213334 -0.11001142 -0.088866784 -0.0957618 -389.37775 0 518000 -389.37775 -389.37775 -0.071194513 -0.093368144 -0.04704721 -0.073168184 -389.37775 0 518100 -389.37775 -389.37775 -0.05297749 -0.072058824 -0.047127359 -0.039746287 -389.37775 0 518200 -389.37775 -389.37775 -0.0030165867 -0.003531856 -0.0022452042 -0.0032727 -389.37775 0 518255 -389.37775 -389.37775 3.8488395e-05 0.00048303036 0.00028621788 -0.00065378306 -389.37775 0 Loop time of 0.611046 on 1 procs for 595 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.377386186 -389.3777533 -389.3777533 Force two-norm initial, final = 0.205057 1.14209e-06 Force max component initial, final = 0.19849 7.90927e-07 Final line search alpha, max atom move = 1 7.90927e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50111 | 0.50111 | 0.50111 | 0.0 | 82.01 Neigh | 0.019847 | 0.019847 | 0.019847 | 0.0 | 3.25 Comm | 0.029994 | 0.029994 | 0.029994 | 0.0 | 4.91 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.09 Other | | 0.05943 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 518255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518255 -389.35998 -389.35998 62.270258 52.723663 25.270106 108.817 -389.35998 0 518300 -389.36062 -389.36062 20.001402 24.319684 11.716264 23.968257 -389.36062 0 518400 -389.36065 -389.36065 0.065596992 0.060523191 0.20467644 -0.068408653 -389.36065 0 518500 -389.36065 -389.36065 -0.0070163366 -0.010245788 -0.005570388 -0.0052328334 -389.36065 0 518600 -389.36065 -389.36065 1.4636636e-05 3.0669989e-05 -4.7315956e-05 6.0555875e-05 -389.36065 0 518696 -389.36065 -389.36065 1.4663015e-05 1.3388255e-05 -3.9693536e-05 7.0294325e-05 -389.36065 0 Loop time of 0.581048 on 1 procs for 441 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 = -389.359979838 -389.360651938 -389.360651938 Force two-norm initial, final = 0.167888 1.19127e-07 Force max component initial, final = 0.131684 8.50619e-08 Final line search alpha, max atom move = 1 8.50619e-08 Iterations, force evaluations = 441 881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49656 | 0.49656 | 0.49656 | 0.0 | 85.46 Neigh | 0.015257 | 0.015257 | 0.015257 | 0.0 | 2.63 Comm | 0.022533 | 0.022533 | 0.022533 | 0.0 | 3.88 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.07 Other | | 0.04621 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 518696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518696 -389.34109 -389.34109 85.481312 100.11976 30.900831 125.42335 -389.34109 0 518700 -389.34134 -389.34134 -24.80531 11.589898 -265.07011 179.06428 -389.34134 0 518800 -389.34181 -389.34181 0.058057308 0.33999451 -0.32744378 0.1616212 -389.34181 0 518900 -389.34181 -389.34181 0.0085576695 -0.1248483 -0.037719917 0.18824123 -389.34181 0 519000 -389.34181 -389.34181 -0.0037746993 -0.0023709584 -0.0065413045 -0.0024118349 -389.34181 0 519100 -389.34181 -389.34181 -2.0815981e-07 1.2259268e-06 -1.8568078e-06 6.4015155e-09 -389.34181 0 519186 -389.34181 -389.34181 -1.5936282e-09 -3.6740454e-10 -1.4703461e-09 -2.943134e-09 -389.34181 0 Loop time of 0.376996 on 1 procs for 490 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.34108691 -389.341809952 -389.341809952 Force two-norm initial, final = 0.211784 1.48799e-11 Force max component initial, final = 0.151804 3.86063e-12 Final line search alpha, max atom move = 1 3.86063e-12 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31994 | 0.31994 | 0.31994 | 0.0 | 84.86 Neigh | 0.014487 | 0.014487 | 0.014487 | 0.0 | 3.84 Comm | 0.010642 | 0.010642 | 0.010642 | 0.0 | 2.82 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.03 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.12 Other | | 0.03139 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 519186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519186 -389.32297 -389.32297 120.16696 179.29279 33.304287 147.90382 -389.32297 0 519200 -389.3236 -389.3236 -27.302468 -51.252891 15.66998 -46.324493 -389.3236 0 519300 -389.32382 -389.32382 0.74155906 0.68691896 0.53088435 1.0068739 -389.32382 0 519400 -389.32383 -389.32383 -0.0011201622 -0.0063962897 0.024806282 -0.021770479 -389.32383 0 519474 -389.32383 -389.32383 0.00047757073 0.00092050867 0.00043035329 8.1850235e-05 -389.32383 0 Loop time of 0.191872 on 1 procs for 288 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 = -389.322966955 -389.323825504 -389.323825504 Force two-norm initial, final = 0.293928 1.49197e-06 Force max component initial, final = 0.217049 1.11454e-06 Final line search alpha, max atom move = 1 1.11454e-06 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15632 | 0.15632 | 0.15632 | 0.0 | 81.47 Neigh | 0.010201 | 0.010201 | 0.010201 | 0.0 | 5.32 Comm | 0.0064507 | 0.0064507 | 0.0064507 | 0.0 | 3.36 Output | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.02 Modify | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.13 Other | | 0.01859 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 519474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519474 -389.30959 -389.30959 151.87727 274.27887 8.2330871 173.11985 -389.30959 0 519500 -389.31041 -389.31041 -52.438887 -86.866046 -11.054767 -59.395849 -389.31041 0 519600 -389.31068 -389.31068 -43.792084 -65.411571 -26.513675 -39.451005 -389.31068 0 519700 -389.31069 -389.31069 -0.39162068 -0.471015 0.043986563 -0.74783362 -389.31069 0 519800 -389.31069 -389.31069 -0.33527969 -0.6026613 0.046037557 -0.44921531 -389.31069 0 519900 -389.31069 -389.31069 0.11823451 0.30145455 -0.078589145 0.13183811 -389.31069 0 520000 -389.31069 -389.31069 0.070807797 0.088412605 -0.0089175807 0.13292837 -389.31069 0 520100 -389.31069 -389.31069 0.023205293 0.029845314 0.0095277186 0.030242846 -389.31069 0 520200 -389.31069 -389.31069 -0.0015607874 -0.001674249 0.026396623 -0.029404737 -389.31069 0 520221 -389.31069 -389.31069 0.036133915 0.038195034 0.03726419 0.032942521 -389.31069 0 Loop time of 0.913939 on 1 procs for 747 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.309587204 -389.310689864 -389.310689864 Force two-norm initial, final = 0.399195 8.00203e-05 Force max component initial, final = 0.332137 4.62613e-05 Final line search alpha, max atom move = 1 4.62613e-05 Iterations, force evaluations = 747 1493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72578 | 0.72578 | 0.72578 | 0.0 | 79.41 Neigh | 0.038322 | 0.038322 | 0.038322 | 0.0 | 4.19 Comm | 0.015858 | 0.015858 | 0.015858 | 0.0 | 1.74 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.07 Other | | 0.1332 | | | 14.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 Neighbor list builds = 38 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 : 520221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520221 -389.30489 -389.30489 140.03075 263.71227 -21.452822 177.83281 -389.30489 0 520300 -389.30586 -389.30586 25.848357 31.949896 15.151364 30.44381 -389.30586 0 520400 -389.30599 -389.30599 -5.4109517 -7.1741601 -5.1257298 -3.9329651 -389.30599 0 520500 -389.30599 -389.30599 -0.034189097 -0.15675831 -0.012170782 0.066361804 -389.30599 0 520600 -389.30599 -389.30599 0.018242015 0.31142783 -0.24417267 -0.012529111 -389.30599 0 520700 -389.30599 -389.30599 -0.00043142087 0.00034583524 -0.0007556411 -0.00088445676 -389.30599 0 520800 -389.30599 -389.30599 6.1598017e-08 -1.3947505e-06 5.3916777e-06 -3.8121331e-06 -389.30599 0 520900 -389.30599 -389.30599 7.0586692e-07 6.6844905e-07 4.4126388e-07 1.0078878e-06 -389.30599 0 520912 -389.30599 -389.30599 7.3073786e-07 7.2751099e-07 7.3577554e-07 7.2892704e-07 -389.30599 0 Loop time of 0.895751 on 1 procs for 691 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.304890003 -389.305988158 -389.305988158 Force two-norm initial, final = 0.390011 1.53686e-09 Force max component initial, final = 0.319481 8.92126e-10 Final line search alpha, max atom move = 1 8.92126e-10 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71308 | 0.71308 | 0.71308 | 0.0 | 79.61 Neigh | 0.031532 | 0.031532 | 0.031532 | 0.0 | 3.52 Comm | 0.041574 | 0.041574 | 0.041574 | 0.0 | 4.64 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.08 Other | | 0.1087 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14415 ave 14415 max 14415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14415 Ave neighs/atom = 124.267 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 : 520912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520912 -389.30558 -389.30558 44.605894 27.886755 -25.368769 131.2997 -389.30558 0 521000 -389.30602 -389.30602 -8.9703179 -11.850937 -4.0274691 -11.032547 -389.30602 0 521100 -389.30608 -389.30608 2.9959602 2.9382707 4.3220248 1.7275851 -389.30608 0 521200 -389.30608 -389.30608 0.87562339 1.3028652 0.55267721 0.77132774 -389.30608 0 521300 -389.30608 -389.30608 -0.13965932 -0.10289962 -0.17996005 -0.13611829 -389.30608 0 521400 -389.30608 -389.30608 0.00028808491 0.024399367 -0.083831923 0.06029681 -389.30608 0 521483 -389.30608 -389.30608 3.3820787e-06 3.3185846e-05 7.1409464e-07 -2.3753704e-05 -389.30608 0 Loop time of 0.36826 on 1 procs for 571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.305576525 -389.306083267 -389.306083267 Force two-norm initial, final = 0.166988 1.53907e-07 Force max component initial, final = 0.159147 4.0244e-08 Final line search alpha, max atom move = 1 4.0244e-08 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28511 | 0.28511 | 0.28511 | 0.0 | 77.42 Neigh | 0.03209 | 0.03209 | 0.03209 | 0.0 | 8.71 Comm | 0.013654 | 0.013654 | 0.013654 | 0.0 | 3.71 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.13 Other | | 0.03683 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14409 ave 14409 max 14409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14409 Ave neighs/atom = 124.216 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 : 521483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521483 -389.30742 -389.30742 44.681353 18.938709 -10.730694 125.83604 -389.30742 0 521500 -389.30757 -389.30757 18.023414 29.983483 35.042329 -10.95557 -389.30757 0 521600 -389.30777 -389.30777 -8.6237471 -5.3237936 -7.2504869 -13.296961 -389.30777 0 521700 -389.30778 -389.30778 -0.21803449 0.32486828 -0.74007695 -0.23889481 -389.30778 0 521800 -389.30778 -389.30778 -1.1139541 -1.0085119 -1.1957736 -1.1375769 -389.30778 0 521900 -389.30778 -389.30778 -0.075801903 -0.49412367 0.30959387 -0.042875902 -389.30778 0 522000 -389.30778 -389.30778 -0.28424777 -0.24076978 -0.22970172 -0.3822718 -389.30778 0 522100 -389.30778 -389.30778 -0.0071964907 -0.0053040229 0.032171658 -0.048457107 -389.30778 0 522200 -389.30778 -389.30778 0.10850566 0.11421539 0.14124081 0.070060778 -389.30778 0 522281 -389.30778 -389.30778 -0.00053339266 -0.00061107228 -0.00053351293 -0.00045559275 -389.30778 0 Loop time of 0.721342 on 1 procs for 798 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.307424014 -389.307782278 -389.307782278 Force two-norm initial, final = 0.155605 1.40645e-06 Force max component initial, final = 0.152578 7.41234e-07 Final line search alpha, max atom move = 1 7.41234e-07 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58748 | 0.58748 | 0.58748 | 0.0 | 81.44 Neigh | 0.031451 | 0.031451 | 0.031451 | 0.0 | 4.36 Comm | 0.01883 | 0.01883 | 0.01883 | 0.0 | 2.61 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.10 Other | | 0.08269 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14382 Ave neighs/atom = 123.983 Neighbor list builds = 95 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 : 522281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522281 -389.31023 -389.31023 21.982765 30.631475 0.16236718 35.154454 -389.31023 0 522300 -389.31024 -389.31024 2.7916108 -0.34037069 10.49125 -1.7760463 -389.31024 0 522400 -389.31024 -389.31024 -0.66002875 -0.55560424 -0.73718988 -0.68729212 -389.31024 0 522500 -389.31024 -389.31024 -0.55391652 -0.74446256 -0.55933049 -0.35795653 -389.31024 0 522600 -389.31024 -389.31024 0.27502206 0.55866979 0.20804751 0.058348888 -389.31024 0 522700 -389.31024 -389.31024 0.074614082 0.074650989 0.077660505 0.071530752 -389.31024 0 522729 -389.31024 -389.31024 0.00032845053 0.00048499996 0.00012580767 0.00037454397 -389.31024 0 Loop time of 0.403909 on 1 procs for 448 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 = -389.310230925 -389.310244515 -389.310244515 Force two-norm initial, final = 0.0566892 2.45219e-06 Force max component initial, final = 0.0426373 5.88261e-07 Final line search alpha, max atom move = 1 5.88261e-07 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35959 | 0.35959 | 0.35959 | 0.0 | 89.03 Neigh | 0.0042889 | 0.0042889 | 0.0042889 | 0.0 | 1.06 Comm | 0.0094638 | 0.0094638 | 0.0094638 | 0.0 | 2.34 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.10 Other | | 0.03008 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 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 : 522729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522729 -389.31213 -389.31213 -46.762552 -23.7686 -16.534654 -99.9844 -389.31213 0 522800 -389.31229 -389.31229 -7.0197976 -4.3380815 -9.7024569 -7.0188544 -389.31229 0 522900 -389.3123 -389.3123 -1.7806861 -2.4036266 -1.214339 -1.7240928 -389.3123 0 523000 -389.3123 -389.3123 -3.1455228 -3.1247622 -4.4224465 -1.8893596 -389.3123 0 523100 -389.31231 -389.31231 1.110447 -0.72723958 -1.7234735 5.782054 -389.31231 0 523200 -389.31231 -389.31231 0.39669667 0.21124783 1.0958998 -0.11705765 -389.31231 0 523300 -389.31231 -389.31231 0.21733337 0.22519534 0.24979531 0.17700947 -389.31231 0 523400 -389.31231 -389.31231 0.33584025 0.16434219 0.80016515 0.043013416 -389.31231 0 523500 -389.31231 -389.31231 0.049169064 0.058078671 0.066802329 0.022626191 -389.31231 0 523600 -389.31231 -389.31231 -7.5045343e-07 -9.1033947e-06 1.3681521e-05 -6.8294863e-06 -389.31231 0 523672 -389.31231 -389.31231 -2.4255735e-05 -3.1413478e-05 -2.7278061e-05 -1.4075666e-05 -389.31231 0 Loop time of 1.06734 on 1 procs for 943 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.312133539 -389.31230724 -389.31230724 Force two-norm initial, final = 0.128071 5.33103e-08 Force max component initial, final = 0.121273 3.80953e-08 Final line search alpha, max atom move = 1 3.80953e-08 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90461 | 0.90461 | 0.90461 | 0.0 | 84.75 Neigh | 0.025095 | 0.025095 | 0.025095 | 0.0 | 2.35 Comm | 0.057913 | 0.057913 | 0.057913 | 0.0 | 5.43 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.08 Other | | 0.07867 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 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 : 523672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523672 -389.31612 -389.31612 -199.57249 -272.5141 -55.367451 -270.83591 -389.31612 0 523700 -389.31717 -389.31717 -82.464853 -125.84295 -50.852688 -70.698926 -389.31717 0 523800 -389.31755 -389.31755 3.0388786 3.8416446 3.2800146 1.9949767 -389.31755 0 523900 -389.31755 -389.31755 0.24607361 -0.10187846 0.51495844 0.32514085 -389.31755 0 524000 -389.31755 -389.31755 0.15443131 0.25802087 0.10549763 0.099775436 -389.31755 0 524100 -389.31755 -389.31755 0.17784608 0.19853717 0.21668885 0.11831222 -389.31755 0 524200 -389.31755 -389.31755 0.075738812 0.070284498 0.062586884 0.094345053 -389.31755 0 524300 -389.31755 -389.31755 0.73389676 0.36548079 0.9933173 0.8428922 -389.31755 0 524400 -389.31755 -389.31755 0.15515469 0.14261445 0.15650581 0.16634382 -389.31755 0 524500 -389.31755 -389.31755 0.010818241 -0.014556323 0.019152296 0.027858751 -389.31755 0 524600 -389.31755 -389.31755 0.070274751 0.10708131 0.033995578 0.069747368 -389.31755 0 524700 -389.31755 -389.31755 0.012247817 0.051805703 0.0053788418 -0.020441094 -389.31755 0 524778 -389.31755 -389.31755 0.0095120899 0.0087067343 0.0094727865 0.010356749 -389.31755 0 Loop time of 1.23623 on 1 procs for 1106 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.316124679 -389.317553024 -389.317553024 Force two-norm initial, final = 0.475076 2.18323e-05 Force max component initial, final = 0.330492 1.25611e-05 Final line search alpha, max atom move = 1 1.25611e-05 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0185 | 1.0185 | 1.0185 | 0.0 | 82.39 Neigh | 0.024486 | 0.024486 | 0.024486 | 0.0 | 1.98 Comm | 0.05278 | 0.05278 | 0.05278 | 0.0 | 4.27 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.08 Other | | 0.1392 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14409 ave 14409 max 14409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14409 Ave neighs/atom = 124.216 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 : 524778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524778 -389.32805 -389.32805 -229.66044 -289.8422 -70.149782 -328.98934 -389.32805 0 524800 -389.3296 -389.3296 -32.90271 -23.085718 -40.570279 -35.052133 -389.3296 0 524900 -389.33034 -389.33034 -0.19647865 -2.4503422 1.4108976 0.4500086 -389.33034 0 525000 -389.33034 -389.33034 0.28269206 0.40666161 0.025153313 0.41626127 -389.33034 0 525100 -389.33034 -389.33034 0.15491256 0.080273436 0.26089156 0.12357268 -389.33034 0 525200 -389.33034 -389.33034 0.0855162 -0.11805629 0.10145464 0.27315025 -389.33034 0 525300 -389.33034 -389.33034 0.0046507218 0.049532006 -0.0048680226 -0.030711818 -389.33034 0 525348 -389.33034 -389.33034 0.0030538856 0.0031371696 0.0026648508 0.0033596363 -389.33034 0 Loop time of 0.409361 on 1 procs for 570 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 = -389.32804739 -389.330341135 -389.330341135 Force two-norm initial, final = 0.544199 6.44921e-06 Force max component initial, final = 0.398785 4.07319e-06 Final line search alpha, max atom move = 1 4.07319e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3417 | 0.3417 | 0.3417 | 0.0 | 83.47 Neigh | 0.019349 | 0.019349 | 0.019349 | 0.0 | 4.73 Comm | 0.012155 | 0.012155 | 0.012155 | 0.0 | 2.97 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.11 Other | | 0.03558 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525348 -389.34592 -389.34592 -184.11612 -178.37862 -61.18391 -312.78583 -389.34592 0 525400 -389.34766 -389.34766 -30.277197 -55.805721 -16.783341 -18.24253 -389.34766 0 525500 -389.34793 -389.34793 -2.6391553 -2.5894866 -1.9110805 -3.4168989 -389.34793 0 525600 -389.34793 -389.34793 -0.047583688 -0.33678978 0.29585344 -0.10181472 -389.34793 0 525700 -389.34793 -389.34793 -1.1837483 -1.5700559 -0.73816266 -1.2430264 -389.34793 0 525800 -389.34793 -389.34793 0.076562058 0.18170367 0.078767996 -0.03078549 -389.34793 0 525873 -389.34793 -389.34793 -0.0047698046 -0.0023809403 -0.0089600257 -0.0029684478 -389.34793 0 Loop time of 0.595611 on 1 procs for 525 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 = -389.345921069 -389.347932006 -389.347932006 Force two-norm initial, final = 0.44969 1.32633e-05 Force max component initial, final = 0.37891 1.08467e-05 Final line search alpha, max atom move = 1 1.08467e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46458 | 0.46458 | 0.46458 | 0.0 | 78.00 Neigh | 0.046329 | 0.046329 | 0.046329 | 0.0 | 7.78 Comm | 0.049537 | 0.049537 | 0.049537 | 0.0 | 8.32 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.08 Other | | 0.03458 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 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 : 525873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525873 -389.36459 -389.36459 -149.87415 -101.8728 -49.035263 -298.71438 -389.36459 0 525900 -389.36573 -389.36573 -89.719046 -110.49315 -56.9204 -101.74359 -389.36573 0 526000 -389.36631 -389.36631 1.7059506 1.9003821 3.3069913 -0.089521595 -389.36631 0 526100 -389.36631 -389.36631 0.63926925 1.6871683 0.5088937 -0.27825423 -389.36631 0 526200 -389.36631 -389.36631 1.0367038 1.5766073 0.38751888 1.1459851 -389.36631 0 526300 -389.36631 -389.36631 0.0011152537 0.0098989277 0.00048679019 -0.0070399568 -389.36631 0 526400 -389.36631 -389.36631 -4.8081382e-05 5.5724956e-05 0.00016573932 -0.00036570842 -389.36631 0 526470 -389.36631 -389.36631 8.8169402e-07 8.0176659e-06 3.7603964e-05 -4.2976548e-05 -389.36631 0 Loop time of 0.587038 on 1 procs for 597 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364592169 -389.366313322 -389.366313322 Force two-norm initial, final = 0.395327 7.09065e-08 Force max component initial, final = 0.361683 5.20489e-08 Final line search alpha, max atom move = 1 5.20489e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37863 | 0.37863 | 0.37863 | 0.0 | 64.50 Neigh | 0.045986 | 0.045986 | 0.045986 | 0.0 | 7.83 Comm | 0.030512 | 0.030512 | 0.030512 | 0.0 | 5.20 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.09 Other | | 0.1313 | | | 22.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526470 -389.38096 -389.38096 -133.132 -65.013151 -39.567449 -294.81539 -389.38096 0 526500 -389.38233 -389.38233 19.790731 20.076574 20.282139 19.01348 -389.38233 0 526600 -389.38258 -389.38258 -0.57639448 4.9568723 -0.85028297 -5.8357728 -389.38258 0 526700 -389.3826 -389.3826 1.2451057 0.99579059 1.6556591 1.0838673 -389.3826 0 526800 -389.3826 -389.3826 0.20921284 -0.23740611 0.23432329 0.63072132 -389.3826 0 526900 -389.3826 -389.3826 -0.0066668192 -0.0068389448 -0.0075951198 -0.0055663931 -389.3826 0 527000 -389.3826 -389.3826 -1.7558662e-05 1.6918503e-05 0.00027098084 -0.00034057533 -389.3826 0 527069 -389.3826 -389.3826 2.6556757e-05 0.00010849922 2.8116654e-05 -5.6945598e-05 -389.3826 0 Loop time of 0.829329 on 1 procs for 599 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 = -389.380960451 -389.382595436 -389.382595436 Force two-norm initial, final = 0.378323 1.53762e-07 Force max component initial, final = 0.356825 1.3126e-07 Final line search alpha, max atom move = 1 1.3126e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65245 | 0.65245 | 0.65245 | 0.0 | 78.67 Neigh | 0.080868 | 0.080868 | 0.080868 | 0.0 | 9.75 Comm | 0.027811 | 0.027811 | 0.027811 | 0.0 | 3.35 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.07 Other | | 0.06749 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 527069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527069 -389.39373 -389.39373 -161.94961 -116.22413 -56.023766 -313.60094 -389.39373 0 527100 -389.39547 -389.39547 6.9690158 3.1875438 9.5376474 8.1818563 -389.39547 0 527200 -389.39567 -389.39567 1.3858087 2.439538 0.65097089 1.0669173 -389.39567 0 527300 -389.39568 -389.39568 0.60834025 1.5526991 -0.42742996 0.69975166 -389.39568 0 527400 -389.39568 -389.39568 0.43462286 0.66107405 0.22710502 0.4156895 -389.39568 0 527500 -389.39568 -389.39568 -0.1381749 -0.25710131 -0.062242144 -0.095181242 -389.39568 0 527600 -389.39568 -389.39568 0.0077481006 0.18445398 0.010177621 -0.1713873 -389.39568 0 527700 -389.39568 -389.39568 0.013748975 -0.068763643 0.027109679 0.08290089 -389.39568 0 527800 -389.39568 -389.39568 0.0041602647 0.15117198 0.32636557 -0.46505675 -389.39568 0 527848 -389.39568 -389.39568 -0.023292322 -0.042596276 -0.018791464 -0.0084892254 -389.39568 0 Loop time of 1.07079 on 1 procs for 779 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 = -389.393733456 -389.395676108 -389.395676108 Force two-norm initial, final = 0.421564 5.76693e-05 Force max component initial, final = 0.37944 5.15172e-05 Final line search alpha, max atom move = 1 5.15172e-05 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89747 | 0.89747 | 0.89747 | 0.0 | 83.81 Neigh | 0.068431 | 0.068431 | 0.068431 | 0.0 | 6.39 Comm | 0.018569 | 0.018569 | 0.018569 | 0.0 | 1.73 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.07 Other | | 0.08543 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 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 : 527848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527848 -389.40654 -389.40654 -241.99979 -248.28568 -103.0876 -374.62609 -389.40654 0 527900 -389.40938 -389.40938 -13.74844 -19.759801 -3.6865152 -17.799005 -389.40938 0 528000 -389.40961 -389.40961 1.9427707 0.13468885 3.6217506 2.0718728 -389.40961 0 528100 -389.40961 -389.40961 -0.80356266 -0.69082532 -0.67821544 -1.0416472 -389.40961 0 528200 -389.40961 -389.40961 0.0238737 0.026058326 0.013030806 0.032531967 -389.40961 0 528300 -389.40961 -389.40961 0.0014062185 0.0029107082 0.00054397834 0.00076396908 -389.40961 0 528400 -389.40961 -389.40961 1.2358492e-06 -1.8695314e-05 1.1069147e-05 1.1333715e-05 -389.40961 0 528439 -389.40961 -389.40961 -4.8424466e-07 -3.7806504e-07 -7.7570477e-07 -2.9896418e-07 -389.40961 0 Loop time of 0.811582 on 1 procs for 591 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 = -389.406544928 -389.409608649 -389.409608649 Force two-norm initial, final = 0.570141 3.10653e-09 Force max component initial, final = 0.45311 9.37533e-10 Final line search alpha, max atom move = 1 9.37533e-10 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6612 | 0.6612 | 0.6612 | 0.0 | 81.47 Neigh | 0.078636 | 0.078636 | 0.078636 | 0.0 | 9.69 Comm | 0.014745 | 0.014745 | 0.014745 | 0.0 | 1.82 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.06 Other | | 0.05637 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 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 : 528439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528439 -389.42477 -389.42477 -326.32382 -267.52451 -111.33242 -600.11452 -389.42477 0 528500 -389.43127 -389.43127 18.766228 67.292581 13.068913 -24.062811 -389.43127 0 528600 -389.43239 -389.43239 -1.042882 1.6812459 -2.2875988 -2.5222929 -389.43239 0 528700 -389.43241 -389.43241 -0.08685821 -1.2557557 -0.049205272 1.0443863 -389.43241 0 528800 -389.43242 -389.43242 -0.47795298 -0.46520831 -0.46869652 -0.49995409 -389.43242 0 528900 -389.43242 -389.43242 -0.002080479 -0.00064255405 -0.0023551296 -0.0032437533 -389.43242 0 528933 -389.43242 -389.43242 0.00059821921 0.00052796954 0.0005329806 0.00073370749 -389.43242 0 Loop time of 0.727032 on 1 procs for 494 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 = -389.424770635 -389.432415369 -389.432415369 Force two-norm initial, final = 0.817949 1.37651e-06 Force max component initial, final = 0.725437 8.87399e-07 Final line search alpha, max atom move = 1 8.87399e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53636 | 0.53636 | 0.53636 | 0.0 | 73.77 Neigh | 0.12482 | 0.12482 | 0.12482 | 0.0 | 17.17 Comm | 0.030185 | 0.030185 | 0.030185 | 0.0 | 4.15 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.06 Other | | 0.03512 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14569 ave 14569 max 14569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14569 Ave neighs/atom = 125.595 Neighbor list builds = 132 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 : 528933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528933 -389.45939 -389.45939 -338.65456 -199.30487 -129.71462 -686.94421 -389.45939 0 529000 -389.46578 -389.46578 -55.532387 -55.834004 -192.68574 81.922579 -389.46578 0 529100 -389.46652 -389.46652 -81.536321 -79.804293 -80.978751 -83.825918 -389.46652 0 529200 -389.46655 -389.46655 1.5998536 2.6036062 -0.21816353 2.4141182 -389.46655 0 529300 -389.46655 -389.46655 -0.034788802 -0.12794408 0.018673437 0.0049042386 -389.46655 0 529400 -389.46655 -389.46655 -0.0031095323 0.0042232335 0.0076247713 -0.021176602 -389.46655 0 529500 -389.46655 -389.46655 -0.0020806557 -0.0022138023 -0.0021807814 -0.0018473835 -389.46655 0 Loop time of 0.773916 on 1 procs for 567 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 = -389.459391183 -389.466546667 -389.466546667 Force two-norm initial, final = 0.891426 4.37161e-06 Force max component initial, final = 0.82959 2.67081e-06 Final line search alpha, max atom move = 1 2.67081e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64069 | 0.64069 | 0.64069 | 0.0 | 82.79 Neigh | 0.069049 | 0.069049 | 0.069049 | 0.0 | 8.92 Comm | 0.014139 | 0.014139 | 0.014139 | 0.0 | 1.83 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.06 Other | | 0.04947 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 Neighbor list builds = 111 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 : 529500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529500 -389.49685 -389.49685 -277.15275 -141.04075 -137.55982 -552.85766 -389.49685 0 529600 -389.50077 -389.50077 -6.988378 -5.5512589 9.720125 -25.134 -389.50077 0 529700 -389.50096 -389.50096 -0.44858858 -1.201902 0.36947074 -0.51333445 -389.50096 0 529800 -389.50096 -389.50096 -0.1433868 -0.23645539 0.61202137 -0.80572639 -389.50096 0 529900 -389.50096 -389.50096 -0.32395297 -0.43599888 -0.32391725 -0.21194279 -389.50096 0 530000 -389.50096 -389.50096 -0.081297282 -0.043277636 -0.107937 -0.092677213 -389.50096 0 530100 -389.50096 -389.50096 -0.23657073 -0.17337176 -0.16270232 -0.3736381 -389.50096 0 530200 -389.50096 -389.50096 -0.10407611 -0.17675795 -0.11420079 -0.02126958 -389.50096 0 530251 -389.50096 -389.50096 0.00088934587 0.0011824987 0.0013595162 0.00012602275 -389.50096 0 Loop time of 1.00701 on 1 procs for 751 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.496850076 -389.500957569 -389.500957569 Force two-norm initial, final = 0.721531 4.87406e-06 Force max component initial, final = 0.66714 1.6396e-06 Final line search alpha, max atom move = 1 1.6396e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7795 | 0.7795 | 0.7795 | 0.0 | 77.41 Neigh | 0.068368 | 0.068368 | 0.068368 | 0.0 | 6.79 Comm | 0.017494 | 0.017494 | 0.017494 | 0.0 | 1.74 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.07 Other | | 0.1408 | | | 13.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 530251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530251 -389.52707 -389.52707 -279.3054 -202.35411 -194.9788 -440.58329 -389.52707 0 530300 -389.52952 -389.52952 27.594882 16.284857 37.044411 29.455378 -389.52952 0 530400 -389.52966 -389.52966 8.6231298 10.325854 3.9106174 11.632918 -389.52966 0 530500 -389.52966 -389.52966 1.1045389 0.79973455 2.2240734 0.28980891 -389.52966 0 530600 -389.52966 -389.52966 1.1378108 0.073069511 1.0605642 2.2797987 -389.52966 0 530700 -389.52967 -389.52967 0.99507455 0.60637779 1.1021541 1.2766917 -389.52967 0 530800 -389.52967 -389.52967 1.2784359 0.98045742 1.0397362 1.815114 -389.52967 0 530900 -389.52967 -389.52967 -0.52269951 -0.47693442 -0.68633404 -0.40483008 -389.52967 0 531000 -389.52967 -389.52967 0.10115405 -0.086414057 0.17237045 0.21750575 -389.52967 0 531062 -389.52967 -389.52967 0.015168639 0.0023984148 0.026500225 0.016607277 -389.52967 0 Loop time of 0.94691 on 1 procs for 811 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.527067105 -389.529667937 -389.529667937 Force two-norm initial, final = 0.641694 4.8556e-05 Force max component initial, final = 0.531376 3.19482e-05 Final line search alpha, max atom move = 1 3.19482e-05 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78123 | 0.78123 | 0.78123 | 0.0 | 82.50 Neigh | 0.038275 | 0.038275 | 0.038275 | 0.0 | 4.04 Comm | 0.03158 | 0.03158 | 0.03158 | 0.0 | 3.34 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.08 Other | | 0.09488 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 531062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531062 -389.54808 -389.54808 -219.12087 -188.39163 -180.353 -288.61799 -389.54808 0 531100 -389.54905 -389.54905 18.995792 2.8013132 11.282136 42.903927 -389.54905 0 531200 -389.54916 -389.54916 -1.0968759 2.2211723 -5.4426459 -0.069153986 -389.54916 0 531300 -389.54916 -389.54916 -0.025556977 0.3542243 -0.049337226 -0.381558 -389.54916 0 531400 -389.54916 -389.54916 0.026948583 0.2011354 0.11149412 -0.23178377 -389.54916 0 531500 -389.54916 -389.54916 -0.020329429 -0.018414945 -0.033744909 -0.0088284342 -389.54916 0 531537 -389.54916 -389.54916 -0.022412353 -0.026101601 -0.027390113 -0.013745344 -389.54916 0 Loop time of 0.440535 on 1 procs for 475 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 = -389.548084508 -389.549163107 -389.549163107 Force two-norm initial, final = 0.476052 4.89409e-05 Force max component initial, final = 0.347934 3.3011e-05 Final line search alpha, max atom move = 1 3.3011e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36007 | 0.36007 | 0.36007 | 0.0 | 81.73 Neigh | 0.023786 | 0.023786 | 0.023786 | 0.0 | 5.40 Comm | 0.014511 | 0.014511 | 0.014511 | 0.0 | 3.29 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.12 Other | | 0.04155 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 53 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531537 -389.55543 -389.55543 -121.13997 -127.63046 -121.78799 -114.00145 -389.55543 0 531600 -389.55558 -389.55558 0.36830101 1.6771823 -1.6703814 1.0981021 -389.55558 0 531700 -389.55558 -389.55558 0.012018618 0.0534212 -0.011819599 -0.0055457464 -389.55558 0 531800 -389.55558 -389.55558 0.11027353 0.14752905 0.087072458 0.096219071 -389.55558 0 531900 -389.55558 -389.55558 -4.8316401e-05 -0.0030470488 0.0017909069 0.0011111927 -389.55558 0 532000 -389.55558 -389.55558 -4.5623036e-07 4.1396838e-05 -2.9952168e-05 -1.2813361e-05 -389.55558 0 532066 -389.55558 -389.55558 1.1283501e-06 1.1310001e-06 1.0660228e-06 1.1880273e-06 -389.55558 0 Loop time of 0.565359 on 1 procs for 529 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.555431913 -389.555583549 -389.555583549 Force two-norm initial, final = 0.254928 2.82715e-09 Force max component initial, final = 0.153811 1.43155e-09 Final line search alpha, max atom move = 1 1.43155e-09 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45706 | 0.45706 | 0.45706 | 0.0 | 80.84 Neigh | 0.021868 | 0.021868 | 0.021868 | 0.0 | 3.87 Comm | 0.020567 | 0.020567 | 0.020567 | 0.0 | 3.64 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.09 Other | | 0.06526 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 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 : 532066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532066 -389.54781 -389.54781 -26.929016 -64.023647 -65.46887 48.70547 -389.54781 0 532100 -389.54786 -389.54786 -0.4579936 -0.0098761071 -1.3238256 -0.040279062 -389.54786 0 532200 -389.54786 -389.54786 0.052792817 0.17927403 -0.026563652 0.005668067 -389.54786 0 532300 -389.54786 -389.54786 -0.023756885 0.012524388 -0.043262274 -0.040532768 -389.54786 0 532400 -389.54786 -389.54786 -0.0090540798 0.00099645688 -0.013325874 -0.014832822 -389.54786 0 532500 -389.54786 -389.54786 -3.1096955e-06 4.6711869e-05 -6.0700022e-05 4.6590668e-06 -389.54786 0 532600 -389.54786 -389.54786 6.2640195e-09 -8.9779931e-08 9.7392131e-08 1.1179858e-08 -389.54786 0 532618 -389.54786 -389.54786 1.4621696e-07 1.222928e-07 1.3944187e-07 1.769162e-07 -389.54786 0 Loop time of 0.387404 on 1 procs for 552 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 = -389.547812202 -389.547863885 -389.547863885 Force two-norm initial, final = 0.126563 5.00119e-10 Force max component initial, final = 0.078885 2.13141e-10 Final line search alpha, max atom move = 1 2.13141e-10 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32727 | 0.32727 | 0.32727 | 0.0 | 84.48 Neigh | 0.002964 | 0.002964 | 0.002964 | 0.0 | 0.77 Comm | 0.012983 | 0.012983 | 0.012983 | 0.0 | 3.35 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.03 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.15 Other | | 0.04348 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 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 : 532618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532618 -389.52761 -389.52761 55.706218 5.1807326 -21.290084 183.228 -389.52761 0 532700 -389.52808 -389.52808 -0.011111367 -0.7109961 1.2211361 -0.54347412 -389.52808 0 532800 -389.52809 -389.52809 0.26009916 0.39240264 0.13117436 0.2567205 -389.52809 0 532900 -389.52809 -389.52809 0.20300938 0.28940064 0.030686982 0.28894051 -389.52809 0 533000 -389.52809 -389.52809 0.3180416 0.55846573 0.037908938 0.35775013 -389.52809 0 533100 -389.52809 -389.52809 0.020926971 0.038359934 0.055701949 -0.031280969 -389.52809 0 533200 -389.52809 -389.52809 0.007509943 0.0069618738 0.023340113 -0.0077721577 -389.52809 0 533300 -389.52809 -389.52809 0.030753344 0.046223658 0.024108065 0.021928308 -389.52809 0 533400 -389.52809 -389.52809 4.4097676e-05 4.3843131e-05 3.4845348e-05 5.3604547e-05 -389.52809 0 533414 -389.52809 -389.52809 0.0002963629 0.00028775745 0.0003160675 0.00028526375 -389.52809 0 Loop time of 0.559256 on 1 procs for 796 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 = -389.527613761 -389.528087098 -389.528087098 Force two-norm initial, final = 0.230546 6.20145e-07 Force max component initial, final = 0.22077 3.80895e-07 Final line search alpha, max atom move = 1 3.80895e-07 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46473 | 0.46473 | 0.46473 | 0.0 | 83.10 Neigh | 0.012825 | 0.012825 | 0.012825 | 0.0 | 2.29 Comm | 0.01889 | 0.01889 | 0.01889 | 0.0 | 3.38 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.03 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.13 Other | | 0.06193 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14621 ave 14621 max 14621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14621 Ave neighs/atom = 126.043 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 : 533414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533414 -389.49949 -389.49949 130.06873 95.838091 11.657509 282.7106 -389.49949 0 533500 -389.50055 -389.50055 -4.0900236 -8.4068104 1.1660467 -5.0293071 -389.50055 0 533600 -389.50056 -389.50056 0.43179278 0.1649618 1.0935851 0.036831399 -389.50056 0 533700 -389.50056 -389.50056 0.33713873 0.38644382 0.61616833 0.0088040554 -389.50056 0 533800 -389.50056 -389.50056 -0.006105162 0.007167192 0.0095546391 -0.035037317 -389.50056 0 533900 -389.50056 -389.50056 0.028682188 0.0030866177 0.019657432 0.063302514 -389.50056 0 534000 -389.50056 -389.50056 1.4966483e-05 3.7574958e-05 1.4906879e-05 -7.5823862e-06 -389.50056 0 534100 -389.50056 -389.50056 -4.5321213e-07 -4.372381e-07 -3.3761711e-07 -5.8478117e-07 -389.50056 0 534200 -389.50056 -389.50056 1.338026e-08 6.3253826e-08 -3.6694105e-08 1.3581058e-08 -389.50056 0 534221 -389.50056 -389.50056 -2.3636042e-08 -3.2470053e-08 -1.9797483e-08 -1.8640591e-08 -389.50056 0 Loop time of 0.664664 on 1 procs for 807 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.499485773 -389.500563956 -389.500563956 Force two-norm initial, final = 0.37118 5.13537e-11 Force max component initial, final = 0.340667 3.91334e-11 Final line search alpha, max atom move = 1 3.91334e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5546 | 0.5546 | 0.5546 | 0.0 | 83.44 Neigh | 0.018261 | 0.018261 | 0.018261 | 0.0 | 2.75 Comm | 0.019628 | 0.019628 | 0.019628 | 0.0 | 2.95 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.12 Other | | 0.07123 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 52 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534221 -389.46942 -389.46942 207.45945 226.01116 38.648508 357.7187 -389.46942 0 534300 -389.47106 -389.47106 -0.55610949 12.151266 -2.1586595 -11.660935 -389.47106 0 534400 -389.47116 -389.47116 0.077821496 0.61629414 -1.0808558 0.69802616 -389.47116 0 534500 -389.47116 -389.47116 -0.23990966 -0.26221921 -0.22336286 -0.2341469 -389.47116 0 534585 -389.47116 -389.47116 -1.8849923e-05 -3.2831102e-05 7.0328337e-06 -3.0751501e-05 -389.47116 0 Loop time of 0.539419 on 1 procs for 364 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 = -389.469419315 -389.471158185 -389.471158185 Force two-norm initial, final = 0.523876 7.72149e-07 Force max component initial, final = 0.43114 1.93244e-07 Final line search alpha, max atom move = 1 1.93244e-07 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42128 | 0.42128 | 0.42128 | 0.0 | 78.10 Neigh | 0.031276 | 0.031276 | 0.031276 | 0.0 | 5.80 Comm | 0.0099225 | 0.0099225 | 0.0099225 | 0.0 | 1.84 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.08 Other | | 0.07642 | | | 14.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 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 : 534585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534585 -389.44428 -389.44428 285.76595 378.33778 60.012426 418.94765 -389.44428 0 534600 -389.44602 -389.44602 -13.05048 -22.089191 -20.628743 3.5664934 -389.44602 0 534700 -389.4467 -389.4467 3.6900237 4.5898411 4.4074795 2.0727504 -389.4467 0 534800 -389.44671 -389.44671 1.248616 1.3332389 1.6910936 0.72151556 -389.44671 0 534900 -389.44671 -389.44671 0.073081731 0.030417076 0.13323243 0.055595682 -389.44671 0 534937 -389.44671 -389.44671 -0.0021648866 0.015082264 -0.0044321162 -0.017144808 -389.44671 0 Loop time of 0.638708 on 1 procs for 352 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 = -389.444276927 -389.446708186 -389.446708186 Force two-norm initial, final = 0.695122 3.04084e-05 Force max component initial, final = 0.505108 2.0672e-05 Final line search alpha, max atom move = 1 2.0672e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49716 | 0.49716 | 0.49716 | 0.0 | 77.84 Neigh | 0.081901 | 0.081901 | 0.081901 | 0.0 | 12.82 Comm | 0.028092 | 0.028092 | 0.028092 | 0.0 | 4.40 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.06 Other | | 0.0311 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 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 : 534937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534937 -389.42895 -389.42895 290.85181 384.69661 52.639514 435.21931 -389.42895 0 535000 -389.4313 -389.4313 -0.61141106 1.1532822 -4.3514827 1.3639673 -389.4313 0 535100 -389.43146 -389.43146 -0.37698736 1.0911759 -2.1123472 -0.1097908 -389.43146 0 535200 -389.43147 -389.43147 -0.66077037 -0.44996999 -0.47672961 -1.0556115 -389.43147 0 535300 -389.43147 -389.43147 0.10096247 0.092843794 0.074548138 0.13549549 -389.43147 0 535400 -389.43147 -389.43147 0.005686805 -0.10109074 -0.054098307 0.17224946 -389.43147 0 535500 -389.43147 -389.43147 0.0095666477 0.010429473 0.016448315 0.0018221547 -389.43147 0 535600 -389.43147 -389.43147 -0.0066354718 -0.0072349069 -0.0053675123 -0.0073039963 -389.43147 0 535700 -389.43147 -389.43147 1.7830921e-07 -6.8532829e-06 -1.0488162e-05 1.7876373e-05 -389.43147 0 535800 -389.43147 -389.43147 2.2644908e-08 1.1910374e-07 -1.1719984e-08 -3.9449035e-08 -389.43147 0 535897 -389.43147 -389.43147 2.1121633e-09 2.189266e-09 6.8992284e-11 4.0782316e-09 -389.43147 0 Loop time of 1.54334 on 1 procs for 960 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 = -389.42894574 -389.431466824 -389.431466824 Force two-norm initial, final = 0.712264 8.60976e-12 Force max component initial, final = 0.524985 4.91933e-12 Final line search alpha, max atom move = 1 4.91933e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2765 | 1.2765 | 1.2765 | 0.0 | 82.71 Neigh | 0.045807 | 0.045807 | 0.045807 | 0.0 | 2.97 Comm | 0.054993 | 0.054993 | 0.054993 | 0.0 | 3.56 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0012636 | 0.0012636 | 0.0012636 | 0.0 | 0.08 Other | | 0.1646 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14593 ave 14593 max 14593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14593 Ave neighs/atom = 125.802 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 : 535897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535897 -389.42166 -389.42166 270.48994 328.54004 39.074793 443.855 -389.42166 0 535900 -389.42184 -389.42184 74.198914 74.621296 76.039942 71.935504 -389.42184 0 536000 -389.42421 -389.42421 -10.922159 -17.446326 -10.866253 -4.453899 -389.42421 0 536100 -389.42426 -389.42426 -0.16108328 0.046600257 -0.26526965 -0.26458045 -389.42426 0 536200 -389.42426 -389.42426 -0.072235748 0.11629507 -0.6323993 0.29939698 -389.42426 0 536300 -389.42426 -389.42426 -0.19935255 -0.14093517 -0.21736836 -0.23975411 -389.42426 0 536400 -389.42426 -389.42426 -5.7423859e-05 0.00030575652 -0.00043885761 -3.9170486e-05 -389.42426 0 536425 -389.42426 -389.42426 0.00014311157 0.00063815348 -0.00024434909 3.5530329e-05 -389.42426 0 Loop time of 0.896004 on 1 procs for 528 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 = -389.421663821 -389.424261082 -389.424261082 Force two-norm initial, final = 0.674754 1.0128e-06 Force max component initial, final = 0.535688 7.70473e-07 Final line search alpha, max atom move = 1 7.70473e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7166 | 0.7166 | 0.7166 | 0.0 | 79.98 Neigh | 0.058804 | 0.058804 | 0.058804 | 0.0 | 6.56 Comm | 0.028516 | 0.028516 | 0.028516 | 0.0 | 3.18 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.07 Other | | 0.09138 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14577 ave 14577 max 14577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14577 Ave neighs/atom = 125.664 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 : 536425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536425 -389.42208 -389.42208 229.64717 209.77708 40.360625 438.8038 -389.42208 0 536500 -389.42435 -389.42435 -10.593487 -8.8694561 -10.178347 -12.732657 -389.42435 0 536600 -389.42453 -389.42453 -4.0693301 -7.197521 -2.5187647 -2.4917048 -389.42453 0 536700 -389.42453 -389.42453 -0.12939835 -0.06241161 -0.29977522 -0.026008228 -389.42453 0 536800 -389.42453 -389.42453 0.30042429 0.26902525 0.30652441 0.32572321 -389.42453 0 536900 -389.42453 -389.42453 0.0010215545 -0.0091748782 0.0067072204 0.0055323213 -389.42453 0 537000 -389.42453 -389.42453 7.2269543e-06 0.0015449561 -0.00040481321 -0.0011184621 -389.42453 0 537100 -389.42453 -389.42453 -6.1467568e-05 9.0645039e-05 -0.00025587426 -1.9173485e-05 -389.42453 0 537200 -389.42453 -389.42453 2.1448656e-09 6.4211473e-09 -3.2951043e-09 3.3085538e-09 -389.42453 0 537300 -389.42453 -389.42453 2.6994502e-09 5.751134e-09 1.0045167e-10 2.2467649e-09 -389.42453 0 537332 -389.42453 -389.42453 -5.538985e-09 -2.6239023e-09 -8.588377e-09 -5.4046757e-09 -389.42453 0 Loop time of 1.29343 on 1 procs for 907 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 = -389.422080951 -389.42453346 -389.42453346 Force two-norm initial, final = 0.593959 1.3524e-11 Force max component initial, final = 0.529902 1.03805e-11 Final line search alpha, max atom move = 1 1.03805e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.027 | 1.027 | 1.027 | 0.0 | 79.40 Neigh | 0.0675 | 0.0675 | 0.0675 | 0.0 | 5.22 Comm | 0.052922 | 0.052922 | 0.052922 | 0.0 | 4.09 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.013215 | 0.013215 | 0.013215 | 0.0 | 1.02 Other | | 0.1326 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 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 : 537332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537332 -389.42419 -389.42419 143.57819 35.561863 31.153943 364.01877 -389.42419 0 537400 -389.42553 -389.42553 6.4536285 4.3118078 3.248493 11.800585 -389.42553 0 537500 -389.42562 -389.42562 -0.51257068 -4.0272479 -3.6480818 6.1376177 -389.42562 0 537600 -389.42562 -389.42562 0.28871022 0.50772097 -0.18237301 0.54078268 -389.42562 0 537700 -389.42562 -389.42562 -0.0072769915 0.02154327 -0.022244355 -0.02112989 -389.42562 0 537800 -389.42563 -389.42563 0.0011014713 0.0010594387 -0.0080305653 0.01027554 -389.42563 0 537877 -389.42563 -389.42563 -0.0004743373 -0.0042874925 0.0020390673 0.00082541332 -389.42563 0 Loop time of 0.569381 on 1 procs for 545 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.424194394 -389.425625005 -389.425625005 Force two-norm initial, final = 0.446125 1.43088e-05 Force max component initial, final = 0.439842 5.18343e-06 Final line search alpha, max atom move = 1 5.18343e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44708 | 0.44708 | 0.44708 | 0.0 | 78.52 Neigh | 0.041677 | 0.041677 | 0.041677 | 0.0 | 7.32 Comm | 0.015388 | 0.015388 | 0.015388 | 0.0 | 2.70 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.09 Other | | 0.06463 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14487 ave 14487 max 14487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14487 Ave neighs/atom = 124.888 Neighbor list builds = 112 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 : 537877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537877 -389.42343 -389.42343 104.22533 31.358893 20.762225 260.55487 -389.42343 0 537900 -389.4239 -389.4239 -40.074104 -38.950954 -35.266454 -46.004904 -389.4239 0 538000 -389.42404 -389.42404 -1.4330483 -0.3905267 -2.7645482 -1.1440699 -389.42404 0 538100 -389.42404 -389.42404 -0.33057667 -0.46671943 -0.14812045 -0.37689014 -389.42404 0 538200 -389.42404 -389.42404 -0.43360436 0.031266452 -0.56936485 -0.76271467 -389.42404 0 538300 -389.42404 -389.42404 0.38625625 0.40700501 0.43523825 0.31652551 -389.42404 0 538400 -389.42404 -389.42404 -2.6646447e-05 0.00023719685 -0.00011732094 -0.00019981525 -389.42404 0 538500 -389.42404 -389.42404 -5.246763e-06 -5.613361e-06 -3.2154486e-06 -6.9114794e-06 -389.42404 0 538600 -389.42404 -389.42404 -1.9219787e-08 -2.6875192e-07 3.762718e-08 1.7346538e-07 -389.42404 0 538700 -389.42404 -389.42404 -3.8958031e-09 -2.1631595e-09 -3.0471378e-09 -6.477112e-09 -389.42404 0 538766 -389.42404 -389.42404 4.6713735e-09 6.2477408e-09 8.1272811e-09 -3.609013e-10 -389.42404 0 Loop time of 0.619382 on 1 procs for 889 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.423428958 -389.42403759 -389.42403759 Force two-norm initial, final = 0.31973 1.35794e-11 Force max component initial, final = 0.314946 9.82749e-12 Final line search alpha, max atom move = 1 9.82749e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5086 | 0.5086 | 0.5086 | 0.0 | 82.11 Neigh | 0.01992 | 0.01992 | 0.01992 | 0.0 | 3.22 Comm | 0.021593 | 0.021593 | 0.021593 | 0.0 | 3.49 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.04 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.14 Other | | 0.06817 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 538766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538766 -389.41833 -389.41833 89.196578 23.594143 21.149672 222.84592 -389.41833 0 538800 -389.41867 -389.41867 -5.1169851 -7.0251183 -4.9408799 -3.3849573 -389.41867 0 538900 -389.41877 -389.41877 -0.0037136504 -0.26493821 -0.22571847 0.47951572 -389.41877 0 539000 -389.41877 -389.41877 0.69421447 0.90622867 0.49692508 0.67948965 -389.41877 0 539100 -389.41877 -389.41877 0.39683594 0.10990568 0.73708625 0.34351587 -389.41877 0 539200 -389.41877 -389.41877 -0.00094150231 0.0080620441 -0.0047500122 -0.0061365388 -389.41877 0 539300 -389.41877 -389.41877 -0.00054878276 -0.002634383 -0.0058184001 0.0068064349 -389.41877 0 539397 -389.41877 -389.41877 1.4375598e-05 -3.1416385e-05 -7.7036597e-05 0.00015157978 -389.41877 0 Loop time of 0.439017 on 1 procs for 631 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 = -389.418330251 -389.418772934 -389.418772934 Force two-norm initial, final = 0.27325 2.11793e-07 Force max component initial, final = 0.26943 1.83229e-07 Final line search alpha, max atom move = 1 1.83229e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35553 | 0.35553 | 0.35553 | 0.0 | 80.98 Neigh | 0.019904 | 0.019904 | 0.019904 | 0.0 | 4.53 Comm | 0.015465 | 0.015465 | 0.015465 | 0.0 | 3.52 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.14 Other | | 0.04741 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 539397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539397 -389.41139 -389.41139 16.543971 -139.88325 22.10733 167.40783 -389.41139 0 539400 -389.41145 -389.41145 14.453543 -20.157584 -9.3091449 72.827357 -389.41145 0 539500 -389.41164 -389.41164 1.1694273 -1.7756808 4.0684007 1.2155621 -389.41164 0 539600 -389.41165 -389.41165 0.033134974 -0.012394139 0.0065040979 0.10529496 -389.41165 0 539700 -389.41165 -389.41165 0.080806424 0.16510678 0.061961527 0.015350968 -389.41165 0 539800 -389.41165 -389.41165 0.025104335 0.062522737 0.014759544 -0.001969275 -389.41165 0 539900 -389.41165 -389.41165 0.035367476 0.045637165 0.032554984 0.027910279 -389.41165 0 540000 -389.41165 -389.41165 8.8274736e-05 -0.00028543878 0.00020901275 0.00034125024 -389.41165 0 540009 -389.41165 -389.41165 -0.0032669824 -0.0044190515 -0.00028994872 -0.0050919471 -389.41165 0 Loop time of 0.649473 on 1 procs for 612 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 = -389.411393796 -389.411647435 -389.411647435 Force two-norm initial, final = 0.26636 8.20952e-06 Force max component initial, final = 0.202448 6.15608e-06 Final line search alpha, max atom move = 1 6.15608e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52479 | 0.52479 | 0.52479 | 0.0 | 80.80 Neigh | 0.013546 | 0.013546 | 0.013546 | 0.0 | 2.09 Comm | 0.028394 | 0.028394 | 0.028394 | 0.0 | 4.37 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.10 Other | | 0.08197 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 540009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540009 -389.40717 -389.40717 -65.81523 -274.07999 23.542316 53.09198 -389.40717 0 540100 -389.40738 -389.40738 0.075977414 0.078961773 0.075071311 0.073899158 -389.40738 0 540200 -389.40738 -389.40738 0.031030868 0.034506747 0.028960408 0.02962545 -389.40738 0 540237 -389.40738 -389.40738 -0.00012018682 -0.00079310915 -0.0008822909 0.0013148396 -389.40738 0 Loop time of 0.306738 on 1 procs for 228 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.40716805 -389.407383375 -389.407383375 Force two-norm initial, final = 0.341014 2.94442e-06 Force max component initial, final = 0.331477 1.58977e-06 Final line search alpha, max atom move = 1 1.58977e-06 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26328 | 0.26328 | 0.26328 | 0.0 | 85.83 Neigh | 0.0059128 | 0.0059128 | 0.0059128 | 0.0 | 1.93 Comm | 0.0057044 | 0.0057044 | 0.0057044 | 0.0 | 1.86 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.07 Other | | 0.03158 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 540237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540237 -389.40663 -389.40663 -121.41903 -311.18024 19.467046 -72.543892 -389.40663 0 540300 -389.40706 -389.40706 -0.49491885 -4.6960205 -0.50048803 3.711752 -389.40706 0 540400 -389.40707 -389.40707 -0.43691091 -0.48873825 -0.062299663 -0.75969482 -389.40707 0 540500 -389.40707 -389.40707 -0.032235214 -0.00027743646 -0.087384575 -0.0090436301 -389.40707 0 540600 -389.40707 -389.40707 -0.015129193 0.081180596 -0.039187993 -0.087380182 -389.40707 0 540700 -389.40707 -389.40707 -0.00012547183 -0.00049964527 -0.00088995318 0.001013183 -389.40707 0 540713 -389.40707 -389.40707 -0.0005849544 -0.0050998761 -0.009255661 0.012600674 -389.40707 0 Loop time of 0.561258 on 1 procs for 476 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.406632279 -389.407068339 -389.407068339 Force two-norm initial, final = 0.390507 2.01033e-05 Force max component initial, final = 0.376311 1.52349e-05 Final line search alpha, max atom move = 1 1.52349e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46211 | 0.46211 | 0.46211 | 0.0 | 82.33 Neigh | 0.0038493 | 0.0038493 | 0.0038493 | 0.0 | 0.69 Comm | 0.043235 | 0.043235 | 0.043235 | 0.0 | 7.70 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.08 Other | | 0.05153 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 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 : 540713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540713 -389.41201 -389.41201 -191.11709 -389.39353 5.947417 -189.90516 -389.41201 0 540800 -389.41293 -389.41293 5.5677835 1.82414 10.621006 4.2582042 -389.41293 0 540900 -389.41293 -389.41293 0.15318535 0.14454989 0.16458626 0.15041989 -389.41293 0 541000 -389.41293 -389.41293 0.046561068 0.066199741 0.044088277 0.029395187 -389.41293 0 541100 -389.41293 -389.41293 0.013913559 0.012504067 0.015907643 0.013328968 -389.41293 0 541196 -389.41293 -389.41293 5.6006585e-05 1.2804511e-05 8.290107e-05 7.2314174e-05 -389.41293 0 Loop time of 0.448443 on 1 procs for 483 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.412005801 -389.41293405 -389.41293405 Force two-norm initial, final = 0.528411 1.34223e-07 Force max component initial, final = 0.470796 1.00175e-07 Final line search alpha, max atom move = 1 1.00175e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36513 | 0.36513 | 0.36513 | 0.0 | 81.42 Neigh | 0.016886 | 0.016886 | 0.016886 | 0.0 | 3.77 Comm | 0.012955 | 0.012955 | 0.012955 | 0.0 | 2.89 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.11 Other | | 0.05289 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 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 : 541196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541196 -389.42328 -389.42328 -146.25998 -279.39159 28.497025 -187.88538 -389.42328 0 541200 -389.42342 -389.42342 -244.53797 -186.44676 -298.0607 -249.10645 -389.42342 0 541300 -389.42401 -389.42401 1.9219595 1.4255357 4.4401112 -0.099768227 -389.42401 0 541400 -389.42401 -389.42401 -0.004384799 -0.11475171 0.0072060494 0.094391261 -389.42401 0 541500 -389.42401 -389.42401 0.0086788532 0.011419472 0.010307399 0.0043096886 -389.42401 0 541505 -389.42401 -389.42401 -0.00018721748 0.00078928579 -0.00039781192 -0.00095312632 -389.42401 0 Loop time of 0.240009 on 1 procs for 309 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.423282318 -389.424012545 -389.424012545 Force two-norm initial, final = 0.412952 3.54983e-06 Force max component initial, final = 0.337691 1.15191e-06 Final line search alpha, max atom move = 1 1.15191e-06 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18516 | 0.18516 | 0.18516 | 0.0 | 77.15 Neigh | 0.019834 | 0.019834 | 0.019834 | 0.0 | 8.26 Comm | 0.0090132 | 0.0090132 | 0.0090132 | 0.0 | 3.76 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.03 Modify | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.13 Other | | 0.0256 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 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 : 541505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541505 -389.43564 -389.43564 -67.19278 -138.40636 66.15491 -129.32689 -389.43564 0 541600 -389.43597 -389.43597 -1.0510435 0.012734729 -1.2826911 -1.8831741 -389.43597 0 541700 -389.43597 -389.43597 0.17161493 0.21218641 -0.090848349 0.39350672 -389.43597 0 541800 -389.43597 -389.43597 0.099694491 0.2404148 0.022580101 0.036088575 -389.43597 0 541900 -389.43597 -389.43597 0.036724735 0.020614167 0.047147473 0.042412564 -389.43597 0 542000 -389.43597 -389.43597 1.2768265e-06 2.6139784e-06 8.3272183e-06 -7.1107171e-06 -389.43597 0 542013 -389.43597 -389.43597 -0.00011734284 -0.00013597482 -0.00011816201 -9.7891689e-05 -389.43597 0 Loop time of 0.482089 on 1 procs for 508 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435636481 -389.435974778 -389.435974778 Force two-norm initial, final = 0.245934 2.5814e-07 Force max component initial, final = 0.167245 1.6431e-07 Final line search alpha, max atom move = 1 1.6431e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35633 | 0.35633 | 0.35633 | 0.0 | 73.91 Neigh | 0.030895 | 0.030895 | 0.030895 | 0.0 | 6.41 Comm | 0.040989 | 0.040989 | 0.040989 | 0.0 | 8.50 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.11 Other | | 0.05325 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14525 ave 14525 max 14525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14525 Ave neighs/atom = 125.216 Neighbor list builds = 43 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 : 542013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542013 -389.44531 -389.44531 10.03287 -27.481471 109.0105 -51.430419 -389.44531 0 542100 -389.44537 -389.44537 0.053871486 -0.078466593 0.05964436 0.18043669 -389.44537 0 542200 -389.44537 -389.44537 0.17491491 0.1179718 0.0076221959 0.39915072 -389.44537 0 542300 -389.44537 -389.44537 0.21754684 0.26092932 0.082742113 0.3089691 -389.44537 0 542400 -389.44537 -389.44537 -0.0013212919 -0.017251218 0.0034076503 0.0098796923 -389.44537 0 542500 -389.44537 -389.44537 -0.00023830136 -0.0002658536 -0.00031811961 -0.00013093088 -389.44537 0 542600 -389.44537 -389.44537 -1.6031593e-05 7.6793846e-06 -3.5295302e-05 -2.0478861e-05 -389.44537 0 542700 -389.44537 -389.44537 -1.7073598e-09 3.3617861e-07 -2.6820297e-07 -7.309772e-08 -389.44537 0 542763 -389.44537 -389.44537 1.312442e-08 1.8388939e-08 9.828226e-09 1.1156096e-08 -389.44537 0 Loop time of 0.788821 on 1 procs for 750 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 = -389.445306293 -389.44537236 -389.44537236 Force two-norm initial, final = 0.150318 6.89308e-11 Force max component initial, final = 0.131707 2.22188e-11 Final line search alpha, max atom move = 1 2.22188e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67145 | 0.67145 | 0.67145 | 0.0 | 85.12 Neigh | 0.0040872 | 0.0040872 | 0.0040872 | 0.0 | 0.52 Comm | 0.034594 | 0.034594 | 0.034594 | 0.0 | 4.39 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.10 Other | | 0.07778 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14525 ave 14525 max 14525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14525 Ave neighs/atom = 125.216 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 : 542763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542763 -389.45051 -389.45051 84.132795 60.493884 155.46962 36.434879 -389.45051 0 542800 -389.45054 -389.45054 0.063824118 -0.45257079 -0.28420298 0.92824612 -389.45054 0 542900 -389.45055 -389.45055 0.1774059 0.23001987 0.14887596 0.15332187 -389.45055 0 543000 -389.45055 -389.45055 -0.00019449729 -0.0001776879 -0.0002007518 -0.00020505217 -389.45055 0 543022 -389.45055 -389.45055 0.0005047282 0.00046493615 0.00054027571 0.00050897273 -389.45055 0 Loop time of 0.379255 on 1 procs for 259 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 = -389.450507007 -389.450545588 -389.450545588 Force two-norm initial, final = 0.206605 1.05879e-06 Force max component initial, final = 0.187838 6.52733e-07 Final line search alpha, max atom move = 1 6.52733e-07 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28706 | 0.28706 | 0.28706 | 0.0 | 75.69 Neigh | 0.0075445 | 0.0075445 | 0.0075445 | 0.0 | 1.99 Comm | 0.022373 | 0.022373 | 0.022373 | 0.0 | 5.90 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.07 Other | | 0.06196 | | | 16.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14549 ave 14549 max 14549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14549 Ave neighs/atom = 125.422 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 : 543022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543022 -389.4514 -389.4514 131.41875 119.72163 192.20211 82.332527 -389.4514 0 543100 -389.45165 -389.45165 2.6287612 2.5682537 3.2451926 2.0728373 -389.45165 0 543200 -389.45165 -389.45165 0.012041732 0.010827368 0.010562515 0.014735313 -389.45165 0 543300 -389.45165 -389.45165 2.1157125e-05 0.0020161226 -0.00029576739 -0.0016568839 -389.45165 0 543400 -389.45165 -389.45165 -0.0001468826 -0.001702191 0.0019512864 -0.00068974323 -389.45165 0 543500 -389.45165 -389.45165 -4.3746507e-07 -1.4392217e-06 -3.1532605e-06 3.280087e-06 -389.45165 0 543528 -389.45165 -389.45165 -5.4493373e-09 4.9805694e-08 -4.5212967e-09 -6.1632409e-08 -389.45165 0 Loop time of 0.705383 on 1 procs for 506 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 = -389.451404856 -389.451649899 -389.451649899 Force two-norm initial, final = 0.293373 1.82909e-10 Force max component initial, final = 0.232246 7.44874e-11 Final line search alpha, max atom move = 1 7.44874e-11 Iterations, force evaluations = 506 1011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59219 | 0.59219 | 0.59219 | 0.0 | 83.95 Neigh | 0.031958 | 0.031958 | 0.031958 | 0.0 | 4.53 Comm | 0.012329 | 0.012329 | 0.012329 | 0.0 | 1.75 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.07 Other | | 0.06828 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14549 ave 14549 max 14549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14549 Ave neighs/atom = 125.422 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 : 543528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543528 -389.44912 -389.44912 112.60953 113.25362 179.03633 45.538626 -389.44912 0 543600 -389.44945 -389.44945 -1.0638759 -1.6379718 -0.5016149 -1.0520408 -389.44945 0 543700 -389.44945 -389.44945 -0.016129786 -0.027862617 -0.035806514 0.015279772 -389.44945 0 543800 -389.44945 -389.44945 0.032284864 0.0247772 0.033234666 0.038842728 -389.44945 0 543900 -389.44945 -389.44945 0.0061954043 -0.013868941 0.017824459 0.014630695 -389.44945 0 543923 -389.44945 -389.44945 0.054781305 0.066512801 0.052171927 0.045659188 -389.44945 0 Loop time of 0.590586 on 1 procs for 395 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.449121066 -389.449450415 -389.449450415 Force two-norm initial, final = 0.266313 0.000116758 Force max component initial, final = 0.216384 8.04012e-05 Final line search alpha, max atom move = 1 8.04012e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43642 | 0.43642 | 0.43642 | 0.0 | 73.90 Neigh | 0.020523 | 0.020523 | 0.020523 | 0.0 | 3.47 Comm | 0.025352 | 0.025352 | 0.025352 | 0.0 | 4.29 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.07 Other | | 0.1078 | | | 18.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14525 ave 14525 max 14525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14525 Ave neighs/atom = 125.216 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 : 543923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543923 -389.44258 -389.44258 46.499079 45.985011 112.52247 -19.010248 -389.44258 0 544000 -389.44286 -389.44286 -0.060036375 0.14018348 -1.2236559 0.90336334 -389.44286 0 544100 -389.44286 -389.44286 -0.20034646 -0.16443087 -0.12846894 -0.30813956 -389.44286 0 544200 -389.44286 -389.44286 -0.03020129 0.063044744 -0.068422947 -0.085225667 -389.44286 0 544280 -389.44286 -389.44286 -0.010973185 -0.0043889263 -0.025488836 -0.0030417927 -389.44286 0 Loop time of 0.529489 on 1 procs for 357 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 = -389.442579855 -389.442857125 -389.442857125 Force two-norm initial, final = 0.15723 3.45362e-05 Force max component initial, final = 0.136022 3.08105e-05 Final line search alpha, max atom move = 1 3.08105e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44167 | 0.44167 | 0.44167 | 0.0 | 83.41 Neigh | 0.0087147 | 0.0087147 | 0.0087147 | 0.0 | 1.65 Comm | 0.0089238 | 0.0089238 | 0.0089238 | 0.0 | 1.69 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.08 Other | | 0.06973 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 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 : 544280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544280 -389.43104 -389.43104 50.329313 64.035245 97.961354 -11.00866 -389.43104 0 544300 -389.43148 -389.43148 -6.896821 -10.775075 2.0919648 -12.007353 -389.43148 0 544400 -389.43149 -389.43149 0.45636843 0.54071838 0.4559795 0.3724074 -389.43149 0 544500 -389.43149 -389.43149 -0.23529471 -0.22098166 -0.27915191 -0.20575055 -389.43149 0 544590 -389.43149 -389.43149 0.018181069 0.0096536715 0.027113087 0.017776449 -389.43149 0 Loop time of 0.41598 on 1 procs for 310 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 = -389.43103804 -389.431491911 -389.431491911 Force two-norm initial, final = 0.156843 5.23141e-05 Force max component initial, final = 0.11843 3.27787e-05 Final line search alpha, max atom move = 1 3.27787e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34219 | 0.34219 | 0.34219 | 0.0 | 82.26 Neigh | 0.01145 | 0.01145 | 0.01145 | 0.0 | 2.75 Comm | 0.024037 | 0.024037 | 0.024037 | 0.0 | 5.78 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.07 Other | | 0.03796 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 544590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544590 -389.41658 -389.41658 89.353431 126.1319 95.128258 46.800137 -389.41658 0 544600 -389.41726 -389.41726 64.961697 136.96449 80.894238 -22.973637 -389.41726 0 544700 -389.41738 -389.41738 -0.79628312 -0.57538717 0.47981278 -2.293275 -389.41738 0 544800 -389.41738 -389.41738 -0.6275143 -1.1637222 -0.86591568 0.14709499 -389.41738 0 544900 -389.41738 -389.41738 -0.5314684 -0.85136648 0.13723819 -0.8802769 -389.41738 0 545000 -389.41738 -389.41738 -0.059714078 -0.058458036 -0.065951242 -0.054732955 -389.41738 0 545100 -389.41738 -389.41738 0.0044853332 0.015473289 0.002180514 -0.0041978036 -389.41738 0 545200 -389.41738 -389.41738 -0.0092448936 -0.011338927 -0.0079531282 -0.0084426255 -389.41738 0 545300 -389.41738 -389.41738 5.2464903e-05 0.00031386106 0.00051148888 -0.00066795523 -389.41738 0 545400 -389.41738 -389.41738 8.2446677e-08 -1.1053141e-05 6.299397e-06 5.0010845e-06 -389.41738 0 545500 -389.41738 -389.41738 -7.0064175e-08 -1.0232096e-07 9.7420373e-08 -2.0529193e-07 -389.41738 0 545537 -389.41738 -389.41738 -1.707783e-07 -9.82876e-08 -2.5834346e-07 -1.5570384e-07 -389.41738 0 Loop time of 1.04919 on 1 procs for 947 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 = -389.416584564 -389.41737705 -389.41737705 Force two-norm initial, final = 0.216461 3.83879e-10 Force max component initial, final = 0.152504 3.1241e-10 Final line search alpha, max atom move = 1 3.1241e-10 Iterations, force evaluations = 947 1893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83094 | 0.83094 | 0.83094 | 0.0 | 79.20 Neigh | 0.04961 | 0.04961 | 0.04961 | 0.0 | 4.73 Comm | 0.050514 | 0.050514 | 0.050514 | 0.0 | 4.81 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.09 Other | | 0.117 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 545537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545537 -389.40207 -389.40207 133.79119 195.34598 94.724092 111.3035 -389.40207 0 545600 -389.40323 -389.40323 4.7014155 5.8597501 5.5371563 2.70734 -389.40323 0 545700 -389.40325 -389.40325 -0.10641939 0.024034505 -0.027829772 -0.3154629 -389.40325 0 545800 -389.40325 -389.40325 -0.1155214 -0.14964078 -0.15983609 -0.037087321 -389.40325 0 545900 -389.40325 -389.40325 0.010004964 -0.020357569 0.47616508 -0.42579262 -389.40325 0 546000 -389.40325 -389.40325 -0.00026805501 -0.0030898519 -0.0036162784 0.0059019652 -389.40325 0 546100 -389.40325 -389.40325 -3.7757641e-07 -2.6157343e-05 1.61165e-05 8.9081138e-06 -389.40325 0 546200 -389.40325 -389.40325 4.515426e-06 5.0904351e-06 3.4201773e-06 5.0356656e-06 -389.40325 0 546300 -389.40325 -389.40325 -1.8047946e-09 9.8553291e-09 -4.2805566e-09 -1.0989157e-08 -389.40325 0 546356 -389.40325 -389.40325 -3.0699924e-09 -7.3501331e-09 -5.8873628e-09 4.0275187e-09 -389.40325 0 Loop time of 0.769361 on 1 procs for 819 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 = -389.402073703 -389.403249535 -389.403249535 Force two-norm initial, final = 0.311168 1.25724e-11 Force max component initial, final = 0.236235 8.88972e-12 Final line search alpha, max atom move = 1 8.88972e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64105 | 0.64105 | 0.64105 | 0.0 | 83.32 Neigh | 0.018623 | 0.018623 | 0.018623 | 0.0 | 2.42 Comm | 0.034559 | 0.034559 | 0.034559 | 0.0 | 4.49 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.10 Other | | 0.07423 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 546356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546356 -389.38953 -389.38953 132.81899 184.7297 80.461236 133.26602 -389.38953 0 546400 -389.39061 -389.39061 -22.967127 -15.152942 -33.462239 -20.286199 -389.39061 0 546500 -389.39068 -389.39068 0.63457266 0.97081699 0.64485107 0.28804993 -389.39068 0 546600 -389.39068 -389.39068 0.27026326 0.47311697 0.21104825 0.12662457 -389.39068 0 546700 -389.39068 -389.39068 0.20682439 0.46298855 0.088269245 0.069215389 -389.39068 0 546800 -389.39068 -389.39068 -0.003107978 -0.038579756 -0.010574516 0.039830339 -389.39068 0 546900 -389.39068 -389.39068 0.003471725 0.019106887 -0.0015388745 -0.0071528379 -389.39068 0 546945 -389.39068 -389.39068 -0.022410161 -0.021472033 -0.024389163 -0.021369287 -389.39068 0 Loop time of 0.581683 on 1 procs for 589 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 = -389.389528784 -389.390677286 -389.390677286 Force two-norm initial, final = 0.308187 4.88773e-05 Force max component initial, final = 0.223459 2.95121e-05 Final line search alpha, max atom move = 1 2.95121e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47171 | 0.47171 | 0.47171 | 0.0 | 81.09 Neigh | 0.002306 | 0.002306 | 0.002306 | 0.0 | 0.40 Comm | 0.014784 | 0.014784 | 0.014784 | 0.0 | 2.54 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.03 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.11 Other | | 0.09206 | | | 15.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 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 : 546945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546945 -389.37594 -389.37594 60.044057 52.288519 29.379944 98.463707 -389.37594 0 547000 -389.37661 -389.37661 4.2398406 4.2942995 4.3639324 4.0612899 -389.37661 0 547100 -389.37663 -389.37663 -2.4506184 -3.9400266 -1.6397222 -1.7721065 -389.37663 0 547200 -389.37663 -389.37663 -0.0064011479 -0.24254704 -0.031849473 0.25519307 -389.37663 0 547300 -389.37663 -389.37663 -0.4389799 -0.45684911 -0.44409455 -0.41599602 -389.37663 0 547400 -389.37663 -389.37663 0.016031675 0.019963639 0.013367393 0.014763995 -389.37663 0 547481 -389.37663 -389.37663 -0.0010460185 -0.0008605653 -0.0012457437 -0.0010317466 -389.37663 0 Loop time of 0.398934 on 1 procs for 536 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 = -389.375935809 -389.376628505 -389.376628505 Force two-norm initial, final = 0.160339 2.25056e-06 Force max component initial, final = 0.119139 1.5076e-06 Final line search alpha, max atom move = 1 1.5076e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31857 | 0.31857 | 0.31857 | 0.0 | 79.86 Neigh | 0.022048 | 0.022048 | 0.022048 | 0.0 | 5.53 Comm | 0.014224 | 0.014224 | 0.014224 | 0.0 | 3.57 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.15 Other | | 0.04338 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547481 -389.37015 -389.37015 69.935983 15.855635 31.575076 162.37724 -389.37015 0 547500 -389.37039 -389.37039 39.280094 48.024873 48.888447 20.926963 -389.37039 0 547600 -389.37052 -389.37052 -1.481437 -0.60340088 -1.4188899 -2.4220203 -389.37052 0 547700 -389.37052 -389.37052 0.0021562625 -0.018352506 0.011630313 0.013190981 -389.37052 0 547765 -389.37052 -389.37052 0.02699467 0.028542493 0.019759587 0.032681931 -389.37052 0 Loop time of 0.223417 on 1 procs for 284 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 = -389.370148551 -389.370520719 -389.370520719 Force two-norm initial, final = 0.204052 6.04361e-05 Force max component initial, final = 0.196502 3.95442e-05 Final line search alpha, max atom move = 1 3.95442e-05 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16814 | 0.16814 | 0.16814 | 0.0 | 75.26 Neigh | 0.022553 | 0.022553 | 0.022553 | 0.0 | 10.09 Comm | 0.0084438 | 0.0084438 | 0.0084438 | 0.0 | 3.78 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.12 Other | | 0.02396 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 547765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547765 -389.35272 -389.35272 58.272442 55.219831 28.989071 90.608424 -389.35272 0 547800 -389.35333 -389.35333 -6.9542721 -13.532988 -14.133975 6.8041473 -389.35333 0 547900 -389.35336 -389.35336 0.079345269 -1.1533994 0.50942738 0.88200778 -389.35336 0 548000 -389.35336 -389.35336 0.022040701 0.023215748 0.021367311 0.021539045 -389.35336 0 548100 -389.35336 -389.35336 3.5593011e-06 -4.4668211e-05 2.6672156e-05 2.8673959e-05 -389.35336 0 548200 -389.35336 -389.35336 4.5516955e-09 2.444012e-08 -1.99997e-08 9.2146669e-09 -389.35336 0 548272 -389.35336 -389.35336 -7.1124068e-08 -6.9727073e-08 -4.9320119e-08 -9.432501e-08 -389.35336 0 Loop time of 0.542717 on 1 procs for 507 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 = -389.35272258 -389.353363203 -389.353363203 Force two-norm initial, final = 0.152575 1.55759e-10 Force max component initial, final = 0.10967 1.14163e-10 Final line search alpha, max atom move = 1 1.14163e-10 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44498 | 0.44498 | 0.44498 | 0.0 | 81.99 Neigh | 0.015397 | 0.015397 | 0.015397 | 0.0 | 2.84 Comm | 0.027183 | 0.027183 | 0.027183 | 0.0 | 5.01 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.09 Other | | 0.05455 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 548272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548272 -389.3343 -389.3343 83.196811 106.41643 36.913238 106.26077 -389.3343 0 548300 -389.33492 -389.33492 -10.807901 32.427374 -77.592586 12.74151 -389.33492 0 548400 -389.335 -389.335 5.3512889 4.2713008 7.4971988 4.2853671 -389.335 0 548500 -389.335 -389.335 0.031594289 0.051954372 -0.031854816 0.074683311 -389.335 0 548600 -389.335 -389.335 0.49850832 0.19287079 0.68829099 0.61436318 -389.335 0 548700 -389.335 -389.335 -0.0071138566 -0.02359833 -0.022558528 0.024815289 -389.335 0 548800 -389.335 -389.335 -6.8760252e-05 -0.00016172134 -0.00025334867 0.00020878926 -389.335 0 548878 -389.335 -389.335 -4.8022138e-05 -0.00012801187 -0.00030852398 0.00029246944 -389.335 0 Loop time of 0.631432 on 1 procs for 606 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 = -389.334300056 -389.335002186 -389.335002186 Force two-norm initial, final = 0.201503 6.24115e-07 Force max component initial, final = 0.128824 3.73603e-07 Final line search alpha, max atom move = 1 3.73603e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4786 | 0.4786 | 0.4786 | 0.0 | 75.80 Neigh | 0.0096803 | 0.0096803 | 0.0096803 | 0.0 | 1.53 Comm | 0.029181 | 0.029181 | 0.029181 | 0.0 | 4.62 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.08 Other | | 0.1133 | | | 17.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 548878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548878 -389.31729 -389.31729 126.64166 194.54973 48.858545 136.51671 -389.31729 0 548900 -389.31798 -389.31798 -19.253278 -18.730949 -21.342945 -17.685941 -389.31798 0 549000 -389.3182 -389.3182 -0.53846568 -0.65574255 -0.58040744 -0.37924703 -389.3182 0 549100 -389.3182 -389.3182 -0.072003565 -0.0025526666 -0.026098875 -0.18735915 -389.3182 0 549200 -389.3182 -389.3182 -0.015899917 -0.06334358 0.021523837 -0.0058800076 -389.3182 0 549300 -389.3182 -389.3182 -0.0010978271 -0.0011505596 -0.00087798328 -0.0012649383 -389.3182 0 549302 -389.3182 -389.3182 -0.00012142253 0.00064800466 -0.0059312029 0.0049189306 -389.3182 0 Loop time of 0.445309 on 1 procs for 424 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.317285304 -389.318202489 -389.318202489 Force two-norm initial, final = 0.303155 9.49114e-06 Force max component initial, final = 0.235569 7.18535e-06 Final line search alpha, max atom move = 1 7.18535e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38129 | 0.38129 | 0.38129 | 0.0 | 85.62 Neigh | 0.013465 | 0.013465 | 0.013465 | 0.0 | 3.02 Comm | 0.02142 | 0.02142 | 0.02142 | 0.0 | 4.81 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.09 Other | | 0.02864 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 549302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549302 -389.30561 -389.30561 186.49593 308.95235 62.16536 188.37008 -389.30561 0 549400 -389.30712 -389.30712 0.21419622 -1.8328213 3.3369217 -0.86151176 -389.30712 0 549500 -389.30715 -389.30715 0.71301745 0.72885875 0.73336748 0.67682611 -389.30715 0 549600 -389.30715 -389.30715 -0.08838511 0.1428196 -0.15924096 -0.24873397 -389.30715 0 549700 -389.30715 -389.30715 -0.028569568 -0.035783414 -0.097103312 0.047178022 -389.30715 0 549800 -389.30715 -389.30715 0.0037495312 0.0041335143 0.0038545946 0.0032604846 -389.30715 0 549806 -389.30715 -389.30715 0.0010334602 0.0018135508 0.0013207424 -3.3912678e-05 -389.30715 0 Loop time of 0.659107 on 1 procs for 504 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 = -389.305614518 -389.307150695 -389.307150695 Force two-norm initial, final = 0.451256 2.74237e-06 Force max component initial, final = 0.374222 2.19754e-06 Final line search alpha, max atom move = 1 2.19754e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.566 | 0.566 | 0.566 | 0.0 | 85.87 Neigh | 0.030492 | 0.030492 | 0.030492 | 0.0 | 4.63 Comm | 0.011708 | 0.011708 | 0.011708 | 0.0 | 1.78 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.07 Other | | 0.05035 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14415 ave 14415 max 14415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14415 Ave neighs/atom = 124.267 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 : 549806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549806 -389.30329 -389.30329 183.90119 274.09735 62.06332 215.5429 -389.30329 0 549900 -389.30508 -389.30508 -14.965294 -22.955969 -27.274905 5.3349918 -389.30508 0 550000 -389.30532 -389.30532 -5.92473 -10.663331 -2.296078 -4.8147806 -389.30532 0 550100 -389.30532 -389.30532 4.9612949 2.354777 6.1213602 6.4077475 -389.30532 0 550200 -389.30533 -389.30533 0.090685887 0.11974195 0.026206938 0.12610877 -389.30533 0 550300 -389.30533 -389.30533 0.095838727 0.07185298 0.16619504 0.049468165 -389.30533 0 550400 -389.30533 -389.30533 0.049383564 0.10897411 0.038118955 0.0010576249 -389.30533 0 550500 -389.30533 -389.30533 0.048729081 0.099431344 -0.020173594 0.066929494 -389.30533 0 550524 -389.30533 -389.30533 0.0332055 0.018132453 0.059334799 0.022149247 -389.30533 0 Loop time of 0.981435 on 1 procs for 718 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 = -389.30328662 -389.305329433 -389.305329433 Force two-norm initial, final = 0.433691 8.10073e-05 Force max component initial, final = 0.332201 7.20028e-05 Final line search alpha, max atom move = 1 7.20028e-05 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73079 | 0.73079 | 0.73079 | 0.0 | 74.46 Neigh | 0.098131 | 0.098131 | 0.098131 | 0.0 | 10.00 Comm | 0.034236 | 0.034236 | 0.034236 | 0.0 | 3.49 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.07 Other | | 0.1175 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 144 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 : 550524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550524 -389.30675 -389.30675 83.103344 40.134752 54.410965 154.76432 -389.30675 0 550600 -389.30749 -389.30749 -19.840945 -24.782074 -17.776502 -16.96426 -389.30749 0 550700 -389.3076 -389.3076 -7.0761008 -10.158691 -1.1681017 -9.9015092 -389.3076 0 550800 -389.3076 -389.3076 -0.076541401 -0.52937141 0.32850964 -0.028762431 -389.3076 0 550900 -389.3076 -389.3076 -0.0020723398 -0.0053877894 0.0008363681 -0.0016655981 -389.3076 0 551000 -389.3076 -389.3076 0.00013512133 0.00012305322 0.00013329785 0.00014901292 -389.3076 0 551077 -389.3076 -389.3076 1.5692396e-06 8.6792469e-07 1.9179913e-06 1.9218027e-06 -389.3076 0 Loop time of 0.57769 on 1 procs for 553 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.306750276 -389.307602496 -389.307602496 Force two-norm initial, final = 0.206724 3.71048e-09 Force max component initial, final = 0.18773 2.33029e-09 Final line search alpha, max atom move = 1 2.33029e-09 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4278 | 0.4278 | 0.4278 | 0.0 | 74.05 Neigh | 0.070885 | 0.070885 | 0.070885 | 0.0 | 12.27 Comm | 0.014117 | 0.014117 | 0.014117 | 0.0 | 2.44 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.08 Other | | 0.06431 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 114 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 : 551077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551077 -389.30972 -389.30972 14.196052 18.15341 11.307032 13.127713 -389.30972 0 551100 -389.30972 -389.30972 0.63685544 1.1105272 0.28144245 0.51859665 -389.30972 0 551200 -389.30972 -389.30972 0.021261861 -0.053407604 0.091708564 0.025484624 -389.30972 0 551300 -389.30972 -389.30972 0.0031753029 0.0040912347 0.0078135621 -0.002378888 -389.30972 0 551322 -389.30972 -389.30972 0.019545928 0.043047672 0.027167937 -0.011577824 -389.30972 0 Loop time of 0.172583 on 1 procs for 245 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 = -389.309718954 -389.309724605 -389.309724605 Force two-norm initial, final = 0.0307261 6.64699e-05 Force max component initial, final = 0.022031 5.22444e-05 Final line search alpha, max atom move = 1 5.22444e-05 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14502 | 0.14502 | 0.14502 | 0.0 | 84.03 Neigh | 0.0012131 | 0.0012131 | 0.0012131 | 0.0 | 0.70 Comm | 0.0059478 | 0.0059478 | 0.0059478 | 0.0 | 3.45 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.03 Modify | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.14 Other | | 0.0201 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 551322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551322 -389.31075 -389.31075 -59.177524 -6.6297242 -54.987694 -115.91515 -389.31075 0 551400 -389.31093 -389.31093 1.7591333 1.7892053 1.7200952 1.7680995 -389.31093 0 551500 -389.31094 -389.31094 0.076555076 0.1797691 0.30479949 -0.25490336 -389.31094 0 551600 -389.31094 -389.31094 0.2754317 0.44382631 0.3259929 0.056475894 -389.31094 0 551700 -389.31094 -389.31094 -0.00031104771 -0.0025269988 0.0058327834 -0.0042389277 -389.31094 0 551800 -389.31094 -389.31094 8.5110008e-05 0.00013100863 4.9345994e-05 7.4975397e-05 -389.31094 0 551851 -389.31094 -389.31094 -8.4943155e-06 8.3557966e-05 -4.5993672e-05 -6.304724e-05 -389.31094 0 Loop time of 0.339875 on 1 procs for 529 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310748041 -389.310944961 -389.310944961 Force two-norm initial, final = 0.15707 3.51347e-07 Force max component initial, final = 0.14068 1.01383e-07 Final line search alpha, max atom move = 1 1.01383e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27248 | 0.27248 | 0.27248 | 0.0 | 80.17 Neigh | 0.019685 | 0.019685 | 0.019685 | 0.0 | 5.79 Comm | 0.012123 | 0.012123 | 0.012123 | 0.0 | 3.57 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.13 Other | | 0.03506 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 551851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551851 -389.31014 -389.31014 -124.21631 -67.671064 -103.16623 -201.81163 -389.31014 0 551900 -389.31071 -389.31071 -7.4950858 -12.960121 -8.6768405 -0.84829589 -389.31071 0 552000 -389.31079 -389.31079 -0.08608798 -0.16321769 -0.060801009 -0.03424524 -389.31079 0 552100 -389.31079 -389.31079 -0.56181921 -0.82755017 0.075368536 -0.93327599 -389.31079 0 552200 -389.31079 -389.31079 -0.42963976 -0.49116714 -0.35803008 -0.43972206 -389.31079 0 552300 -389.31079 -389.31079 -0.21923402 -0.084023522 -0.269111 -0.30456755 -389.31079 0 552400 -389.31079 -389.31079 -0.21133183 -0.16625133 -0.21089008 -0.25685406 -389.31079 0 552500 -389.31079 -389.31079 -0.095199979 -0.025812064 -0.17477824 -0.085009633 -389.31079 0 552600 -389.31079 -389.31079 -0.0016841185 0.0028067763 -0.0039683765 -0.0038907554 -389.31079 0 552653 -389.31079 -389.31079 -0.0010620625 -0.014996308 0.02071 -0.0088998797 -389.31079 0 Loop time of 0.664788 on 1 procs for 802 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310143447 -389.310789523 -389.310789523 Force two-norm initial, final = 0.28966 3.72574e-05 Force max component initial, final = 0.244888 2.51222e-05 Final line search alpha, max atom move = 1 2.51222e-05 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53503 | 0.53503 | 0.53503 | 0.0 | 80.48 Neigh | 0.028099 | 0.028099 | 0.028099 | 0.0 | 4.23 Comm | 0.018499 | 0.018499 | 0.018499 | 0.0 | 2.78 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.03 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.11 Other | | 0.08229 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 80 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552653 -389.31189 -389.31189 -245.91137 -304.38764 -108.48631 -324.86016 -389.31189 0 552700 -389.31366 -389.31366 -52.470128 3.0850169 -96.117529 -64.377872 -389.31366 0 552800 -389.31412 -389.31412 0.76386094 0.9008675 2.0019412 -0.61122585 -389.31412 0 552900 -389.31412 -389.31412 0.38353268 0.83832347 0.92212898 -0.6098544 -389.31412 0 553000 -389.31412 -389.31412 0.13341317 0.17814283 0.053295913 0.16880078 -389.31412 0 553100 -389.31412 -389.31412 -0.041017351 0.10963811 -0.21790494 -0.014785231 -389.31412 0 553200 -389.31412 -389.31412 0.0037253212 0.00389589 0.0032692915 0.0040107822 -389.31412 0 553300 -389.31412 -389.31412 -1.5916431e-05 -1.6106523e-05 -1.1727034e-05 -1.9915737e-05 -389.31412 0 553323 -389.31412 -389.31412 -5.4005689e-06 -6.5661433e-06 1.6345343e-07 -9.7990167e-06 -389.31412 0 Loop time of 0.615403 on 1 procs for 670 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.311893315 -389.314122682 -389.314122682 Force two-norm initial, final = 0.560739 1.69844e-08 Force max component initial, final = 0.394079 1.18886e-08 Final line search alpha, max atom move = 1 1.18886e-08 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50774 | 0.50774 | 0.50774 | 0.0 | 82.51 Neigh | 0.033358 | 0.033358 | 0.033358 | 0.0 | 5.42 Comm | 0.015019 | 0.015019 | 0.015019 | 0.0 | 2.44 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.10 Other | | 0.05858 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 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 : 553323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553323 -389.32327 -389.32327 -246.69909 -293.16458 -90.329427 -356.60325 -389.32327 0 553400 -389.32589 -389.32589 18.596776 1.2728215 50.520641 3.9968656 -389.32589 0 553500 -389.32621 -389.32621 2.4572557 2.5353607 2.5091868 2.3272196 -389.32621 0 553600 -389.32621 -389.32621 0.48176559 0.986259 0.22499026 0.2340475 -389.32621 0 553700 -389.32621 -389.32621 -0.037632708 -0.10335387 0.021559208 -0.031103465 -389.32621 0 553800 -389.32621 -389.32621 -0.015537537 -0.011428748 -0.031318702 -0.0038651605 -389.32621 0 553900 -389.32621 -389.32621 -0.013745706 -0.018770201 -0.017939938 -0.0045269793 -389.32621 0 553912 -389.32621 -389.32621 -0.0048052553 -0.0047685116 -0.0044147657 -0.0052324888 -389.32621 0 Loop time of 0.801597 on 1 procs for 589 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.323273045 -389.326212497 -389.326212497 Force two-norm initial, final = 0.576497 1.48915e-05 Force max component initial, final = 0.432298 6.34497e-06 Final line search alpha, max atom move = 1 6.34497e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66724 | 0.66724 | 0.66724 | 0.0 | 83.24 Neigh | 0.039024 | 0.039024 | 0.039024 | 0.0 | 4.87 Comm | 0.02709 | 0.02709 | 0.02709 | 0.0 | 3.38 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.06 Other | | 0.06763 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 114 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 : 553912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553912 -389.34141 -389.34141 -187.604 -172.13747 -70.724291 -319.95024 -389.34141 0 554000 -389.34349 -389.34349 3.1392993 16.654325 -18.107743 10.871315 -389.34349 0 554100 -389.34354 -389.34354 -0.43305974 -0.52012189 -1.3130787 0.53402137 -389.34354 0 554200 -389.34354 -389.34354 -0.2908667 -0.047193704 -0.13635616 -0.68905025 -389.34354 0 554300 -389.34354 -389.34354 -0.68813219 -0.72447558 -0.63980281 -0.70011816 -389.34354 0 554400 -389.34354 -389.34354 -0.011961215 -0.070727363 0.1189078 -0.084064079 -389.34354 0 554500 -389.34354 -389.34354 -0.0088291675 -0.024175733 0.034742856 -0.037054626 -389.34354 0 554600 -389.34354 -389.34354 -0.0058157851 -0.023996174 0.024620928 -0.018072108 -389.34354 0 554700 -389.34354 -389.34354 -1.5585188e-06 -5.4404692e-05 1.4149987e-05 3.5579149e-05 -389.34354 0 554770 -389.34354 -389.34354 -9.5780152e-06 -1.7197313e-05 1.3734549e-07 -1.1674078e-05 -389.34354 0 Loop time of 1.10457 on 1 procs for 858 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 = -389.341411723 -389.343537316 -389.343537316 Force two-norm initial, final = 0.455994 2.68041e-08 Force max component initial, final = 0.387581 2.08203e-08 Final line search alpha, max atom move = 1 2.08203e-08 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88986 | 0.88986 | 0.88986 | 0.0 | 80.56 Neigh | 0.068879 | 0.068879 | 0.068879 | 0.0 | 6.24 Comm | 0.019302 | 0.019302 | 0.019302 | 0.0 | 1.75 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.07 Other | | 0.1256 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 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 : 554770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554770 -389.35991 -389.35991 -152.31486 -98.169583 -55.487969 -303.28704 -389.35991 0 554800 -389.36126 -389.36126 4.7569041 25.627479 -23.185958 11.829192 -389.36126 0 554900 -389.36165 -389.36165 -0.094319777 -0.085340759 -0.022660184 -0.17495839 -389.36165 0 555000 -389.36165 -389.36165 -0.66524626 -1.6556019 -0.027336191 -0.3128007 -389.36165 0 555100 -389.36165 -389.36165 -0.11257266 -0.050591021 -0.14027463 -0.14685233 -389.36165 0 555158 -389.36165 -389.36165 -0.011352776 -0.012414907 -0.010346979 -0.011296443 -389.36165 0 Loop time of 0.539546 on 1 procs for 388 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.359913316 -389.361654318 -389.361654318 Force two-norm initial, final = 0.400884 3.00108e-05 Force max component initial, final = 0.367207 1.50241e-05 Final line search alpha, max atom move = 1 1.50241e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40516 | 0.40516 | 0.40516 | 0.0 | 75.09 Neigh | 0.068795 | 0.068795 | 0.068795 | 0.0 | 12.75 Comm | 0.0096121 | 0.0096121 | 0.0096121 | 0.0 | 1.78 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.07 Other | | 0.05553 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 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 : 555158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555158 -389.37598 -389.37598 -137.14076 -64.162064 -44.26427 -302.99593 -389.37598 0 555200 -389.37749 -389.37749 16.802649 17.594347 -1.8634048 34.677005 -389.37749 0 555300 -389.37766 -389.37766 -0.50335905 -0.47369365 -0.35718475 -0.67919873 -389.37766 0 555400 -389.37766 -389.37766 0.041721675 0.26939962 -0.38578098 0.24154639 -389.37766 0 555500 -389.37766 -389.37766 -0.012957972 0.045406639 -0.069824937 -0.014455618 -389.37766 0 555600 -389.37766 -389.37766 6.9414809e-07 2.3653838e-06 8.5740653e-06 -8.8570048e-06 -389.37766 0 555694 -389.37766 -389.37766 1.4096617e-08 2.6191873e-08 -1.2522043e-07 1.4131841e-07 -389.37766 0 Loop time of 0.744316 on 1 procs for 536 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 = -389.375983604 -389.377659098 -389.377659098 Force two-norm initial, final = 0.389 1.28027e-09 Force max component initial, final = 0.366716 2.81129e-10 Final line search alpha, max atom move = 1 2.81129e-10 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57198 | 0.57198 | 0.57198 | 0.0 | 76.85 Neigh | 0.092431 | 0.092431 | 0.092431 | 0.0 | 12.42 Comm | 0.013871 | 0.013871 | 0.013871 | 0.0 | 1.86 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.07 Other | | 0.06544 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 555694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555694 -389.38807 -389.38807 -147.68612 -82.805805 -49.157428 -311.09512 -389.38807 0 555700 -389.38911 -389.38911 8.8237623 21.982387 29.822414 -25.333514 -389.38911 0 555800 -389.38982 -389.38982 -83.612813 -78.462707 -112.65026 -59.725472 -389.38982 0 555900 -389.38991 -389.38991 -0.4304875 -0.62758974 -0.40225162 -0.26162113 -389.38991 0 556000 -389.38991 -389.38991 -0.2508029 -0.58851505 -0.1575356 -0.00635805 -389.38991 0 556100 -389.38991 -389.38991 -0.14048691 0.044934847 -0.21353002 -0.25286555 -389.38991 0 556200 -389.38991 -389.38991 -0.0025852033 0.0035295418 -0.0041700086 -0.007115143 -389.38991 0 556300 -389.38991 -389.38991 -0.0017613647 -0.0055882364 0.00064671424 -0.0003425718 -389.38991 0 556395 -389.38991 -389.38991 0.0096720394 0.013295396 0.0037881239 0.011932598 -389.38991 0 Loop time of 0.621039 on 1 procs for 701 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.388074093 -389.389912953 -389.389912953 Force two-norm initial, final = 0.405639 3.14312e-05 Force max component initial, final = 0.376399 1.60795e-05 Final line search alpha, max atom move = 1 1.60795e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45979 | 0.45979 | 0.45979 | 0.0 | 74.04 Neigh | 0.072591 | 0.072591 | 0.072591 | 0.0 | 11.69 Comm | 0.016139 | 0.016139 | 0.016139 | 0.0 | 2.60 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.10 Other | | 0.07177 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14463 ave 14463 max 14463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14463 Ave neighs/atom = 124.681 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 : 556395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556395 -389.39875 -389.39875 -251.0781 -234.12004 -124.28165 -394.83262 -389.39875 0 556400 -389.40035 -389.40035 135.70938 146.03102 -154.36089 415.45801 -389.40035 0 556500 -389.40215 -389.40215 3.13736 3.7684927 2.4890655 3.1545218 -389.40215 0 556600 -389.40215 -389.40215 0.23655761 0.12267779 0.48139776 0.10559729 -389.40215 0 556700 -389.40215 -389.40215 0.2707929 0.1345722 0.13896853 0.53883799 -389.40215 0 556800 -389.40215 -389.40215 0.052686382 0.22242798 -0.17124946 0.10688063 -389.40215 0 556900 -389.40215 -389.40215 0.01008584 -0.024176479 0.04096194 0.01347206 -389.40215 0 557000 -389.40215 -389.40215 0.0050486096 0.0040982409 0.0074576659 0.003589922 -389.40215 0 557057 -389.40215 -389.40215 -0.0181083 -0.052548775 0.014074031 -0.015850157 -389.40215 0 Loop time of 0.741916 on 1 procs for 662 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.398754923 -389.402153224 -389.402153224 Force two-norm initial, final = 0.588104 7.15942e-05 Force max component initial, final = 0.477557 6.35204e-05 Final line search alpha, max atom move = 1 6.35204e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64035 | 0.64035 | 0.64035 | 0.0 | 86.31 Neigh | 0.028804 | 0.028804 | 0.028804 | 0.0 | 3.88 Comm | 0.015718 | 0.015718 | 0.015718 | 0.0 | 2.12 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.08 Other | | 0.05636 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14499 ave 14499 max 14499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14499 Ave neighs/atom = 124.991 Neighbor list builds = 78 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 : 557057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557057 -389.41695 -389.41695 -376.70343 -291.15701 -172.1271 -666.82619 -389.41695 0 557100 -389.42492 -389.42492 -10.66438 8.0175705 -34.972215 -5.0384954 -389.42492 0 557200 -389.42612 -389.42612 -6.8619387 -9.143525 -0.85039474 -10.591896 -389.42612 0 557300 -389.42613 -389.42613 0.21055347 2.4927869 -1.0663512 -0.79477525 -389.42613 0 557400 -389.42613 -389.42613 0.015132099 0.058849948 -0.1681108 0.15465714 -389.42613 0 557500 -389.42613 -389.42613 -0.00028212573 0.0015820894 -0.00092061096 -0.0015078556 -389.42613 0 557528 -389.42613 -389.42613 -0.0038800221 -0.0047887491 -0.0023512896 -0.0045000276 -389.42613 0 Loop time of 0.68893 on 1 procs for 471 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 = -389.416954634 -389.426129406 -389.426129406 Force two-norm initial, final = 0.917324 8.54982e-06 Force max component initial, final = 0.806051 5.78129e-06 Final line search alpha, max atom move = 1 5.78129e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52026 | 0.52026 | 0.52026 | 0.0 | 75.52 Neigh | 0.077857 | 0.077857 | 0.077857 | 0.0 | 11.30 Comm | 0.040648 | 0.040648 | 0.040648 | 0.0 | 5.90 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.06 Other | | 0.04963 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14577 ave 14577 max 14577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14577 Ave neighs/atom = 125.664 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 : 557528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557528 -389.45569 -389.45569 -365.13221 -211.34056 -165.9026 -718.15346 -389.45569 0 557600 -389.46281 -389.46281 22.158677 23.55939 25.444326 17.472316 -389.46281 0 557700 -389.46322 -389.46322 2.5522081 -1.724318 6.5158756 2.8650667 -389.46322 0 557800 -389.46324 -389.46324 0.53742052 0.044537561 0.53251979 1.0352042 -389.46324 0 557900 -389.46324 -389.46324 0.21450013 0.15842415 0.22946447 0.25561177 -389.46324 0 558000 -389.46324 -389.46324 0.00028072476 -0.0022769967 0.0092519181 -0.0061327472 -389.46324 0 558024 -389.46324 -389.46324 0.0010849147 0.00072816482 0.0013070218 0.0012195575 -389.46324 0 Loop time of 0.350782 on 1 procs for 496 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 = -389.455685954 -389.463244531 -389.463244531 Force two-norm initial, final = 0.940919 3.92372e-06 Force max component initial, final = 0.867154 1.57671e-06 Final line search alpha, max atom move = 1 1.57671e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26506 | 0.26506 | 0.26506 | 0.0 | 75.56 Neigh | 0.038566 | 0.038566 | 0.038566 | 0.0 | 10.99 Comm | 0.013177 | 0.013177 | 0.013177 | 0.0 | 3.76 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.13 Other | | 0.03344 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 558024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558024 -389.49747 -389.49747 -328.87839 -203.06866 -183.01925 -600.54726 -389.49747 0 558100 -389.50219 -389.50219 1.7347522 -8.1498666 -8.2538294 21.607953 -389.50219 0 558200 -389.50237 -389.50237 0.48817508 0.59464585 0.35544177 0.51443763 -389.50237 0 558300 -389.50238 -389.50238 0.29614157 -0.45318319 1.5966555 -0.25504755 -389.50238 0 558400 -389.50238 -389.50238 -0.0068977205 0.018636236 0.075695773 -0.11502517 -389.50238 0 558500 -389.50238 -389.50238 0.00022221101 0.00041311265 0.00012730958 0.0001262108 -389.50238 0 558600 -389.50238 -389.50238 -1.0137347e-06 9.2436585e-07 -9.8666083e-06 5.9010384e-06 -389.50238 0 Loop time of 0.529654 on 1 procs for 576 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.497474316 -389.502377435 -389.502377435 Force two-norm initial, final = 0.811505 1.56934e-08 Force max component initial, final = 0.724572 1.18969e-08 Final line search alpha, max atom move = 1 1.18969e-08 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40806 | 0.40806 | 0.40806 | 0.0 | 77.04 Neigh | 0.036161 | 0.036161 | 0.036161 | 0.0 | 6.83 Comm | 0.014977 | 0.014977 | 0.014977 | 0.0 | 2.83 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.10 Other | | 0.0698 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 558600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558600 -389.53505 -389.53505 -306.04901 -232.9216 -204.98558 -480.23986 -389.53505 0 558700 -389.53808 -389.53808 15.36917 25.219227 19.621137 1.2671459 -389.53808 0 558800 -389.53815 -389.53815 -0.48829271 -0.42805926 -0.45958864 -0.57723023 -389.53815 0 558900 -389.53815 -389.53815 -0.27498268 -0.50040705 -0.060335479 -0.26420552 -389.53815 0 559000 -389.53815 -389.53815 -0.049148321 -0.046332613 -0.047649283 -0.053463068 -389.53815 0 559100 -389.53815 -389.53815 9.5014869e-05 -0.0017131461 0.00018608191 0.0018121088 -389.53815 0 559123 -389.53815 -389.53815 -0.00044606893 -0.00054704574 -0.0002551179 -0.00053604314 -389.53815 0 Loop time of 0.400151 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 = -389.535051889 -389.538153472 -389.538153472 Force two-norm initial, final = 0.702881 1.02245e-06 Force max component initial, final = 0.579073 6.59285e-07 Final line search alpha, max atom move = 1 6.59285e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31467 | 0.31467 | 0.31467 | 0.0 | 78.64 Neigh | 0.028689 | 0.028689 | 0.028689 | 0.0 | 7.17 Comm | 0.014158 | 0.014158 | 0.014158 | 0.0 | 3.54 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.03 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.14 Other | | 0.04196 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 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 : 559123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559123 -389.56315 -389.56315 -214.35926 -177.9714 -152.40842 -312.69795 -389.56315 0 559200 -389.56441 -389.56441 -0.80013124 -5.6786768 1.9039077 1.3743754 -389.56441 0 559300 -389.56442 -389.56442 -0.52995267 -0.11067435 -0.38490487 -1.0942788 -389.56442 0 559400 -389.56442 -389.56442 -0.81804395 -1.4707362 -0.42596203 -0.55743359 -389.56442 0 559500 -389.56442 -389.56442 -0.0023799069 0.089252345 -0.079669736 -0.01672233 -389.56442 0 559600 -389.56442 -389.56442 -0.00020663165 -0.025659987 0.019396403 0.0056436886 -389.56442 0 559626 -389.56442 -389.56442 -0.00066399129 -0.0035670965 0.0054999419 -0.0039248193 -389.56442 0 Loop time of 0.442049 on 1 procs for 503 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 = -389.563151799 -389.564422981 -389.564422981 Force two-norm initial, final = 0.47985 1.07015e-05 Force max component initial, final = 0.376868 6.62676e-06 Final line search alpha, max atom move = 1 6.62676e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34924 | 0.34924 | 0.34924 | 0.0 | 79.00 Neigh | 0.039457 | 0.039457 | 0.039457 | 0.0 | 8.93 Comm | 0.012739 | 0.012739 | 0.012739 | 0.0 | 2.88 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.12 Other | | 0.04001 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 559626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559626 -389.57603 -389.57603 -113.18541 -114.75496 -88.625404 -136.17585 -389.57603 0 559700 -389.57625 -389.57625 1.7007163 1.1767416 3.7802666 0.14514085 -389.57625 0 559800 -389.57626 -389.57626 0.50037038 1.6210085 -0.38984831 0.26995091 -389.57626 0 559900 -389.57626 -389.57626 -0.67974001 -0.90801533 -1.0726528 -0.058551886 -389.57626 0 560000 -389.57626 -389.57626 0.18886321 0.19096925 0.176186 0.19943438 -389.57626 0 560100 -389.57626 -389.57626 0.029126756 0.034964476 0.027951215 0.024464577 -389.57626 0 560158 -389.57626 -389.57626 2.0033786e-05 -0.00092699825 0.00086487911 0.0001222205 -389.57626 0 Loop time of 0.652581 on 1 procs for 532 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 = -389.576034456 -389.576257344 -389.576257344 Force two-norm initial, final = 0.242796 1.54409e-06 Force max component initial, final = 0.16407 1.11676e-06 Final line search alpha, max atom move = 1 1.11676e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52723 | 0.52723 | 0.52723 | 0.0 | 80.79 Neigh | 0.0087037 | 0.0087037 | 0.0087037 | 0.0 | 1.33 Comm | 0.033475 | 0.033475 | 0.033475 | 0.0 | 5.13 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.08 Other | | 0.08253 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 560158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560158 -389.57239 -389.57239 -22.701139 -57.798717 -36.414945 26.110246 -389.57239 0 560200 -389.5724 -389.5724 -0.91766906 -0.95007439 -0.33973141 -1.4632014 -389.5724 0 560300 -389.5724 -389.5724 -1.1291839 -1.0020647 -0.27660272 -2.1088844 -389.5724 0 560400 -389.5724 -389.5724 -0.43483249 -0.62342449 -0.78512693 0.10405395 -389.5724 0 560500 -389.5724 -389.5724 -0.18638591 0.0045038582 -0.27320184 -0.29045976 -389.5724 0 560600 -389.5724 -389.5724 0.011136917 0.0093688847 0.01020044 0.013841426 -389.5724 0 560700 -389.5724 -389.5724 2.5960388e-05 3.377517e-05 2.7903701e-05 1.6202292e-05 -389.5724 0 560800 -389.5724 -389.5724 -1.2923756e-07 -5.5018289e-07 -6.7190999e-07 8.3438019e-07 -389.5724 0 560882 -389.5724 -389.5724 2.7178221e-10 1.2858532e-09 -7.8016461e-10 3.0965807e-10 -389.5724 0 Loop time of 1.01837 on 1 procs for 724 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 = -389.572386354 -389.57240458 -389.57240458 Force two-norm initial, final = 0.0888988 9.34211e-12 Force max component initial, final = 0.0696274 2.11428e-12 Final line search alpha, max atom move = 1 2.11428e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84113 | 0.84113 | 0.84113 | 0.0 | 82.60 Neigh | 0.015082 | 0.015082 | 0.015082 | 0.0 | 1.48 Comm | 0.016469 | 0.016469 | 0.016469 | 0.0 | 1.62 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.012956 | 0.012956 | 0.012956 | 0.0 | 1.27 Other | | 0.1326 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14621 ave 14621 max 14621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14621 Ave neighs/atom = 126.043 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 : 560882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560882 -389.55457 -389.55457 56.400608 4.4435367 2.6698389 162.08845 -389.55457 0 560900 -389.55488 -389.55488 14.456046 27.248405 13.876702 2.243032 -389.55488 0 561000 -389.55493 -389.55493 0.77723468 -0.20833401 2.6661835 -0.12614545 -389.55493 0 561100 -389.55493 -389.55493 0.87781807 1.5272891 1.1172945 -0.011129353 -389.55493 0 561200 -389.55493 -389.55493 1.0029427 1.6552205 0.66314961 0.69045793 -389.55493 0 561300 -389.55493 -389.55493 -0.011441241 -0.019075025 -0.018246341 0.0029976433 -389.55493 0 561400 -389.55493 -389.55493 0.010938519 0.0090152462 0.026464504 -0.0026641936 -389.55493 0 561418 -389.55493 -389.55493 -0.0036009904 -0.0085473341 -0.0059698142 0.0037141769 -389.55493 0 Loop time of 0.52053 on 1 procs for 536 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.554573211 -389.554934322 -389.554934322 Force two-norm initial, final = 0.202634 1.39022e-05 Force max component initial, final = 0.195255 1.02977e-05 Final line search alpha, max atom move = 1 1.02977e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41993 | 0.41993 | 0.41993 | 0.0 | 80.67 Neigh | 0.02593 | 0.02593 | 0.02593 | 0.0 | 4.98 Comm | 0.018615 | 0.018615 | 0.018615 | 0.0 | 3.58 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.11 Other | | 0.05538 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14621 ave 14621 max 14621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14621 Ave neighs/atom = 126.043 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 : 561418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561418 -389.52724 -389.52724 128.84368 88.698776 31.34287 266.48938 -389.52724 0 561500 -389.52814 -389.52814 3.4943676 8.4525715 -1.8606092 3.8911404 -389.52814 0 561600 -389.52816 -389.52816 -0.35702077 -0.027857232 -0.044192573 -0.99901252 -389.52816 0 561700 -389.52817 -389.52817 -0.63874848 -0.79609811 -0.55207555 -0.56807179 -389.52817 0 561800 -389.52817 -389.52817 0.056580741 0.3266384 -0.41828332 0.26138714 -389.52817 0 561900 -389.52817 -389.52817 0.011845769 0.0034288822 -0.016389638 0.048498064 -389.52817 0 562000 -389.52817 -389.52817 0.005939503 0.0069185969 0.0051181893 0.0057817227 -389.52817 0 562100 -389.52817 -389.52817 0.00034079674 0.00061377744 9.2415439e-05 0.00031619733 -389.52817 0 562200 -389.52817 -389.52817 4.0527615e-08 -6.9828215e-07 4.9227897e-07 3.2758602e-07 -389.52817 0 562246 -389.52817 -389.52817 -1.3122541e-08 -2.8189591e-08 -1.0853041e-08 -3.249898e-10 -389.52817 0 Loop time of 0.647353 on 1 procs for 828 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.527243332 -389.528165608 -389.528165608 Force two-norm initial, final = 0.35086 5.34274e-11 Force max component initial, final = 0.321046 3.39664e-11 Final line search alpha, max atom move = 1 3.39664e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52992 | 0.52992 | 0.52992 | 0.0 | 81.86 Neigh | 0.018362 | 0.018362 | 0.018362 | 0.0 | 2.84 Comm | 0.020386 | 0.020386 | 0.020386 | 0.0 | 3.15 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.13 Other | | 0.07769 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14614 ave 14614 max 14614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14614 Ave neighs/atom = 125.983 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 : 562246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562246 -389.49641 -389.49641 204.25308 214.09752 53.914383 344.74733 -389.49641 0 562300 -389.49787 -389.49787 -3.8140504 -2.6308898 -12.512795 3.7015332 -389.49787 0 562400 -389.49795 -389.49795 -0.27320708 -0.24511911 0.0039224834 -0.57842463 -389.49795 0 562500 -389.49795 -389.49795 -0.46668913 -0.79999813 -0.51136021 -0.088709043 -389.49795 0 562600 -389.49795 -389.49795 -0.61053605 0.46598908 -1.7752509 -0.52234635 -389.49795 0 562700 -389.49795 -389.49795 -0.64136456 -0.90443221 -1.0473908 0.027729311 -389.49795 0 562800 -389.49795 -389.49795 -0.076710405 0.01790258 -0.023577601 -0.22445619 -389.49795 0 562900 -389.49795 -389.49795 -0.050475332 -0.049121585 -0.060832568 -0.041471844 -389.49795 0 562975 -389.49795 -389.49795 -0.0030299727 -0.0048653234 -0.00412192 -0.00010267482 -389.49795 0 Loop time of 0.583905 on 1 procs for 729 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 = -389.496405171 -389.497948753 -389.497948753 Force two-norm initial, final = 0.504558 2.14142e-05 Force max component initial, final = 0.415403 5.86334e-06 Final line search alpha, max atom move = 1 5.86334e-06 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48047 | 0.48047 | 0.48047 | 0.0 | 82.29 Neigh | 0.017385 | 0.017385 | 0.017385 | 0.0 | 2.98 Comm | 0.024773 | 0.024773 | 0.024773 | 0.0 | 4.24 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.12 Other | | 0.06042 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 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 : 562975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562975 -389.46909 -389.46909 286.73326 378.8462 72.737123 408.61647 -389.46909 0 563000 -389.47093 -389.47093 -5.487313 -10.714424 -5.0997524 -0.64776244 -389.47093 0 563100 -389.4713 -389.4713 0.079950696 -0.77564284 0.97654939 0.038945537 -389.4713 0 563200 -389.47131 -389.47131 1.8003348 1.213884 1.626073 2.5610473 -389.47131 0 563300 -389.47131 -389.47131 -0.15292151 0.10579777 -0.74271657 0.17815428 -389.47131 0 563400 -389.47131 -389.47131 -0.011535991 -0.060350228 0.012736638 0.013005618 -389.47131 0 563500 -389.47131 -389.47131 -0.0061030755 -0.0078036131 -0.0035856758 -0.0069199375 -389.47131 0 563600 -389.47131 -389.47131 -0.00011421144 0.00025288495 -0.00025074089 -0.00034477837 -389.47131 0 563635 -389.47131 -389.47131 0.00046499004 0.00043061649 0.00059713856 0.00036721506 -389.47131 0 Loop time of 0.821595 on 1 procs for 660 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.469085111 -389.471310196 -389.471310196 Force two-norm initial, final = 0.687784 9.93848e-07 Force max component initial, final = 0.492516 7.2028e-07 Final line search alpha, max atom move = 1 7.2028e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69723 | 0.69723 | 0.69723 | 0.0 | 84.86 Neigh | 0.027804 | 0.027804 | 0.027804 | 0.0 | 3.38 Comm | 0.031959 | 0.031959 | 0.031959 | 0.0 | 3.89 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.08 Other | | 0.0638 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14594 ave 14594 max 14594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14594 Ave neighs/atom = 125.81 Neighbor list builds = 72 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 : 563635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563635 -389.45144 -389.45144 318.0075 446.56651 71.040139 436.41586 -389.45144 0 563700 -389.45386 -389.45386 6.9268271 -14.736643 19.672439 15.844686 -389.45386 0 563800 -389.45393 -389.45393 -4.8204627 -9.5117317 0.48806824 -5.4377246 -389.45393 0 563900 -389.45393 -389.45393 -1.3911 -1.2281733 -3.1083252 0.16319842 -389.45393 0 564000 -389.45393 -389.45393 -0.67233568 -1.3192994 -0.82926893 0.13156132 -389.45393 0 564100 -389.45393 -389.45393 0.052135526 -0.048402869 0.21962323 -0.014813781 -389.45393 0 564200 -389.45393 -389.45393 0.0027257726 0.002614777 0.0015478582 0.0040146827 -389.45393 0 564268 -389.45393 -389.45393 0.0025242473 -0.012081463 0.008623327 0.011030877 -389.45393 0 Loop time of 0.528598 on 1 procs for 633 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 = -389.451440724 -389.453931294 -389.453931294 Force two-norm initial, final = 0.766553 2.29142e-05 Force max component initial, final = 0.538506 1.45705e-05 Final line search alpha, max atom move = 1 1.45705e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42338 | 0.42338 | 0.42338 | 0.0 | 80.09 Neigh | 0.034433 | 0.034433 | 0.034433 | 0.0 | 6.51 Comm | 0.014095 | 0.014095 | 0.014095 | 0.0 | 2.67 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.11 Other | | 0.05601 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14594 ave 14594 max 14594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14594 Ave neighs/atom = 125.81 Neighbor list builds = 43 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 : 564268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564268 -389.44267 -389.44267 270.39845 338.92653 47.964729 424.30409 -389.44267 0 564300 -389.44448 -389.44448 -7.4622044 -9.9182048 -9.5075586 -2.9608499 -389.44448 0 564400 -389.44489 -389.44489 -0.77240971 -0.32317464 -1.1170614 -0.87699312 -389.44489 0 564500 -389.44489 -389.44489 0.019964204 0.13461224 0.29742566 -0.37214529 -389.44489 0 564600 -389.44489 -389.44489 0.00066967581 0.050833405 -0.054642788 0.0058184113 -389.44489 0 564677 -389.44489 -389.44489 -3.8985888e-05 -0.00022738523 -0.0010838389 0.0011942665 -389.44489 0 Loop time of 0.378593 on 1 procs for 409 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 = -389.442673554 -389.444894327 -389.444894327 Force two-norm initial, final = 0.664307 1.97674e-06 Force max component initial, final = 0.511935 1.4408e-06 Final line search alpha, max atom move = 1 1.4408e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30627 | 0.30627 | 0.30627 | 0.0 | 80.90 Neigh | 0.03054 | 0.03054 | 0.03054 | 0.0 | 8.07 Comm | 0.011162 | 0.011162 | 0.011162 | 0.0 | 2.95 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.10 Other | | 0.03012 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14591 ave 14591 max 14591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14591 Ave neighs/atom = 125.784 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 : 564677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564677 -389.43964 -389.43964 213.48334 182.27685 42.836654 415.33651 -389.43964 0 564700 -389.44104 -389.44104 -9.3373825 -8.602314 -3.7150464 -15.694787 -389.44104 0 564800 -389.44166 -389.44166 13.817643 5.6680042 17.428225 18.3567 -389.44166 0 564900 -389.44169 -389.44169 -0.26840704 -0.86166144 0.57254575 -0.51610543 -389.44169 0 565000 -389.44169 -389.44169 -1.18414 -1.6107618 -0.91485047 -1.0268077 -389.44169 0 565100 -389.44169 -389.44169 0.017445267 0.027559968 0.014098701 0.01067713 -389.44169 0 565200 -389.44169 -389.44169 -0.0016383558 -0.00061112924 -0.0018686309 -0.0024353073 -389.44169 0 565220 -389.44169 -389.44169 0.00030044814 0.00054317816 0.00020344571 0.00015472057 -389.44169 0 Loop time of 0.507677 on 1 procs for 543 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.439642942 -389.44168997 -389.44168997 Force two-norm initial, final = 0.554436 2.02514e-06 Force max component initial, final = 0.501375 6.56036e-07 Final line search alpha, max atom move = 1 6.56036e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40264 | 0.40264 | 0.40264 | 0.0 | 79.31 Neigh | 0.025876 | 0.025876 | 0.025876 | 0.0 | 5.10 Comm | 0.01351 | 0.01351 | 0.01351 | 0.0 | 2.66 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.10 Other | | 0.06504 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14555 ave 14555 max 14555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14555 Ave neighs/atom = 125.474 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 : 565220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565220 -389.43729 -389.43729 159.68563 33.425657 39.344091 406.28715 -389.43729 0 565300 -389.43921 -389.43921 -15.563225 -16.863939 -6.0956735 -23.730063 -389.43921 0 565400 -389.43931 -389.43931 6.4770227 6.804378 8.75002 3.87667 -389.43931 0 565500 -389.43931 -389.43931 0.26743401 0.20235106 0.51403214 0.085918828 -389.43931 0 565600 -389.43931 -389.43931 -0.029857112 0.52330702 0.0011958742 -0.61407423 -389.43931 0 565700 -389.43931 -389.43931 -0.078108282 -0.070511473 -0.087251368 -0.076562004 -389.43931 0 565800 -389.43931 -389.43931 -0.00725032 -0.010225888 -0.015417621 0.0038925487 -389.43931 0 565900 -389.43931 -389.43931 -0.017718931 -0.051404814 -0.013205401 0.011453421 -389.43931 0 565998 -389.43931 -389.43931 -0.0015405775 -0.0017157816 -0.0016577323 -0.0012482185 -389.43931 0 Loop time of 1.09199 on 1 procs for 778 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 = -389.437294943 -389.439313054 -389.439313054 Force two-norm initial, final = 0.497517 4.07621e-06 Force max component initial, final = 0.490694 2.07372e-06 Final line search alpha, max atom move = 1 2.07372e-06 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81724 | 0.81724 | 0.81724 | 0.0 | 74.84 Neigh | 0.12366 | 0.12366 | 0.12366 | 0.0 | 11.32 Comm | 0.068586 | 0.068586 | 0.068586 | 0.0 | 6.28 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.06 Other | | 0.08167 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 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 : 565998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565998 -389.43495 -389.43495 144.52721 39.963182 34.187528 359.43092 -389.43495 0 566000 -389.43504 -389.43504 -21.382847 -18.855223 -18.905091 -26.388228 -389.43504 0 566100 -389.43629 -389.43629 -1.230338 6.1883383 -0.079121951 -9.8002304 -389.43629 0 566200 -389.4363 -389.4363 0.95840123 1.5738332 0.013290788 1.2880798 -389.4363 0 566300 -389.4363 -389.4363 0.33508165 0.27507446 -0.027667312 0.75783781 -389.4363 0 566400 -389.4363 -389.4363 0.02799502 0.056395542 0.03586873 -0.0082792128 -389.4363 0 566500 -389.4363 -389.4363 9.7098224e-06 3.7375401e-05 3.4772386e-05 -4.301832e-05 -389.4363 0 566539 -389.4363 -389.4363 -6.9380924e-05 0.00015314357 -0.00013146375 -0.00022982259 -389.4363 0 Loop time of 0.602972 on 1 procs for 541 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434949432 -389.43630328 -389.43630328 Force two-norm initial, final = 0.441056 3.73272e-07 Force max component initial, final = 0.434315 2.77602e-07 Final line search alpha, max atom move = 1 2.77602e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43977 | 0.43977 | 0.43977 | 0.0 | 72.93 Neigh | 0.076266 | 0.076266 | 0.076266 | 0.0 | 12.65 Comm | 0.014 | 0.014 | 0.014 | 0.0 | 2.32 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.08 Other | | 0.07233 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 Neighbor list builds = 98 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566539 -389.42995 -389.42995 99.071094 25.287978 23.283621 248.64168 -389.42995 0 566600 -389.43043 -389.43043 -2.9748858 0.30308924 0.91007026 -10.137817 -389.43043 0 566700 -389.4305 -389.4305 -1.1402492 0.049076935 -4.9422468 1.4724223 -389.4305 0 566800 -389.4305 -389.4305 -0.25623134 -0.46901153 -0.52856294 0.22888043 -389.4305 0 566900 -389.43051 -389.43051 -0.34220287 -0.36878663 -0.37890191 -0.27892006 -389.43051 0 566998 -389.43051 -389.43051 -0.0025933104 0.00043513485 -0.0065445658 -0.0016705001 -389.43051 0 Loop time of 0.32119 on 1 procs for 459 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 = -389.429947881 -389.430505042 -389.430505042 Force two-norm initial, final = 0.304668 2.25441e-05 Force max component initial, final = 0.300558 7.91401e-06 Final line search alpha, max atom move = 1 7.91401e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2437 | 0.2437 | 0.2437 | 0.0 | 75.87 Neigh | 0.032917 | 0.032917 | 0.032917 | 0.0 | 10.25 Comm | 0.012235 | 0.012235 | 0.012235 | 0.0 | 3.81 Output | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.02 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.12 Other | | 0.03187 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 566998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566998 -389.42248 -389.42248 14.093805 -142.46422 17.958141 166.78749 -389.42248 0 567000 -389.42253 -389.42253 2.5362045 5.4784479 4.1830571 -2.0528916 -389.42253 0 567100 -389.42273 -389.42273 -0.17047985 0.0013652286 -0.33569441 -0.17711037 -389.42273 0 567200 -389.42273 -389.42273 0.11624383 0.053141562 0.02339163 0.27219828 -389.42273 0 567300 -389.42273 -389.42273 0.23429133 0.15597499 0.18770495 0.35919405 -389.42273 0 567400 -389.42273 -389.42273 0.010266058 0.021975831 0.010163101 -0.0013407578 -389.42273 0 567500 -389.42273 -389.42273 -0.00080985294 0.0016972795 -0.0016212401 -0.0025055982 -389.42273 0 567600 -389.42273 -389.42273 -2.1177839e-05 3.0643629e-05 -3.6973591e-05 -5.7203556e-05 -389.42273 0 567700 -389.42273 -389.42273 -1.3087861e-06 -9.9216417e-07 -1.3665951e-06 -1.5675992e-06 -389.42273 0 567800 -389.42273 -389.42273 2.2508396e-08 1.888689e-08 2.1921895e-08 2.6716404e-08 -389.42273 0 567863 -389.42273 -389.42273 6.4561612e-09 -9.0110486e-09 9.6455059e-09 1.8734026e-08 -389.42273 0 Loop time of 0.783249 on 1 procs for 865 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 = -389.422476333 -389.422727162 -389.422727162 Force two-norm initial, final = 0.267301 3.1827e-11 Force max component initial, final = 0.201662 2.2645e-11 Final line search alpha, max atom move = 1 2.2645e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67819 | 0.67819 | 0.67819 | 0.0 | 86.59 Neigh | 0.0080409 | 0.0080409 | 0.0080409 | 0.0 | 1.03 Comm | 0.035553 | 0.035553 | 0.035553 | 0.0 | 4.54 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.10 Other | | 0.0605 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 567863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567863 -389.41733 -389.41733 -74.410274 -284.44394 14.530571 46.682552 -389.41733 0 567900 -389.41755 -389.41755 -0.66264801 -0.4839458 -0.84299404 -0.6610042 -389.41755 0 568000 -389.41755 -389.41755 -0.082886023 -0.2735713 0.0016552202 0.023258011 -389.41755 0 568100 -389.41755 -389.41755 -0.11396568 -0.3258001 0.015837833 -0.031934787 -389.41755 0 568200 -389.41755 -389.41755 -0.082106949 0.045881334 -0.047783226 -0.24441896 -389.41755 0 568300 -389.41755 -389.41755 0.00017243105 -0.0070880635 0.016350761 -0.0087454047 -389.41755 0 568304 -389.41755 -389.41755 0.00076038686 -0.0017989418 0.00086510078 0.0032150016 -389.41755 0 Loop time of 0.493521 on 1 procs for 441 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 = -389.417326648 -389.417552732 -389.417552732 Force two-norm initial, final = 0.351199 1.16545e-05 Force max component initial, final = 0.343948 3.88651e-06 Final line search alpha, max atom move = 1 3.88651e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41287 | 0.41287 | 0.41287 | 0.0 | 83.66 Neigh | 0.0048273 | 0.0048273 | 0.0048273 | 0.0 | 0.98 Comm | 0.036928 | 0.036928 | 0.036928 | 0.0 | 7.48 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.08 Other | | 0.03838 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 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 : 568304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568304 -389.41682 -389.41682 -166.59147 -394.40972 -2.5338748 -102.83081 -389.41682 0 568400 -389.41746 -389.41746 -6.0742458 -2.4120844 -6.5542889 -9.2563643 -389.41746 0 568500 -389.41746 -389.41746 -0.092253715 -0.093125052 -0.098908205 -0.084727887 -389.41746 0 568600 -389.41746 -389.41746 -0.0058397231 -0.019128333 -0.012908043 0.014517207 -389.41746 0 568614 -389.41746 -389.41746 0.043004163 0.048497331 0.046201939 0.034313219 -389.41746 0 Loop time of 0.381685 on 1 procs for 310 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.416817136 -389.417459322 -389.417459322 Force two-norm initial, final = 0.49647 9.32644e-05 Force max component initial, final = 0.476866 5.86488e-05 Final line search alpha, max atom move = 1 5.86488e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33013 | 0.33013 | 0.33013 | 0.0 | 86.49 Neigh | 0.016433 | 0.016433 | 0.016433 | 0.0 | 4.31 Comm | 0.006798 | 0.006798 | 0.006798 | 0.0 | 1.78 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.07 Other | | 0.028 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 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 : 568614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568614 -389.42373 -389.42373 -198.71793 -399.85494 -6.6911351 -189.60773 -389.42373 0 568700 -389.42466 -389.42466 -2.6649571 -10.903383 12.091263 -9.1827515 -389.42466 0 568800 -389.42466 -389.42466 -0.41063026 -0.31128553 0.040582858 -0.96118812 -389.42466 0 568900 -389.42466 -389.42466 -0.14918718 -0.37624109 -0.088396858 0.017076416 -389.42466 0 569000 -389.42466 -389.42466 0.024608992 -0.014046353 0.12431435 -0.036441018 -389.42466 0 569100 -389.42466 -389.42466 0.016887193 0.030407831 0.019383973 0.00086977294 -389.42466 0 569200 -389.42466 -389.42466 0.0068096113 0.019323305 0.015022533 -0.013917004 -389.42466 0 569300 -389.42466 -389.42466 0.021728747 0.017411476 0.019094829 0.028679937 -389.42466 0 569400 -389.42466 -389.42466 0.00022149159 -0.00043078611 0.0003443617 0.00075089919 -389.42466 0 569500 -389.42466 -389.42466 6.8558083e-08 -2.7699314e-08 1.4979682e-07 8.3576747e-08 -389.42466 0 569534 -389.42466 -389.42466 1.2160488e-09 2.0135421e-09 5.7978977e-09 -4.1632935e-09 -389.42466 0 Loop time of 0.825217 on 1 procs for 920 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 = -389.423733388 -389.424664622 -389.424664622 Force two-norm initial, final = 0.539532 4.72608e-11 Force max component initial, final = 0.483315 1.08228e-11 Final line search alpha, max atom move = 1 1.08228e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69106 | 0.69106 | 0.69106 | 0.0 | 83.74 Neigh | 0.0068614 | 0.0068614 | 0.0068614 | 0.0 | 0.83 Comm | 0.037128 | 0.037128 | 0.037128 | 0.0 | 4.50 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.11 Other | | 0.08908 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 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 : 569534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569534 -389.43527 -389.43527 -136.73891 -255.94957 18.698246 -172.9654 -389.43527 0 569600 -389.43587 -389.43587 9.4295932 21.734979 -3.0251353 9.5789361 -389.43587 0 569700 -389.43589 -389.43589 -0.12297985 -0.018693631 -0.5625081 0.21226218 -389.43589 0 569800 -389.43589 -389.43589 -0.15166796 -0.01606732 -0.35288302 -0.086053537 -389.43589 0 569900 -389.43589 -389.43589 -0.30849879 -0.43931731 -0.19603546 -0.29014361 -389.43589 0 570000 -389.43589 -389.43589 -0.00075811462 -0.0034207649 0.0018344533 -0.00068803228 -389.43589 0 570100 -389.43589 -389.43589 8.2281318e-05 0.0071453696 -0.0077879367 0.00088941105 -389.43589 0 570200 -389.43589 -389.43589 4.9461095e-05 9.9264163e-05 -2.6863095e-05 7.5982217e-05 -389.43589 0 570221 -389.43589 -389.43589 -0.00013453716 -0.00061846126 0.00024555428 -3.0704507e-05 -389.43589 0 Loop time of 0.488126 on 1 procs for 687 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435273621 -389.435885328 -389.435885328 Force two-norm initial, final = 0.378271 9.00859e-07 Force max component initial, final = 0.309274 7.4735e-07 Final line search alpha, max atom move = 1 7.4735e-07 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4122 | 0.4122 | 0.4122 | 0.0 | 84.45 Neigh | 0.0096042 | 0.0096042 | 0.0096042 | 0.0 | 1.97 Comm | 0.015613 | 0.015613 | 0.015613 | 0.0 | 3.20 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.13 Other | | 0.04997 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14541 Ave neighs/atom = 125.353 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 : 570221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570221 -389.44609 -389.44609 -60.810134 -122.83679 52.448933 -112.04255 -389.44609 0 570300 -389.44634 -389.44634 0.7373834 0.70618309 0.3867358 1.1192313 -389.44634 0 570400 -389.44634 -389.44634 0.15530721 0.28642108 0.10193747 0.077563079 -389.44634 0 570500 -389.44634 -389.44634 0.27412772 0.56050769 0.20097528 0.060900174 -389.44634 0 570600 -389.44634 -389.44634 -0.031466426 0.097520437 -0.078460005 -0.11345971 -389.44634 0 570700 -389.44634 -389.44634 -5.6530178e-06 -0.00014028263 0.00021768132 -9.4357748e-05 -389.44634 0 570800 -389.44634 -389.44634 0.00021155972 0.00021471439 0.00014986531 0.00027009945 -389.44634 0 570900 -389.44634 -389.44634 2.2401319e-07 4.754069e-06 -5.5718504e-06 1.489821e-06 -389.44634 0 571000 -389.44634 -389.44634 1.8425693e-08 -1.2346108e-07 1.1958906e-07 5.9149099e-08 -389.44634 0 571054 -389.44634 -389.44634 -7.3562538e-09 -6.4871706e-09 -8.219506e-09 -7.3620848e-09 -389.44634 0 Loop time of 0.879515 on 1 procs for 833 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 = -389.446088381 -389.446336825 -389.446336825 Force two-norm initial, final = 0.213691 1.90277e-11 Force max component initial, final = 0.148396 9.92717e-12 Final line search alpha, max atom move = 1 9.92717e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68538 | 0.68538 | 0.68538 | 0.0 | 77.93 Neigh | 0.022532 | 0.022532 | 0.022532 | 0.0 | 2.56 Comm | 0.036849 | 0.036849 | 0.036849 | 0.0 | 4.19 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.10 Other | | 0.1338 | | | 15.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14525 ave 14525 max 14525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14525 Ave neighs/atom = 125.216 Neighbor list builds = 41 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571054 -389.45272 -389.45272 11.219396 -23.348825 90.988105 -33.981091 -389.45272 0 571100 -389.45275 -389.45275 -0.15941913 -0.076638318 -0.13262239 -0.26899668 -389.45275 0 571200 -389.45275 -389.45275 -0.0017531174 0.051074479 -0.020032376 -0.036301456 -389.45275 0 571238 -389.45275 -389.45275 -0.0016327782 -0.00031891476 -0.0018650976 -0.0027143223 -389.45275 0 Loop time of 0.146533 on 1 procs for 184 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 = -389.452715583 -389.452746649 -389.452746649 Force two-norm initial, final = 0.121191 6.45403e-06 Force max component initial, final = 0.109908 3.27899e-06 Final line search alpha, max atom move = 1 3.27899e-06 Iterations, force evaluations = 184 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11978 | 0.11978 | 0.11978 | 0.0 | 81.74 Neigh | 0.0061669 | 0.0061669 | 0.0061669 | 0.0 | 4.21 Comm | 0.0049391 | 0.0049391 | 0.0049391 | 0.0 | 3.37 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.02 Modify | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.12 Other | | 0.01544 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14541 Ave neighs/atom = 125.353 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 : 571238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571238 -389.45362 -389.45362 82.916332 57.904041 136.16762 54.677332 -389.45362 0 571300 -389.45369 -389.45369 -3.9075824 1.0176386 -7.1883838 -5.552002 -389.45369 0 571400 -389.45369 -389.45369 0.0037520993 0.03215149 0.00060033141 -0.021495524 -389.45369 0 571423 -389.45369 -389.45369 -0.031044156 -0.02779857 -0.051697105 -0.013636792 -389.45369 0 Loop time of 0.144985 on 1 procs for 185 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 = -389.453621665 -389.453688369 -389.453688369 Force two-norm initial, final = 0.191369 7.58281e-05 Force max component initial, final = 0.164483 6.24465e-05 Final line search alpha, max atom move = 1 6.24465e-05 Iterations, force evaluations = 185 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11934 | 0.11934 | 0.11934 | 0.0 | 82.31 Neigh | 0.0047052 | 0.0047052 | 0.0047052 | 0.0 | 3.25 Comm | 0.0050592 | 0.0050592 | 0.0050592 | 0.0 | 3.49 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.03 Modify | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.14 Other | | 0.01564 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14549 ave 14549 max 14549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14549 Ave neighs/atom = 125.422 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 : 571423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571423 -389.44937 -389.44937 138.25473 123.41785 182.60925 108.73709 -389.44937 0 571500 -389.44973 -389.44973 -1.3261958 0.23339278 2.5406146 -6.7525948 -389.44973 0 571600 -389.44973 -389.44973 0.027878889 -0.14554074 0.052431268 0.17674614 -389.44973 0 571700 -389.44973 -389.44973 0.065225889 0.12402373 -0.016602102 0.088256042 -389.44973 0 571800 -389.44973 -389.44973 0.072063098 0.071171411 0.076071536 0.068946348 -389.44973 0 571900 -389.44973 -389.44973 -0.0040188053 0.0023100033 -0.015823186 0.0014567671 -389.44973 0 571939 -389.44973 -389.44973 3.7729333e-05 -0.0010370125 0.00022950211 0.00092069842 -389.44973 0 Loop time of 0.346257 on 1 procs for 516 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 = -389.449368569 -389.449734663 -389.449734663 Force two-norm initial, final = 0.300393 1.73323e-06 Force max component initial, final = 0.220609 1.25307e-06 Final line search alpha, max atom move = 1 1.25307e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28856 | 0.28856 | 0.28856 | 0.0 | 83.34 Neigh | 0.0058696 | 0.0058696 | 0.0058696 | 0.0 | 1.70 Comm | 0.012018 | 0.012018 | 0.012018 | 0.0 | 3.47 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.05 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.15 Other | | 0.03911 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14541 Ave neighs/atom = 125.353 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 : 571939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571939 -389.44219 -389.44219 153.10208 153.44026 205.34912 100.51685 -389.44219 0 572000 -389.44283 -389.44283 -0.79167049 -10.065058 9.878655 -2.1886082 -389.44283 0 572100 -389.44285 -389.44285 0.43704909 1.1991607 0.21702867 -0.10504212 -389.44285 0 572200 -389.44285 -389.44285 0.082161736 0.14503131 0.076213966 0.025239934 -389.44285 0 572300 -389.44285 -389.44285 0.059245539 0.06150161 0.056150621 0.060084386 -389.44285 0 572400 -389.44285 -389.44285 3.1904384e-05 0.00066301447 -6.8041844e-05 -0.00049925948 -389.44285 0 572500 -389.44285 -389.44285 2.0045445e-05 5.64912e-05 -4.9493325e-06 8.5944672e-06 -389.44285 0 572600 -389.44285 -389.44285 -8.2462578e-09 -3.8294721e-08 2.0649469e-08 -7.0935214e-09 -389.44285 0 572617 -389.44285 -389.44285 -4.1065945e-09 -8.5977167e-09 -5.3671666e-09 1.6450998e-09 -389.44285 0 Loop time of 0.614225 on 1 procs for 678 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 = -389.442193121 -389.442845244 -389.442845244 Force two-norm initial, final = 0.339029 1.73182e-11 Force max component initial, final = 0.248137 1.03917e-11 Final line search alpha, max atom move = 1 1.03917e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51201 | 0.51201 | 0.51201 | 0.0 | 83.36 Neigh | 0.010333 | 0.010333 | 0.010333 | 0.0 | 1.68 Comm | 0.016652 | 0.016652 | 0.016652 | 0.0 | 2.71 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.11 Other | | 0.07437 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14525 ave 14525 max 14525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14525 Ave neighs/atom = 125.216 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 : 572617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572617 -389.43286 -389.43286 108.23335 103.83205 163.66705 57.200936 -389.43286 0 572700 -389.43349 -389.43349 0.24704697 -1.1733144 0.011971964 1.9024833 -389.43349 0 572800 -389.43349 -389.43349 0.18441938 0.18349428 0.20550101 0.16426284 -389.43349 0 572900 -389.43349 -389.43349 0.012825332 0.013090531 -0.07002437 0.095409835 -389.43349 0 573000 -389.43349 -389.43349 -0.020137446 0.021214228 -0.070732161 -0.010894405 -389.43349 0 573024 -389.43349 -389.43349 -0.0064990266 -0.0073071388 -0.0075683122 -0.0046216288 -389.43349 0 Loop time of 0.288824 on 1 procs for 407 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 = -389.432855933 -389.433492105 -389.433492105 Force two-norm initial, final = 0.254144 3.55302e-05 Force max component initial, final = 0.197825 9.14845e-06 Final line search alpha, max atom move = 1 9.14845e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23547 | 0.23547 | 0.23547 | 0.0 | 81.53 Neigh | 0.010157 | 0.010157 | 0.010157 | 0.0 | 3.52 Comm | 0.010484 | 0.010484 | 0.010484 | 0.0 | 3.63 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.03 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.14 Other | | 0.03221 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 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 : 573024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573024 -389.42007 -389.42007 93.917701 90.723623 140.4524 50.577081 -389.42007 0 573100 -389.42083 -389.42083 -0.31987029 -0.35943548 -0.14444562 -0.45572976 -389.42083 0 573200 -389.42084 -389.42084 0.73941489 -0.036888508 0.51217069 1.7429625 -389.42084 0 573300 -389.42084 -389.42084 0.97364917 0.45562946 2.0244589 0.44085915 -389.42084 0 573400 -389.42084 -389.42084 -0.025462322 -0.033294214 -0.017743189 -0.025349562 -389.42084 0 573500 -389.42084 -389.42084 -0.0010184574 -0.0041417579 -0.00069616914 0.0017825549 -389.42084 0 573600 -389.42084 -389.42084 -5.2418831e-06 -2.3525801e-06 -3.4026777e-05 2.0653708e-05 -389.42084 0 573700 -389.42084 -389.42084 -2.2751581e-09 -2.9262509e-09 -1.2600925e-08 8.7017016e-09 -389.42084 0 573777 -389.42084 -389.42084 -1.4003759e-07 -1.6299057e-07 -1.5283288e-07 -1.0428931e-07 -389.42084 0 Loop time of 0.579454 on 1 procs for 753 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.420067174 -389.420835765 -389.420835765 Force two-norm initial, final = 0.2257 2.98396e-10 Force max component initial, final = 0.169802 1.9709e-10 Final line search alpha, max atom move = 1 1.9709e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45433 | 0.45433 | 0.45433 | 0.0 | 78.41 Neigh | 0.030194 | 0.030194 | 0.030194 | 0.0 | 5.21 Comm | 0.022918 | 0.022918 | 0.022918 | 0.0 | 3.96 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.12 Other | | 0.07119 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14508 ave 14508 max 14508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14508 Ave neighs/atom = 125.069 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 : 573777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573777 -389.40596 -389.40596 134.35428 156.58703 151.42905 95.046759 -389.40596 0 573800 -389.407 -389.407 3.5193711 2.7717234 9.7549004 -1.9685106 -389.407 0 573900 -389.40713 -389.40713 -0.091576374 0.20842351 -0.15579329 -0.32735935 -389.40713 0 574000 -389.40713 -389.40713 -0.18002102 -0.22978262 -0.0075913741 -0.30268906 -389.40713 0 574100 -389.40713 -389.40713 -0.31714175 -0.48926836 -0.18207616 -0.28008074 -389.40713 0 574200 -389.40713 -389.40713 0.070028044 0.22119286 -0.15946964 0.14836091 -389.40713 0 574300 -389.40713 -389.40713 0.27351021 0.22495992 0.3431152 0.25245553 -389.40713 0 574400 -389.40713 -389.40713 0.10163509 0.1533564 0.068224989 0.083323875 -389.40713 0 574500 -389.40713 -389.40713 0.051567619 0.056603799 0.053954764 0.044144294 -389.40713 0 574554 -389.40713 -389.40713 -0.0099193838 -0.010070032 -0.010205868 -0.0094822518 -389.40713 0 Loop time of 0.709822 on 1 procs for 777 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 = -389.40595801 -389.40712916 -389.40712916 Force two-norm initial, final = 0.30305 2.41504e-05 Force max component initial, final = 0.189349 1.23439e-05 Final line search alpha, max atom move = 1 1.23439e-05 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60068 | 0.60068 | 0.60068 | 0.0 | 84.62 Neigh | 0.02263 | 0.02263 | 0.02263 | 0.0 | 3.19 Comm | 0.020427 | 0.020427 | 0.020427 | 0.0 | 2.88 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.03 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.13 Other | | 0.065 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 574554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574554 -389.39372 -389.39372 154.54715 203.66472 132.47751 127.49922 -389.39372 0 574600 -389.39502 -389.39502 11.667043 -1.0793333 26.057033 10.02343 -389.39502 0 574700 -389.39507 -389.39507 1.4695102 0.45321344 2.8270486 1.1282687 -389.39507 0 574800 -389.39507 -389.39507 0.20941024 0.27893139 0.13109168 0.21820765 -389.39507 0 574900 -389.39507 -389.39507 0.291464 0.03141163 0.62475073 0.21822965 -389.39507 0 575000 -389.39507 -389.39507 0.039026346 0.14722453 0.14804747 -0.17819297 -389.39507 0 575100 -389.39507 -389.39507 0.00023652685 0.00030508804 0.00023434892 0.00017014358 -389.39507 0 575200 -389.39507 -389.39507 0.00023497186 0.00020979328 0.00019665195 0.00029847034 -389.39507 0 575300 -389.39507 -389.39507 2.4055866e-08 6.7003762e-08 5.0429148e-07 -4.9912765e-07 -389.39507 0 575380 -389.39507 -389.39507 -5.96531e-08 -1.1137174e-07 -1.4151719e-07 7.3929629e-08 -389.39507 0 Loop time of 0.551415 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 = -389.393721437 -389.395069045 -389.395069045 Force two-norm initial, final = 0.34737 2.37802e-10 Force max component initial, final = 0.24635 1.71233e-10 Final line search alpha, max atom move = 1 1.71233e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46056 | 0.46056 | 0.46056 | 0.0 | 83.52 Neigh | 0.0086873 | 0.0086873 | 0.0086873 | 0.0 | 1.58 Comm | 0.019164 | 0.019164 | 0.019164 | 0.0 | 3.48 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.03 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.14 Other | | 0.06207 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 575380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575380 -389.38291 -389.38291 90.657925 112.53579 62.34067 97.097315 -389.38291 0 575400 -389.38371 -389.38371 -34.830831 -45.681037 -33.674022 -25.137432 -389.38371 0 575500 -389.38378 -389.38378 -0.030079889 -0.025474916 -0.023538094 -0.041226658 -389.38378 0 575600 -389.38378 -389.38378 -0.18032731 -0.069833752 -0.275356 -0.19579216 -389.38378 0 575700 -389.38378 -389.38378 -0.22791131 -0.43204541 -0.30317838 0.05148985 -389.38378 0 575800 -389.38378 -389.38378 -0.076343122 -0.20106706 -0.026995944 -0.00096635908 -389.38378 0 575900 -389.38378 -389.38378 0.00033718878 -0.0013687147 0.00098766782 0.0013926132 -389.38378 0 576000 -389.38378 -389.38378 2.4295558e-06 5.0892666e-05 -1.9715761e-05 -2.3888237e-05 -389.38378 0 576100 -389.38378 -389.38378 -1.0501056e-05 -1.0804796e-05 -1.1029303e-05 -9.6690697e-06 -389.38378 0 576200 -389.38378 -389.38378 1.7444182e-07 1.6704136e-07 1.6863908e-07 1.8764501e-07 -389.38378 0 576265 -389.38378 -389.38378 1.9643929e-09 5.1184956e-09 1.7107774e-10 6.0360546e-10 -389.38378 0 Loop time of 0.738146 on 1 procs for 885 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 = -389.382912948 -389.383778992 -389.383778992 Force two-norm initial, final = 0.21341 9.94977e-12 Force max component initial, final = 0.136166 6.19419e-12 Final line search alpha, max atom move = 1 6.19419e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62432 | 0.62432 | 0.62432 | 0.0 | 84.58 Neigh | 0.016585 | 0.016585 | 0.016585 | 0.0 | 2.25 Comm | 0.021796 | 0.021796 | 0.021796 | 0.0 | 2.95 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.12 Other | | 0.07442 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576265 -389.36879 -389.36879 43.651573 30.345882 24.004582 76.604255 -389.36879 0 576300 -389.36937 -389.36937 8.934603 -6.6215443 5.9918758 27.433478 -389.36937 0 576400 -389.36939 -389.36939 -0.88240929 -1.2321553 0.42156343 -1.836636 -389.36939 0 576500 -389.3694 -389.3694 -0.9702786 0.008523816 -1.4357987 -1.4835609 -389.3694 0 576600 -389.3694 -389.3694 -0.29916898 -0.3514173 -0.14029618 -0.40579344 -389.3694 0 576700 -389.3694 -389.3694 -0.029026041 0.035175471 -0.15906942 0.036815827 -389.3694 0 576800 -389.3694 -389.3694 -0.041353581 -0.027738778 -0.026676139 -0.069645826 -389.3694 0 576871 -389.3694 -389.3694 0.0074498744 0.035844598 -0.015240806 0.0017458314 -389.3694 0 Loop time of 0.497367 on 1 procs for 606 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 = -389.368789231 -389.369398003 -389.369398003 Force two-norm initial, final = 0.127791 4.847e-05 Force max component initial, final = 0.0927085 4.33864e-05 Final line search alpha, max atom move = 1 4.33864e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36467 | 0.36467 | 0.36467 | 0.0 | 73.32 Neigh | 0.054976 | 0.054976 | 0.054976 | 0.0 | 11.05 Comm | 0.021536 | 0.021536 | 0.021536 | 0.0 | 4.33 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.10 Other | | 0.05555 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 64 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 : 576871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576871 -389.36227 -389.36227 73.0907 17.801978 41.101965 160.36816 -389.36227 0 576900 -389.36253 -389.36253 1.0224827 -39.713203 3.6866181 39.094033 -389.36253 0 577000 -389.36264 -389.36264 -0.76779296 -0.61148433 -0.72851033 -0.96338422 -389.36264 0 577100 -389.36265 -389.36265 0.1378473 0.38415826 -0.03678237 0.06616601 -389.36265 0 577200 -389.36265 -389.36265 0.098931912 0.042549519 -0.061461274 0.31570749 -389.36265 0 577300 -389.36265 -389.36265 -0.00086449878 0.0012154348 -0.0003662931 -0.003442638 -389.36265 0 577400 -389.36265 -389.36265 0.0037798727 0.0043556691 0.0039946725 0.0029892766 -389.36265 0 577500 -389.36265 -389.36265 -2.6772434e-05 -4.7240286e-05 -3.302833e-05 -4.8684655e-08 -389.36265 0 577573 -389.36265 -389.36265 -1.0706801e-06 1.2766645e-06 -5.1273456e-07 -3.9759703e-06 -389.36265 0 Loop time of 0.666634 on 1 procs for 702 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.362266614 -389.36264606 -389.36264606 Force two-norm initial, final = 0.204142 1.09563e-08 Force max component initial, final = 0.194107 4.8117e-09 Final line search alpha, max atom move = 1 4.8117e-09 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53171 | 0.53171 | 0.53171 | 0.0 | 79.76 Neigh | 0.035012 | 0.035012 | 0.035012 | 0.0 | 5.25 Comm | 0.033926 | 0.033926 | 0.033926 | 0.0 | 5.09 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.10 Other | | 0.06518 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14476 ave 14476 max 14476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14476 Ave neighs/atom = 124.793 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 : 577573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577573 -389.3451 -389.3451 58.236652 59.444498 36.043517 79.22194 -389.3451 0 577600 -389.34567 -389.34567 -10.266008 -30.80715 17.512764 -17.503637 -389.34567 0 577700 -389.34573 -389.34573 -0.14787295 0.090861594 -0.65871077 0.12423032 -389.34573 0 577800 -389.34573 -389.34573 0.18810823 0.28760065 -0.0027078598 0.27943191 -389.34573 0 577900 -389.34573 -389.34573 -3.0450325e-05 0.001329798 -0.0005911879 -0.00082996105 -389.34573 0 578000 -389.34573 -389.34573 8.3547169e-06 4.0869788e-06 1.7182612e-05 3.7945603e-06 -389.34573 0 578100 -389.34573 -389.34573 -3.7448094e-08 -1.9520488e-08 -8.5676105e-08 -7.1476878e-09 -389.34573 0 578173 -389.34573 -389.34573 4.6392863e-08 8.8222747e-08 1.2849863e-08 3.810598e-08 -389.34573 0 Loop time of 0.757551 on 1 procs for 600 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 = -389.345098435 -389.34572882 -389.34572882 Force two-norm initial, final = 0.146864 1.24109e-10 Force max component initial, final = 0.0959077 1.06823e-10 Final line search alpha, max atom move = 1 1.06823e-10 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58917 | 0.58917 | 0.58917 | 0.0 | 77.77 Neigh | 0.030026 | 0.030026 | 0.030026 | 0.0 | 3.96 Comm | 0.030512 | 0.030512 | 0.030512 | 0.0 | 4.03 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.07 Other | | 0.1072 | | | 14.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 578173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578173 -389.32751 -389.32751 85.763968 115.21049 47.070946 95.010469 -389.32751 0 578200 -389.32813 -389.32813 -0.96370053 2.768255 -8.1145479 2.4551913 -389.32813 0 578300 -389.32823 -389.32823 0.19588847 0.31430627 0.29584137 -0.022482246 -389.32823 0 578400 -389.32823 -389.32823 -0.045162633 -0.16845715 -0.039568473 0.07253772 -389.32823 0 578500 -389.32823 -389.32823 -0.049801563 -0.024998663 0.034852943 -0.15925897 -389.32823 0 578600 -389.32823 -389.32823 -0.018570547 -0.011571008 -0.021241449 -0.022899185 -389.32823 0 578682 -389.32823 -389.32823 0.00045218293 0.0015373645 0.00076982344 -0.00095063918 -389.32823 0 Loop time of 0.674258 on 1 procs for 509 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 = -389.327510939 -389.328229274 -389.328229274 Force two-norm initial, final = 0.202959 8.67951e-06 Force max component initial, final = 0.139501 2.50298e-06 Final line search alpha, max atom move = 1 2.50298e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53029 | 0.53029 | 0.53029 | 0.0 | 78.65 Neigh | 0.019206 | 0.019206 | 0.019206 | 0.0 | 2.85 Comm | 0.03136 | 0.03136 | 0.03136 | 0.0 | 4.65 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.07 Other | | 0.09282 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14444 ave 14444 max 14444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14444 Ave neighs/atom = 124.517 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 : 578682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578682 -389.31215 -389.31215 135.50935 210.16354 63.320752 133.04375 -389.31215 0 578700 -389.31286 -389.31286 -36.785299 -82.331939 6.2426051 -34.266564 -389.31286 0 578800 -389.31321 -389.31321 1.1071047 1.1333463 1.1381381 1.0498298 -389.31321 0 578900 -389.31321 -389.31321 0.17505635 0.21104311 -0.0024827882 0.31660872 -389.31321 0 579000 -389.31321 -389.31321 0.10623011 0.11310919 0.10962524 0.095955917 -389.31321 0 579100 -389.31321 -389.31321 -0.18407742 -0.20082018 -0.10499355 -0.24641853 -389.31321 0 579200 -389.31321 -389.31321 0.021363607 0.081357289 -0.0386884 0.021421932 -389.31321 0 579274 -389.31321 -389.31321 7.2491105e-05 0.0085431418 -0.0062197591 -0.0021059094 -389.31321 0 Loop time of 0.78601 on 1 procs for 592 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 = -389.312153884 -389.313214681 -389.313214681 Force two-norm initial, final = 0.319624 2.12005e-05 Force max component initial, final = 0.254539 1.03503e-05 Final line search alpha, max atom move = 1 1.03503e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64424 | 0.64424 | 0.64424 | 0.0 | 81.96 Neigh | 0.047073 | 0.047073 | 0.047073 | 0.0 | 5.99 Comm | 0.013754 | 0.013754 | 0.013754 | 0.0 | 1.75 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.07 Other | | 0.08028 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 43 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 : 579274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579274 -389.30347 -389.30347 206.48446 328.8763 86.51394 204.06315 -389.30347 0 579300 -389.30465 -389.30465 -34.842594 -35.122957 -36.115308 -33.289516 -389.30465 0 579400 -389.3056 -389.3056 -6.3512181 -6.7623453 -7.2275055 -5.0638037 -389.3056 0 579500 -389.3057 -389.3057 0.41002399 4.8789563 -4.1805219 0.5316376 -389.3057 0 579600 -389.3057 -389.3057 -0.095875549 1.1736085 -1.411363 -0.049872103 -389.3057 0 579700 -389.30571 -389.30571 0.23055133 0.17277852 0.26391142 0.25496406 -389.30571 0 579800 -389.30571 -389.30571 -0.13268567 -0.13321467 -0.11998898 -0.14485334 -389.30571 0 579859 -389.30571 -389.30571 0.0012532331 0.00017948849 -0.0020405616 0.0056207724 -389.30571 0 Loop time of 0.813957 on 1 procs for 585 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 = -389.303469187 -389.305705572 -389.305705572 Force two-norm initial, final = 0.486829 8.21894e-06 Force max component initial, final = 0.398491 6.80861e-06 Final line search alpha, max atom move = 1 6.80861e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6294 | 0.6294 | 0.6294 | 0.0 | 77.33 Neigh | 0.085183 | 0.085183 | 0.085183 | 0.0 | 10.47 Comm | 0.015495 | 0.015495 | 0.015495 | 0.0 | 1.90 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.01 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.07 Other | | 0.0832 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14393 ave 14393 max 14393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14393 Ave neighs/atom = 124.078 Neighbor list builds = 136 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 : 579859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579859 -389.30625 -389.30625 203.89058 248.47143 112.45284 250.74746 -389.30625 0 579900 -389.30796 -389.30796 -29.492987 -35.71515 -26.559633 -26.204179 -389.30796 0 580000 -389.30906 -389.30906 -1.0320353 -1.2075645 -1.4015067 -0.48703464 -389.30906 0 580100 -389.30907 -389.30907 3.0033635 3.5997683 2.4130521 2.99727 -389.30907 0 580200 -389.30908 -389.30908 -0.39336123 -0.23681954 -0.43696903 -0.5062951 -389.30908 0 580300 -389.30908 -389.30908 0.16052676 0.28972691 -0.15729789 0.34915126 -389.30908 0 580400 -389.30908 -389.30908 0.11056137 0.083842413 0.17139975 0.076441952 -389.30908 0 580500 -389.30908 -389.30908 0.062096612 0.2505028 -0.013127622 -0.051085345 -389.30908 0 580600 -389.30908 -389.30908 -0.068549438 0.097902186 -0.16140704 -0.14214346 -389.30908 0 580661 -389.30908 -389.30908 -9.3580034e-05 -0.00090224997 0.00025687833 0.00036463154 -389.30908 0 Loop time of 1.09966 on 1 procs for 802 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 = -389.306246547 -389.30907796 -389.30907796 Force two-norm initial, final = 0.453614 3.33111e-06 Force max component initial, final = 0.304082 1.09534e-06 Final line search alpha, max atom move = 1 1.09534e-06 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82784 | 0.82784 | 0.82784 | 0.0 | 75.28 Neigh | 0.12353 | 0.12353 | 0.12353 | 0.0 | 11.23 Comm | 0.047212 | 0.047212 | 0.047212 | 0.0 | 4.29 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.07 Other | | 0.1002 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 120 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 : 580661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580661 -389.31352 -389.31352 92.805392 51.406456 98.990574 128.01915 -389.31352 0 580700 -389.31375 -389.31375 6.6346577 4.6224874 19.760003 -4.4785168 -389.31375 0 580800 -389.31386 -389.31386 0.40203072 0.4152496 0.41390975 0.37693281 -389.31386 0 580900 -389.31386 -389.31386 0.12584741 0.10782846 0.057787077 0.21192668 -389.31386 0 581000 -389.31386 -389.31386 0.12810223 0.037678576 0.26121301 0.085415109 -389.31386 0 581100 -389.31386 -389.31386 -0.0092117871 -0.0047960285 0.036086464 -0.058925796 -389.31386 0 581200 -389.31386 -389.31386 -0.00080878605 -0.042694773 -0.0025030837 0.042771499 -389.31386 0 581205 -389.31386 -389.31386 -0.011699585 -0.0040190719 -0.014594482 -0.016485202 -389.31386 0 Loop time of 0.743184 on 1 procs for 544 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 = -389.313515575 -389.313863191 -389.313863191 Force two-norm initial, final = 0.207845 4.23092e-05 Force max component initial, final = 0.155392 2.00084e-05 Final line search alpha, max atom move = 1 2.00084e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60292 | 0.60292 | 0.60292 | 0.0 | 81.13 Neigh | 0.043992 | 0.043992 | 0.043992 | 0.0 | 5.92 Comm | 0.040931 | 0.040931 | 0.040931 | 0.0 | 5.51 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.07 Other | | 0.05469 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 581205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581205 -389.31568 -389.31568 -3.2396877 13.426826 15.934447 -39.080336 -389.31568 0 581300 -389.3157 -389.3157 0.90926511 1.2731837 0.19952992 1.2550817 -389.3157 0 581400 -389.3157 -389.3157 0.079747831 0.039862405 0.16452914 0.034851949 -389.3157 0 581500 -389.3157 -389.3157 0.12164606 0.10173035 0.14841103 0.1147968 -389.3157 0 581600 -389.3157 -389.3157 -0.00027995286 -0.00040027404 0.00038636884 -0.00082595338 -389.3157 0 581700 -389.3157 -389.3157 -0.00096822917 0.00067734782 -0.0028817444 -0.00070029096 -389.3157 0 581800 -389.3157 -389.3157 -4.8813075e-05 -4.6343641e-05 -8.5843499e-05 -1.4252084e-05 -389.3157 0 581900 -389.3157 -389.3157 -2.5551553e-08 3.2118028e-09 1.3955507e-08 -9.382197e-08 -389.3157 0 581906 -389.3157 -389.3157 -1.9914344e-08 -1.3332577e-08 -7.3399772e-08 2.6989317e-08 -389.3157 0 Loop time of 0.908635 on 1 procs for 701 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 = -389.315684493 -389.315698621 -389.315698621 Force two-norm initial, final = 0.0539436 8.09479e-10 Force max component initial, final = 0.0474481 1.64263e-10 Final line search alpha, max atom move = 1 1.64263e-10 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72816 | 0.72816 | 0.72816 | 0.0 | 80.14 Neigh | 0.0087857 | 0.0087857 | 0.0087857 | 0.0 | 0.97 Comm | 0.026065 | 0.026065 | 0.026065 | 0.0 | 2.87 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.07 Other | | 0.1448 | | | 15.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 581906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581906 -389.31384 -389.31384 -91.507041 -28.459347 -85.643143 -160.41863 -389.31384 0 582000 -389.31418 -389.31418 0.1155678 5.4988776 -4.0625334 -1.0896408 -389.31418 0 582100 -389.31418 -389.31418 -0.027509237 0.26266488 -0.099009694 -0.2461829 -389.31418 0 582200 -389.31418 -389.31418 0.00418423 -0.080884402 0.041864824 0.051572268 -389.31418 0 582295 -389.31418 -389.31418 -0.042118535 -0.042054667 -0.03309702 -0.051203918 -389.31418 0 Loop time of 0.549404 on 1 procs for 389 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 = -389.313843376 -389.314184993 -389.314184993 Force two-norm initial, final = 0.224982 8.99942e-05 Force max component initial, final = 0.194762 6.21724e-05 Final line search alpha, max atom move = 1 6.21724e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44819 | 0.44819 | 0.44819 | 0.0 | 81.58 Neigh | 0.017256 | 0.017256 | 0.017256 | 0.0 | 3.14 Comm | 0.033334 | 0.033334 | 0.033334 | 0.0 | 6.07 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.07 Other | | 0.05018 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 46 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 : 582295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582295 -389.30947 -389.30947 -145.8156 -84.762246 -126.57126 -226.11328 -389.30947 0 582300 -389.30975 -389.30975 72.326718 -85.814761 59.23308 243.56183 -389.30975 0 582400 -389.31027 -389.31027 18.743974 50.570781 -9.9639459 15.625088 -389.31027 0 582500 -389.31032 -389.31032 -0.016346208 -0.18208093 -0.8314611 0.96450341 -389.31032 0 582600 -389.31032 -389.31032 0.050308382 0.031124429 0.023338208 0.09646251 -389.31032 0 582700 -389.31032 -389.31032 -0.09235472 -0.1262084 -0.13339348 -0.017462284 -389.31032 0 582800 -389.31032 -389.31032 -0.0040630766 -0.0065784616 -0.0032704932 -0.0023402751 -389.31032 0 582900 -389.31032 -389.31032 5.6064802e-05 0.00025712804 -4.363064e-05 -4.5302999e-05 -389.31032 0 582964 -389.31032 -389.31032 1.8548167e-06 2.6627252e-05 -2.1219697e-05 1.56895e-07 -389.31032 0 Loop time of 0.906298 on 1 procs for 669 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 = -389.309468003 -389.310318145 -389.310318145 Force two-norm initial, final = 0.333687 1.00488e-07 Force max component initial, final = 0.274463 3.23054e-08 Final line search alpha, max atom move = 1 3.23054e-08 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76862 | 0.76862 | 0.76862 | 0.0 | 84.81 Neigh | 0.039856 | 0.039856 | 0.039856 | 0.0 | 4.40 Comm | 0.02736 | 0.02736 | 0.02736 | 0.0 | 3.02 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.0078731 | 0.0078731 | 0.0078731 | 0.0 | 0.87 Other | | 0.06246 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 582964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582964 -389.30799 -389.30799 -262.1619 -317.02017 -125.37825 -344.08727 -389.30799 0 583000 -389.30994 -389.30994 -99.477199 -185.75978 -103.5332 -9.1386203 -389.30994 0 583100 -389.31082 -389.31082 2.6396912 2.0367328 0.20726105 5.6750797 -389.31082 0 583200 -389.31087 -389.31087 0.48914768 0.75560938 0.5076238 0.20420985 -389.31087 0 583300 -389.31087 -389.31087 0.48204052 0.66287496 0.29161904 0.49162755 -389.31087 0 583400 -389.31087 -389.31087 -0.078225906 -0.034736915 -0.049700661 -0.15024014 -389.31087 0 583500 -389.31087 -389.31087 -0.013915372 -0.018910161 -0.0035802657 -0.01925569 -389.31087 0 583529 -389.31087 -389.31087 0.017559593 0.018777636 0.01933984 0.014561304 -389.31087 0 Loop time of 0.799056 on 1 procs for 565 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 = -389.307986578 -389.31087179 -389.31087179 Force two-norm initial, final = 0.592709 3.88718e-05 Force max component initial, final = 0.417507 2.34408e-05 Final line search alpha, max atom move = 1 2.34408e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60993 | 0.60993 | 0.60993 | 0.0 | 76.33 Neigh | 0.068776 | 0.068776 | 0.068776 | 0.0 | 8.61 Comm | 0.025638 | 0.025638 | 0.025638 | 0.0 | 3.21 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.06 Other | | 0.09409 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14393 ave 14393 max 14393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14393 Ave neighs/atom = 124.078 Neighbor list builds = 104 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 : 583529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583529 -389.3183 -389.3183 -259.40295 -294.22314 -106.3128 -377.6729 -389.3183 0 583600 -389.32132 -389.32132 -29.180118 -16.715431 -35.96823 -34.856693 -389.32132 0 583700 -389.3219 -389.3219 0.1780449 0.25056897 -4.5679834 4.8515491 -389.3219 0 583800 -389.32192 -389.32192 -0.20181381 -0.66125956 0.53797307 -0.48215493 -389.32192 0 583900 -389.32192 -389.32192 -0.00051927617 0.001633188 -0.0005600498 -0.0026309667 -389.32192 0 584000 -389.32192 -389.32192 0.00061785503 -0.012027985 0.01478404 -0.00090248997 -389.32192 0 584100 -389.32192 -389.32192 1.2669166e-06 2.3134323e-06 6.6843447e-07 8.1888287e-07 -389.32192 0 584200 -389.32192 -389.32192 1.5272589e-06 4.2650738e-06 -1.164384e-06 1.481087e-06 -389.32192 0 584300 -389.32192 -389.32192 1.352386e-07 1.3845836e-07 1.3701581e-07 1.3024162e-07 -389.32192 0 584400 -389.32192 -389.32192 6.6386645e-09 8.5936916e-09 5.9325102e-09 5.3897917e-09 -389.32192 0 584443 -389.32192 -389.32192 1.9445561e-10 3.7504577e-10 -1.6393941e-11 2.2471499e-10 -389.32192 0 Loop time of 1.2404 on 1 procs for 914 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 = -389.318297774 -389.321917084 -389.321917084 Force two-norm initial, final = 0.601012 1.44654e-12 Force max component initial, final = 0.457886 4.54291e-13 Final line search alpha, max atom move = 1 4.54291e-13 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92056 | 0.92056 | 0.92056 | 0.0 | 74.22 Neigh | 0.11399 | 0.11399 | 0.11399 | 0.0 | 9.19 Comm | 0.04589 | 0.04589 | 0.04589 | 0.0 | 3.70 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.07 Other | | 0.1589 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 Neighbor list builds = 140 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 : 584443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584443 -389.33643 -389.33643 -191.91204 -167.77345 -82.260583 -325.70209 -389.33643 0 584500 -389.33822 -389.33822 -59.378572 -46.466875 -45.266497 -86.402344 -389.33822 0 584600 -389.33859 -389.33859 -6.8628402 0.30469985 1.2762983 -22.169519 -389.33859 0 584700 -389.33863 -389.33863 -0.076103504 -0.071318987 -0.61848767 0.46149614 -389.33863 0 584800 -389.33863 -389.33863 -0.22329844 -0.071616456 -0.62020082 0.021921942 -389.33863 0 584900 -389.33863 -389.33863 0.18641814 0.20972223 0.2225937 0.12693847 -389.33863 0 585000 -389.33863 -389.33863 0.019855656 -0.028188578 0.056599024 0.031156522 -389.33863 0 585100 -389.33863 -389.33863 0.14901675 0.16396574 0.16251492 0.1205696 -389.33863 0 585200 -389.33863 -389.33863 -0.0018531142 -0.09827385 -0.048358228 0.14107274 -389.33863 0 585300 -389.33863 -389.33863 0.0024584192 -0.016386468 0.012467344 0.011294381 -389.33863 0 585326 -389.33863 -389.33863 -9.7624457e-06 -0.0006031759 0.0007165205 -0.00014263194 -389.33863 0 Loop time of 1.19886 on 1 procs for 883 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.33643008 -389.338628663 -389.338628663 Force two-norm initial, final = 0.462831 3.99609e-06 Force max component initial, final = 0.394545 9.83868e-07 Final line search alpha, max atom move = 1 9.83868e-07 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91039 | 0.91039 | 0.91039 | 0.0 | 75.94 Neigh | 0.11114 | 0.11114 | 0.11114 | 0.0 | 9.27 Comm | 0.072042 | 0.072042 | 0.072042 | 0.0 | 6.01 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.07 Other | | 0.1043 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 145 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 : 585326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585326 -389.3544 -389.3544 -156.14956 -96.274132 -63.964766 -308.20979 -389.3544 0 585400 -389.3561 -389.3561 -0.52977702 12.214942 -3.2947874 -10.509486 -389.3561 0 585500 -389.35616 -389.35616 -0.046601966 0.14857014 0.024864454 -0.31324049 -389.35616 0 585600 -389.35617 -389.35617 -0.57057106 -0.79492501 -0.39205074 -0.52473743 -389.35617 0 585700 -389.35617 -389.35617 -0.12382707 -0.12944217 -0.075265893 -0.16677315 -389.35617 0 585800 -389.35617 -389.35617 -0.0033563464 -0.00019219494 -0.0019992563 -0.007877588 -389.35617 0 585849 -389.35617 -389.35617 0.030261942 0.025181358 0.022201127 0.04340334 -389.35617 0 Loop time of 0.698613 on 1 procs for 523 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 = -389.354398047 -389.356165145 -389.356165145 Force two-norm initial, final = 0.408096 6.70178e-05 Force max component initial, final = 0.373162 5.25618e-05 Final line search alpha, max atom move = 1 5.25618e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56742 | 0.56742 | 0.56742 | 0.0 | 81.22 Neigh | 0.05179 | 0.05179 | 0.05179 | 0.0 | 7.41 Comm | 0.012185 | 0.012185 | 0.012185 | 0.0 | 1.74 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.07 Other | | 0.06664 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 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 : 585849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585849 -389.36991 -389.36991 -143.39145 -64.859322 -53.665195 -311.64983 -389.36991 0 585900 -389.37148 -389.37148 -10.080144 -16.420145 -15.613279 1.7929912 -389.37148 0 586000 -389.37165 -389.37165 -2.0180357 3.0675165 -6.6323288 -2.4892948 -389.37165 0 586100 -389.37166 -389.37166 -0.5601647 -1.0252755 -0.61506338 -0.040155192 -389.37166 0 586200 -389.37166 -389.37166 -0.22792777 -0.32504845 -0.13699536 -0.22173951 -389.37166 0 586300 -389.37166 -389.37166 -0.28551955 -0.32563968 0.15213221 -0.68305118 -389.37166 0 586400 -389.37166 -389.37166 0.0041719603 0.015531867 0.0056675918 -0.0086835777 -389.37166 0 586500 -389.37166 -389.37166 0.0041827702 -0.0019975502 0.0038499788 0.010695882 -389.37166 0 586600 -389.37166 -389.37166 -0.011182219 -0.0098304289 -0.012975519 -0.010740708 -389.37166 0 586660 -389.37166 -389.37166 -8.4377288e-06 7.1980543e-05 -0.00013456434 3.7270612e-05 -389.37166 0 Loop time of 1.09056 on 1 procs for 811 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 = -389.369914905 -389.371655792 -389.371655792 Force two-norm initial, final = 0.401529 2.35829e-07 Force max component initial, final = 0.377186 1.62796e-07 Final line search alpha, max atom move = 1 1.62796e-07 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91344 | 0.91344 | 0.91344 | 0.0 | 83.76 Neigh | 0.06332 | 0.06332 | 0.06332 | 0.0 | 5.81 Comm | 0.041173 | 0.041173 | 0.041173 | 0.0 | 3.78 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.07 Other | | 0.07169 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 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 : 586660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586660 -389.38159 -389.38159 -156.12177 -66.913004 -78.353684 -323.09863 -389.38159 0 586700 -389.38335 -389.38335 12.729464 19.217413 5.2564 13.71458 -389.38335 0 586800 -389.38355 -389.38355 0.48981639 0.52925504 0.46201114 0.47818298 -389.38355 0 586900 -389.38355 -389.38355 0.15071828 0.11593844 0.18089862 0.15531777 -389.38355 0 587000 -389.38355 -389.38355 0.054721458 0.10447027 -0.016730837 0.076424938 -389.38355 0 587100 -389.38355 -389.38355 -0.0020896181 -0.0032204082 -0.0012712776 -0.0017771686 -389.38355 0 587200 -389.38355 -389.38355 -5.8094085e-06 4.2695171e-06 4.1791238e-06 -2.5876866e-05 -389.38355 0 587300 -389.38355 -389.38355 -2.6192501e-07 -2.1862551e-07 -3.5405311e-07 -2.1309642e-07 -389.38355 0 587400 -389.38355 -389.38355 -7.2838429e-09 -2.9741685e-08 -8.3673205e-09 1.6257477e-08 -389.38355 0 587500 -389.38355 -389.38355 -9.0902505e-10 -2.0072326e-09 -1.1138076e-09 3.9396509e-10 -389.38355 0 587570 -389.38355 -389.38355 -3.5525244e-09 -6.1170093e-09 -9.3163248e-10 -3.6089313e-09 -389.38355 0 Loop time of 1.22307 on 1 procs for 910 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 = -389.38159332 -389.383547062 -389.383547062 Force two-norm initial, final = 0.42247 1.0668e-11 Force max component initial, final = 0.390917 7.39734e-12 Final line search alpha, max atom move = 1 7.39734e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0491 | 1.0491 | 1.0491 | 0.0 | 85.77 Neigh | 0.049314 | 0.049314 | 0.049314 | 0.0 | 4.03 Comm | 0.021322 | 0.021322 | 0.021322 | 0.0 | 1.74 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.08 Other | | 0.1022 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14538 ave 14538 max 14538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14538 Ave neighs/atom = 125.328 Neighbor list builds = 63 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 : 587570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587570 -389.3914 -389.3914 -268.98729 -211.72125 -169.87089 -425.36974 -389.3914 0 587600 -389.39449 -389.39449 113.50785 89.235641 89.227377 162.06054 -389.39449 0 587700 -389.39532 -389.39532 0.65847701 1.0285781 0.49766625 0.44918665 -389.39532 0 587800 -389.39533 -389.39533 1.0992606 2.2173772 0.67252898 0.40787554 -389.39533 0 587900 -389.39533 -389.39533 0.94600565 1.6830972 1.0025742 0.15234556 -389.39533 0 588000 -389.39533 -389.39533 -0.42300967 -0.70564509 0.10107903 -0.66446295 -389.39533 0 588100 -389.39533 -389.39533 -0.23590627 -0.27619161 -0.11189782 -0.31962939 -389.39533 0 588200 -389.39533 -389.39533 -0.033415516 -0.0025075983 -0.02491687 -0.072822079 -389.39533 0 588300 -389.39533 -389.39533 -0.058694484 -0.12795452 -0.010591717 -0.037537217 -389.39533 0 588400 -389.39533 -389.39533 -0.0080427001 -0.021159935 -0.006084141 0.0031159756 -389.39533 0 588500 -389.39533 -389.39533 -0.00011052757 0.00039217605 -0.00058326424 -0.00014049453 -389.39533 0 588561 -389.39533 -389.39533 9.2577948e-06 1.0499813e-05 9.1991099e-06 8.0744616e-06 -389.39533 0 Loop time of 1.32373 on 1 procs for 991 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 = -389.391398615 -389.395333787 -389.395333787 Force two-norm initial, final = 0.623792 2.36665e-08 Force max component initial, final = 0.514477 1.26898e-08 Final line search alpha, max atom move = 1 1.26898e-08 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0977 | 1.0977 | 1.0977 | 0.0 | 82.93 Neigh | 0.048686 | 0.048686 | 0.048686 | 0.0 | 3.68 Comm | 0.043301 | 0.043301 | 0.043301 | 0.0 | 3.27 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.07 Other | | 0.1329 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14509 ave 14509 max 14509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14509 Ave neighs/atom = 125.078 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 : 588561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588561 -389.41093 -389.41093 -414.77958 -307.14354 -210.46756 -726.72766 -389.41093 0 588600 -389.41974 -389.41974 -76.382158 -37.594946 -154.43562 -37.115907 -389.41974 0 588700 -389.42118 -389.42118 19.080526 12.859304 26.490681 17.891594 -389.42118 0 588800 -389.42123 -389.42123 1.0122689 1.621505 1.8516252 -0.43632341 -389.42123 0 588900 -389.42123 -389.42123 1.1547252 1.4817182 1.2619092 0.72054835 -389.42123 0 589000 -389.42124 -389.42124 -1.0063363 -0.62641771 -1.0371566 -1.3554345 -389.42124 0 589100 -389.42124 -389.42124 -1.0280986 -1.0097857 -0.43664639 -1.6378638 -389.42124 0 589200 -389.42124 -389.42124 -0.18670456 -0.16844852 -0.36595281 -0.025712351 -389.42124 0 589300 -389.42124 -389.42124 -0.3785518 -0.45643171 -0.32704022 -0.35218346 -389.42124 0 589400 -389.42124 -389.42124 -0.02940228 -0.042141184 0.0036999661 -0.049765622 -389.42124 0 589500 -389.42124 -389.42124 -0.0057907036 -0.013599312 -0.015198913 0.011426114 -389.42124 0 589600 -389.42124 -389.42124 0.0035781895 0.0049750714 0.0018760002 0.0038834969 -389.42124 0 589620 -389.42124 -389.42124 0.0083643657 0.013615161 0.015284243 -0.0038063078 -389.42124 0 Loop time of 1.43667 on 1 procs for 1059 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 = -389.410928712 -389.421236763 -389.421236763 Force two-norm initial, final = 1.00149 2.66025e-05 Force max component initial, final = 0.87837 1.8448e-05 Final line search alpha, max atom move = 1 1.8448e-05 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1138 | 1.1138 | 1.1138 | 0.0 | 77.52 Neigh | 0.051872 | 0.051872 | 0.051872 | 0.0 | 3.61 Comm | 0.094849 | 0.094849 | 0.094849 | 0.0 | 6.60 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.07 Other | | 0.1749 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14568 ave 14568 max 14568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14568 Ave neighs/atom = 125.586 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 : 589620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589620 -389.45332 -389.45332 -385.76447 -233.66314 -181.20131 -742.42896 -389.45332 0 589700 -389.46102 -389.46102 12.466188 19.139449 13.831718 4.427397 -389.46102 0 589800 -389.4612 -389.4612 0.54561283 0.30948297 0.98782535 0.33953017 -389.4612 0 589900 -389.46121 -389.46121 0.60972853 0.50656789 0.65926356 0.66335414 -389.46121 0 590000 -389.46121 -389.46121 0.37079942 0.35180643 0.48497221 0.27561961 -389.46121 0 590100 -389.46121 -389.46121 0.002759908 0.0038746962 0.0014203412 0.0029846864 -389.46121 0 590200 -389.46121 -389.46121 0.00017641022 0.0002031548 0.00013656924 0.00018950662 -389.46121 0 590281 -389.46121 -389.46121 -2.3552244e-07 1.1962368e-06 1.6844906e-07 -2.0712532e-06 -389.46121 0 Loop time of 0.960113 on 1 procs for 661 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 = -389.453320131 -389.461208718 -389.461208718 Force two-norm initial, final = 0.981238 3.99192e-09 Force max component initial, final = 0.896331 2.5014e-09 Final line search alpha, max atom move = 1 2.5014e-09 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78922 | 0.78922 | 0.78922 | 0.0 | 82.20 Neigh | 0.06352 | 0.06352 | 0.06352 | 0.0 | 6.62 Comm | 0.017933 | 0.017933 | 0.017933 | 0.0 | 1.87 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.07 Other | | 0.08868 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 130 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 : 590281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590281 -389.50011 -389.50011 -375.53312 -267.50868 -215.29145 -643.79922 -389.50011 0 590300 -389.50451 -389.50451 -21.260667 -21.638057 -21.008497 -21.135448 -389.50451 0 590400 -389.50573 -389.50573 0.45204216 0.46216828 1.7118082 -0.81784996 -389.50573 0 590500 -389.50575 -389.50575 -0.48426678 -0.073568987 -1.0687836 -0.31044774 -389.50575 0 590600 -389.50575 -389.50575 -0.39895239 -0.054726934 -0.56244444 -0.57968579 -389.50575 0 590700 -389.50575 -389.50575 0.32611902 0.54216635 -0.016436783 0.45262749 -389.50575 0 590800 -389.50575 -389.50575 0.12750791 0.17473899 0.15131042 0.056474304 -389.50575 0 590900 -389.50575 -389.50575 0.15121014 0.11384224 0.28304653 0.056741649 -389.50575 0 591000 -389.50575 -389.50575 0.0017196719 0.026213381 -0.0039867841 -0.017067581 -389.50575 0 591022 -389.50575 -389.50575 9.0240405e-05 0.00053432587 0.00031164939 -0.00057525404 -389.50575 0 Loop time of 1.0176 on 1 procs for 741 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 = -389.500111679 -389.505752848 -389.505752848 Force two-norm initial, final = 0.897469 4.7861e-06 Force max component initial, final = 0.776631 1.00094e-06 Final line search alpha, max atom move = 1 1.00094e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80893 | 0.80893 | 0.80893 | 0.0 | 79.49 Neigh | 0.058747 | 0.058747 | 0.058747 | 0.0 | 5.77 Comm | 0.044378 | 0.044378 | 0.044378 | 0.0 | 4.36 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.07 Other | | 0.1047 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 591022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591022 -389.54463 -389.54463 -308.96602 -234.79748 -188.64757 -503.453 -389.54463 0 591100 -389.54796 -389.54796 -11.347233 -21.428986 -21.455728 8.8430159 -389.54796 0 591200 -389.54801 -389.54801 0.12345997 0.081623769 0.12720051 0.16155564 -389.54801 0 591300 -389.54801 -389.54801 0.38931157 0.36339214 0.31234938 0.49219318 -389.54801 0 591400 -389.54801 -389.54801 0.0036499784 0.021879565 0.018303753 -0.029233383 -389.54801 0 591472 -389.54801 -389.54801 1.2863855e-06 1.6936033e-07 -2.697723e-06 6.3875193e-06 -389.54801 0 Loop time of 0.657442 on 1 procs for 450 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 = -389.544627608 -389.548014784 -389.548014784 Force two-norm initial, final = 0.722426 3.46183e-08 Force max component initial, final = 0.606934 7.70058e-09 Final line search alpha, max atom move = 1 7.70058e-09 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49652 | 0.49652 | 0.49652 | 0.0 | 75.52 Neigh | 0.065677 | 0.065677 | 0.065677 | 0.0 | 9.99 Comm | 0.024256 | 0.024256 | 0.024256 | 0.0 | 3.69 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.07 Other | | 0.07047 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 114 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591472 -389.5785 -389.5785 -205.2848 -163.16224 -121.63596 -331.05622 -389.5785 0 591500 -389.57978 -389.57978 22.797424 -22.93422 67.411336 23.915156 -389.57978 0 591600 -389.57993 -389.57993 0.17563251 0.217354 0.21803959 0.091503938 -389.57993 0 591700 -389.57993 -389.57993 0.07691341 -0.18322062 0.037085997 0.37687486 -389.57993 0 591800 -389.57993 -389.57993 0.020941135 0.023944492 0.02831783 0.010561083 -389.57993 0 591832 -389.57993 -389.57993 0.0029976947 -0.027784668 0.025971648 0.010806104 -389.57993 0 Loop time of 0.476339 on 1 procs for 360 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 = -389.578502363 -389.579933519 -389.579933519 Force two-norm initial, final = 0.478813 4.77859e-05 Force max component initial, final = 0.398913 3.34699e-05 Final line search alpha, max atom move = 1 3.34699e-05 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39362 | 0.39362 | 0.39362 | 0.0 | 82.63 Neigh | 0.034296 | 0.034296 | 0.034296 | 0.0 | 7.20 Comm | 0.0136 | 0.0136 | 0.0136 | 0.0 | 2.86 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.07 Other | | 0.03438 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 591832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591832 -389.59593 -389.59593 -107.1231 -104.46759 -60.405442 -156.49626 -389.59593 0 591900 -389.59623 -389.59623 -6.7465954 5.0062529 -19.933724 -5.3123155 -389.59623 0 592000 -389.59623 -389.59623 -0.46156989 -0.98536023 0.70028681 -1.0996362 -389.59623 0 592100 -389.59623 -389.59623 -0.025283331 -0.0044237504 -0.029887097 -0.041539146 -389.59623 0 592200 -389.59623 -389.59623 0.026624385 0.023195465 0.020336369 0.03634132 -389.59623 0 592273 -389.59623 -389.59623 -0.00015735229 0.0018669582 0.0025414592 -0.0048804742 -389.59623 0 Loop time of 0.584342 on 1 procs for 441 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 = -389.595930303 -389.596234961 -389.596234961 Force two-norm initial, final = 0.242625 7.30031e-06 Force max component initial, final = 0.188518 5.87901e-06 Final line search alpha, max atom move = 1 5.87901e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47207 | 0.47207 | 0.47207 | 0.0 | 80.79 Neigh | 0.032911 | 0.032911 | 0.032911 | 0.0 | 5.63 Comm | 0.021447 | 0.021447 | 0.021447 | 0.0 | 3.67 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.07 Other | | 0.05745 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 592273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592273 -389.59562 -389.59562 -20.928596 -54.071237 -13.155253 4.440704 -389.59562 0 592300 -389.59563 -389.59563 0.22418177 0.76348127 0.30854681 -0.39948277 -389.59563 0 592400 -389.59563 -389.59563 0.0095065287 0.039246484 -0.0013277725 -0.0093991254 -389.59563 0 592420 -389.59563 -389.59563 0.023583989 0.010959377 0.027188388 0.032604201 -389.59563 0 Loop time of 0.18575 on 1 procs for 147 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 = -389.595624939 -389.595628348 -389.595628348 Force two-norm initial, final = 0.0673595 5.60478e-05 Force max component initial, final = 0.0651259 3.92678e-05 Final line search alpha, max atom move = 1 3.92678e-05 Iterations, force evaluations = 147 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15705 | 0.15705 | 0.15705 | 0.0 | 84.55 Neigh | 0.0012641 | 0.0012641 | 0.0012641 | 0.0 | 0.68 Comm | 0.0031481 | 0.0031481 | 0.0031481 | 0.0 | 1.69 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.07 Other | | 0.02411 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14637 ave 14637 max 14637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14637 Ave neighs/atom = 126.181 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 : 592420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592420 -389.5799 -389.5799 54.970469 2.6232483 21.46306 140.8251 -389.5799 0 592500 -389.58017 -389.58017 1.0725901 0.18879732 1.8850595 1.1439136 -389.58017 0 592600 -389.58017 -389.58017 0.036328459 0.0045109354 0.11860932 -0.014134873 -389.58017 0 592700 -389.58017 -389.58017 0.0081714161 0.022041304 -0.012785748 0.015258692 -389.58017 0 592792 -389.58017 -389.58017 -1.2751232e-05 -6.7905925e-05 4.6875461e-05 -1.722323e-05 -389.58017 0 Loop time of 0.496457 on 1 procs for 372 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 = -389.579899313 -389.580167863 -389.580167863 Force two-norm initial, final = 0.17782 1.18103e-07 Force max component initial, final = 0.169612 8.17974e-08 Final line search alpha, max atom move = 1 8.17974e-08 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38063 | 0.38063 | 0.38063 | 0.0 | 76.67 Neigh | 0.051407 | 0.051407 | 0.051407 | 0.0 | 10.35 Comm | 0.018918 | 0.018918 | 0.018918 | 0.0 | 3.81 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.07 Other | | 0.04511 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 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 : 592792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592792 -389.55338 -389.55338 125.68617 82.071183 46.590235 248.39709 -389.55338 0 592800 -389.55391 -389.55391 19.664924 20.675989 20.267709 18.051073 -389.55391 0 592900 -389.55416 -389.55416 3.7277473 5.2653293 6.2550487 -0.33713627 -389.55416 0 593000 -389.55417 -389.55417 0.3115167 -0.030974482 0.53408224 0.43144234 -389.55417 0 593100 -389.55417 -389.55417 0.39369021 0.28708055 0.85229966 0.041690421 -389.55417 0 593200 -389.55417 -389.55417 -0.028137391 -0.11445035 -0.078153265 0.10819144 -389.55417 0 593300 -389.55417 -389.55417 0.0037085186 -0.023450143 0.0050048318 0.029570867 -389.55417 0 593391 -389.55417 -389.55417 -0.000122032 -0.0017485826 0.00080276545 0.00057972116 -389.55417 0 Loop time of 0.796907 on 1 procs for 599 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 = -389.553381775 -389.554166733 -389.554166733 Force two-norm initial, final = 0.329606 2.67053e-06 Force max component initial, final = 0.299196 2.10652e-06 Final line search alpha, max atom move = 1 2.10652e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66132 | 0.66132 | 0.66132 | 0.0 | 82.99 Neigh | 0.04804 | 0.04804 | 0.04804 | 0.0 | 6.03 Comm | 0.033659 | 0.033659 | 0.033659 | 0.0 | 4.22 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.07 Other | | 0.05321 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 49 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 : 593391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593391 -389.52208 -389.52208 200.30595 203.72274 66.130739 331.06437 -389.52208 0 593400 -389.52303 -389.52303 133.71054 53.688986 256.16441 91.278213 -389.52303 0 593500 -389.52346 -389.52346 2.1248184 2.1571835 2.2951014 1.9221702 -389.52346 0 593600 -389.52346 -389.52346 -1.3023471 -2.0840901 -0.63156504 -1.1913863 -389.52346 0 593700 -389.52346 -389.52346 -0.1692367 -0.11960799 -0.34582373 -0.042278378 -389.52346 0 593800 -389.52346 -389.52346 0.54104901 0.4165748 0.72603781 0.48053443 -389.52346 0 593900 -389.52346 -389.52346 -0.00086236454 -0.00056374393 -0.00096405589 -0.0010592938 -389.52346 0 593931 -389.52346 -389.52346 9.7058431e-06 -2.2017681e-05 8.8684723e-05 -3.7549512e-05 -389.52346 0 Loop time of 0.733884 on 1 procs for 540 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 = -389.522080184 -389.523458903 -389.523458903 Force two-norm initial, final = 0.485716 1.67059e-07 Force max component initial, final = 0.398839 1.06888e-07 Final line search alpha, max atom move = 1 1.06888e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57367 | 0.57367 | 0.57367 | 0.0 | 78.17 Neigh | 0.042111 | 0.042111 | 0.042111 | 0.0 | 5.74 Comm | 0.034799 | 0.034799 | 0.034799 | 0.0 | 4.74 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.08 Other | | 0.08261 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 593931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593931 -389.49312 -389.49312 285.6984 375.61471 82.827571 398.65293 -389.49312 0 594000 -389.49513 -389.49513 -13.778781 -5.6690859 -19.09385 -16.573407 -389.49513 0 594100 -389.49517 -389.49517 1.1758115 1.3772656 1.2742373 0.87593176 -389.49517 0 594200 -389.49517 -389.49517 0.080425794 0.079784227 -0.12036416 0.28185732 -389.49517 0 594300 -389.49517 -389.49517 -0.38742696 -0.37392748 -0.29599346 -0.49235995 -389.49517 0 594400 -389.49517 -389.49517 0.00088387629 0.0011424338 -0.014801644 0.016310839 -389.49517 0 594500 -389.49517 -389.49517 0.018086759 0.017836491 0.018175152 0.018248633 -389.49517 0 594600 -389.49517 -389.49517 0.0043552117 0.0062364556 -0.00086475721 0.0076939368 -389.49517 0 594700 -389.49517 -389.49517 -7.8960399e-05 -7.0585671e-05 -8.7014468e-05 -7.9281058e-05 -389.49517 0 594800 -389.49517 -389.49517 1.8181112e-08 1.8628069e-08 7.4339397e-09 2.8481328e-08 -389.49517 0 594823 -389.49517 -389.49517 2.088907e-09 -1.9893641e-09 4.0630533e-09 4.1930317e-09 -389.49517 0 Loop time of 1.04898 on 1 procs for 892 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.49311923 -389.495172279 -389.495172279 Force two-norm initial, final = 0.677677 1.98551e-11 Force max component initial, final = 0.480403 5.0534e-12 Final line search alpha, max atom move = 1 5.0534e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89247 | 0.89247 | 0.89247 | 0.0 | 85.08 Neigh | 0.018109 | 0.018109 | 0.018109 | 0.0 | 1.73 Comm | 0.048288 | 0.048288 | 0.048288 | 0.0 | 4.60 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.08 Other | | 0.08914 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 594823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594823 -389.47356 -389.47356 339.07796 494.60048 85.42936 437.20405 -389.47356 0 594900 -389.47599 -389.47599 -16.464999 -14.993783 -18.167833 -16.23338 -389.47599 0 595000 -389.47604 -389.47604 -0.044316367 0.11902564 0.10203156 -0.3540063 -389.47604 0 595100 -389.47604 -389.47604 0.025639992 -0.054654258 0.10118798 0.030386258 -389.47604 0 595200 -389.47604 -389.47604 -0.02830739 -0.0083578964 -0.062369783 -0.014194489 -389.47604 0 595300 -389.47604 -389.47604 -0.0042298693 0.02422023 -0.028665859 -0.0082439791 -389.47604 0 595395 -389.47604 -389.47604 -0.00038122802 -0.001665109 -0.00016661646 0.00068804141 -389.47604 0 Loop time of 0.618375 on 1 procs for 572 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 = -389.473558756 -389.476037975 -389.476037975 Force two-norm initial, final = 0.811121 6.17034e-06 Force max component initial, final = 0.596287 2.00752e-06 Final line search alpha, max atom move = 1 2.00752e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52211 | 0.52211 | 0.52211 | 0.0 | 84.43 Neigh | 0.016444 | 0.016444 | 0.016444 | 0.0 | 2.66 Comm | 0.013437 | 0.013437 | 0.013437 | 0.0 | 2.17 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.09 Other | | 0.06573 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 595395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595395 -389.46396 -389.46396 276.42738 360.25166 57.672978 411.3575 -389.46396 0 595400 -389.46457 -389.46457 342.71788 410.14342 12.5957 605.41451 -389.46457 0 595500 -389.46595 -389.46595 -7.9489172 -10.451128 -9.2004699 -4.195154 -389.46595 0 595600 -389.46596 -389.46596 0.3819245 0.77468079 -0.43877887 0.80987157 -389.46596 0 595700 -389.46596 -389.46596 1.2092246 0.74850842 1.9210241 0.95814122 -389.46596 0 595800 -389.46596 -389.46596 0.13352968 -0.0085652553 0.29984638 0.10930791 -389.46596 0 595900 -389.46596 -389.46596 -0.026515744 -0.0238865 -0.03377291 -0.021887822 -389.46596 0 596000 -389.46596 -389.46596 -0.001899809 -0.00049247869 -0.0033093871 -0.001897561 -389.46596 0 596049 -389.46596 -389.46596 0.00074345033 0.00046918744 0.0011548522 0.00060631133 -389.46596 0 Loop time of 0.875663 on 1 procs for 654 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 = -389.463962666 -389.465959776 -389.465959776 Force two-norm initial, final = 0.669682 2.31874e-06 Force max component initial, final = 0.496198 1.39416e-06 Final line search alpha, max atom move = 1 1.39416e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7232 | 0.7232 | 0.7232 | 0.0 | 82.59 Neigh | 0.055708 | 0.055708 | 0.055708 | 0.0 | 6.36 Comm | 0.03121 | 0.03121 | 0.03121 | 0.0 | 3.56 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.07 Other | | 0.06479 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14614 ave 14614 max 14614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14614 Ave neighs/atom = 125.983 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 : 596049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596049 -389.45849 -389.45849 190.919 146.7472 42.849665 383.16013 -389.45849 0 596100 -389.45987 -389.45987 18.113359 39.169996 12.98766 2.1824201 -389.45987 0 596200 -389.46007 -389.46007 -0.39416921 -0.28819993 -0.50737279 -0.38693492 -389.46007 0 596300 -389.46007 -389.46007 -0.99856612 -0.34785868 -1.9932923 -0.65454734 -389.46007 0 596400 -389.46007 -389.46007 -0.42222812 -0.37375283 -0.45325246 -0.43967906 -389.46007 0 596500 -389.46007 -389.46007 -0.091496572 -0.10798739 -0.13050883 -0.035993493 -389.46007 0 596600 -389.46007 -389.46007 -0.064078126 -0.076716452 -0.084503918 -0.031014009 -389.46007 0 596700 -389.46007 -389.46007 -0.058155249 -0.054127298 -0.054416715 -0.065921734 -389.46007 0 596800 -389.46007 -389.46007 -0.029159452 -0.044998283 -0.023959802 -0.018520271 -389.46007 0 596809 -389.46007 -389.46007 0.014579002 0.016712255 0.014495973 0.012528779 -389.46007 0 Loop time of 1.01675 on 1 procs for 760 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.458485421 -389.460068714 -389.460068714 Force two-norm initial, final = 0.502051 3.11571e-05 Force max component initial, final = 0.462408 2.01773e-05 Final line search alpha, max atom move = 1 2.01773e-05 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84294 | 0.84294 | 0.84294 | 0.0 | 82.91 Neigh | 0.048639 | 0.048639 | 0.048639 | 0.0 | 4.78 Comm | 0.0421 | 0.0421 | 0.0421 | 0.0 | 4.14 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.07 Other | | 0.0822 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14563 ave 14563 max 14563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14563 Ave neighs/atom = 125.543 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 : 596809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596809 -389.45187 -389.45187 154.40619 26.455033 39.629372 397.13417 -389.45187 0 596900 -389.45364 -389.45364 -6.8423111 -9.8254736 -7.86425 -2.8372096 -389.45364 0 597000 -389.45374 -389.45374 -0.66074278 0.24056571 0.20547331 -2.4282674 -389.45374 0 597100 -389.45374 -389.45374 -0.6346051 -0.48224182 0.035806976 -1.4573805 -389.45374 0 597200 -389.45374 -389.45374 0.15701579 1.5216965 0.033398145 -1.0840473 -389.45374 0 597300 -389.45374 -389.45374 0.012548116 -0.0041861101 0.020311595 0.021518864 -389.45374 0 597400 -389.45374 -389.45374 4.7155764e-05 0.0001145432 0.000172643 -0.0001457189 -389.45374 0 597500 -389.45374 -389.45374 9.8687637e-08 9.1954485e-08 1.2156189e-07 8.2546537e-08 -389.45374 0 597600 -389.45374 -389.45374 -4.7069219e-08 -4.1361854e-08 -5.2714306e-08 -4.7131498e-08 -389.45374 0 597630 -389.45374 -389.45374 6.1932069e-09 8.016306e-09 4.9969946e-09 5.5663201e-09 -389.45374 0 Loop time of 1.13784 on 1 procs for 821 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 = -389.451866616 -389.45374216 -389.45374216 Force two-norm initial, final = 0.485742 1.50058e-11 Force max component initial, final = 0.479466 9.6848e-12 Final line search alpha, max atom move = 1 9.6848e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88306 | 0.88306 | 0.88306 | 0.0 | 77.61 Neigh | 0.11617 | 0.11617 | 0.11617 | 0.0 | 10.21 Comm | 0.020733 | 0.020733 | 0.020733 | 0.0 | 1.82 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.07 Other | | 0.117 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14549 ave 14549 max 14549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14549 Ave neighs/atom = 125.422 Neighbor list builds = 146 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 : 597630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597630 -389.44569 -389.44569 171.0925 42.984706 42.38536 427.90744 -389.44569 0 597700 -389.44746 -389.44746 -96.644052 -108.50507 -107.10398 -74.323108 -389.44746 0 597800 -389.44804 -389.44804 -0.16045829 -1.5672908 1.3824028 -0.2964869 -389.44804 0 597900 -389.44804 -389.44804 -0.22717621 -0.21251995 -0.24570932 -0.22329936 -389.44804 0 598000 -389.44804 -389.44804 -0.0090783819 -0.010495305 -0.0072810324 -0.0094588084 -389.44804 0 598088 -389.44804 -389.44804 -2.7673059e-06 4.4194224e-06 -2.1775165e-06 -1.0543824e-05 -389.44804 0 Loop time of 0.70691 on 1 procs for 458 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.445685855 -389.448043471 -389.448043471 Force two-norm initial, final = 0.524518 1.54153e-08 Force max component initial, final = 0.516857 1.27286e-08 Final line search alpha, max atom move = 1 1.27286e-08 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5011 | 0.5011 | 0.5011 | 0.0 | 70.89 Neigh | 0.12598 | 0.12598 | 0.12598 | 0.0 | 17.82 Comm | 0.01769 | 0.01769 | 0.01769 | 0.0 | 2.50 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.06 Other | | 0.06156 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 155 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 : 598088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598088 -389.44057 -389.44057 127.98719 32.668904 30.60778 320.6849 -389.44057 0 598100 -389.44109 -389.44109 1.6100173 2.8920945 2.137288 -0.19933061 -389.44109 0 598200 -389.44156 -389.44156 3.1967046 2.5123758 8.930023 -1.8522849 -389.44156 0 598300 -389.44157 -389.44157 1.9436043 3.8769652 1.4354252 0.51842239 -389.44157 0 598400 -389.44157 -389.44157 1.5872263 0.061603365 2.4170589 2.2830168 -389.44157 0 598500 -389.44159 -389.44159 1.4417042 1.2747913 3.0530243 -0.0027030117 -389.44159 0 598600 -389.44159 -389.44159 -0.053075389 -0.011007262 -0.055114196 -0.093104709 -389.44159 0 598700 -389.44159 -389.44159 -0.0027952404 -0.0029013427 -0.0028714736 -0.002612905 -389.44159 0 598800 -389.44159 -389.44159 2.8085492e-06 -7.0170277e-05 1.3335049e-05 6.5260876e-05 -389.44159 0 598900 -389.44159 -389.44159 8.2132888e-09 8.0710308e-09 8.7890358e-09 7.7797998e-09 -389.44159 0 599000 -389.44159 -389.44159 -2.7224129e-09 -3.0437803e-09 2.5876839e-09 -7.7111422e-09 -389.44159 0 599100 -389.44159 -389.44159 -3.7507404e-09 -2.8692995e-09 -3.6739114e-09 -4.7090102e-09 -389.44159 0 599194 -389.44159 -389.44159 -1.8267501e-09 1.8133557e-09 -5.3547086e-09 -1.9388975e-09 -389.44159 0 Loop time of 1.44233 on 1 procs for 1106 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 = -389.440574803 -389.441587764 -389.441587764 Force two-norm initial, final = 0.392978 7.28662e-12 Force max component initial, final = 0.387561 6.47472e-12 Final line search alpha, max atom move = 1 6.47472e-12 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0743 | 1.0743 | 1.0743 | 0.0 | 74.49 Neigh | 0.086162 | 0.086162 | 0.086162 | 0.0 | 5.97 Comm | 0.12474 | 0.12474 | 0.12474 | 0.0 | 8.65 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.07 Other | | 0.1559 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 102 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 : 599194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599194 -389.43306 -389.43306 14.847922 -138.60616 15.077605 168.07232 -389.43306 0 599200 -389.43317 -389.43317 0.62092557 -1.5412784 4.8319655 -1.4279105 -389.43317 0 599300 -389.4333 -389.4333 -2.5024279 -11.999161 4.6357737 -0.14389621 -389.4333 0 599400 -389.43331 -389.43331 -0.5441055 -0.4642068 -0.6582632 -0.50984649 -389.43331 0 599500 -389.43331 -389.43331 0.015456011 0.063465456 0.052154802 -0.069252224 -389.43331 0 599600 -389.43331 -389.43331 -6.9811888e-06 0.020264993 -0.0080331492 -0.012252787 -389.43331 0 599646 -389.43331 -389.43331 0.0002957757 0.00024363846 0.00011852715 0.0005251615 -389.43331 0 Loop time of 0.596683 on 1 procs for 452 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 = -389.433060103 -389.433309567 -389.433309567 Force two-norm initial, final = 0.265188 3.80404e-06 Force max component initial, final = 0.20319 9.95995e-07 Final line search alpha, max atom move = 1 9.95995e-07 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47345 | 0.47345 | 0.47345 | 0.0 | 79.35 Neigh | 0.0066803 | 0.0066803 | 0.0066803 | 0.0 | 1.12 Comm | 0.04222 | 0.04222 | 0.04222 | 0.0 | 7.08 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.016093 | 0.016093 | 0.016093 | 0.0 | 2.70 Other | | 0.05815 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599646 -389.42719 -389.42719 -97.194477 -318.2543 3.0502697 23.620601 -389.42719 0 599700 -389.42746 -389.42746 -0.95411175 -0.90683231 -0.83738305 -1.1181199 -389.42746 0 599800 -389.42746 -389.42746 0.11890449 0.26777419 0.072068907 0.016870378 -389.42746 0 599886 -389.42746 -389.42746 -0.040678487 -0.038955465 -0.031725123 -0.051354875 -389.42746 0 Loop time of 0.310843 on 1 procs for 240 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.427185468 -389.427458674 -389.427458674 Force two-norm initial, final = 0.388182 9.43149e-05 Force max component initial, final = 0.384783 6.20723e-05 Final line search alpha, max atom move = 1 6.20723e-05 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25833 | 0.25833 | 0.25833 | 0.0 | 83.11 Neigh | 0.014982 | 0.014982 | 0.014982 | 0.0 | 4.82 Comm | 0.0050318 | 0.0050318 | 0.0050318 | 0.0 | 1.62 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.10 Other | | 0.03215 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14615 ave 14615 max 14615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14615 Ave neighs/atom = 125.991 Neighbor list builds = 7 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 : 599886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599886 -389.42748 -389.42748 -206.47635 -463.81115 -20.216189 -135.4017 -389.42748 0 599900 -389.42824 -389.42824 -6.1780872 -14.907405 -1.5269601 -2.0998962 -389.42824 0 600000 -389.42834 -389.42834 -1.737185 -2.5354158 -1.5852556 -1.0908835 -389.42834 0 600100 -389.42834 -389.42834 -0.66043743 -0.34414172 -1.0592423 -0.57792826 -389.42834 0 600200 -389.42834 -389.42834 -0.97124179 -1.5573878 -0.71636092 -0.63997663 -389.42834 0 600300 -389.42834 -389.42834 0.44115519 0.32484608 0.64167714 0.35694234 -389.42834 0 600400 -389.42834 -389.42834 0.0025283167 0.003966388 0.0046552348 -0.0010366729 -389.42834 0 600500 -389.42834 -389.42834 0.00038985503 0.0003502459 0.00039193473 0.00042738446 -389.42834 0 600600 -389.42834 -389.42834 -1.0864207e-05 3.0368541e-06 3.4817301e-05 -7.0446777e-05 -389.42834 0 600668 -389.42834 -389.42834 4.904013e-09 -3.475318e-08 -1.5401907e-08 6.4867126e-08 -389.42834 0 Loop time of 0.975235 on 1 procs for 782 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 = -389.427481674 -389.428341382 -389.428341382 Force two-norm initial, final = 0.588507 1.53245e-10 Force max component initial, final = 0.560683 7.83903e-11 Final line search alpha, max atom move = 1 7.83903e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8614 | 0.8614 | 0.8614 | 0.0 | 88.33 Neigh | 0.01332 | 0.01332 | 0.01332 | 0.0 | 1.37 Comm | 0.024482 | 0.024482 | 0.024482 | 0.0 | 2.51 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.07 Other | | 0.07523 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600668 -389.43589 -389.43589 -197.10844 -389.8231 -14.717122 -186.7851 -389.43589 0 600700 -389.43671 -389.43671 -4.8767962 -11.885014 -11.00618 8.2608056 -389.43671 0 600800 -389.43677 -389.43677 0.0091909718 -0.055683854 0.086609851 -0.0033530811 -389.43677 0 600900 -389.43677 -389.43677 -0.099816081 -0.12922677 -0.039120383 -0.13110109 -389.43677 0 601000 -389.43677 -389.43677 -0.055809297 -0.044239758 -0.10313142 -0.020056711 -389.43677 0 601100 -389.43677 -389.43677 -0.010324915 -0.009752051 -0.012222693 -0.0090000016 -389.43677 0 601200 -389.43677 -389.43677 -0.00092832448 -0.00090577935 -0.0010235105 -0.00085568361 -389.43677 0 601300 -389.43677 -389.43677 -1.2022758e-05 -1.2645919e-05 -1.1148268e-05 -1.2274087e-05 -389.43677 0 601400 -389.43677 -389.43677 7.119531e-09 1.9273557e-07 -3.2544189e-08 -1.3883278e-07 -389.43677 0 601500 -389.43677 -389.43677 1.7732669e-09 -9.6326687e-09 7.9231382e-09 7.0293313e-09 -389.43677 0 601527 -389.43677 -389.43677 -3.7574312e-09 6.6863824e-09 -6.740398e-09 -1.1218278e-08 -389.43677 0 Loop time of 1.14517 on 1 procs for 859 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 = -389.435889592 -389.436770435 -389.436770435 Force two-norm initial, final = 0.527143 1.9122e-11 Force max component initial, final = 0.471082 1.35539e-11 Final line search alpha, max atom move = 1 1.35539e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92862 | 0.92862 | 0.92862 | 0.0 | 81.09 Neigh | 0.032227 | 0.032227 | 0.032227 | 0.0 | 2.81 Comm | 0.0481 | 0.0481 | 0.0481 | 0.0 | 4.20 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.07 Other | | 0.1352 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14541 Ave neighs/atom = 125.353 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 : 601527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601527 -389.44735 -389.44735 -127.10178 -232.70111 10.342293 -158.94652 -389.44735 0 601600 -389.44786 -389.44786 -2.3834299 -11.832656 7.7383672 -3.0560005 -389.44786 0 601700 -389.44786 -389.44786 -0.31335616 -0.73272661 -0.13737361 -0.069968256 -389.44786 0 601800 -389.44786 -389.44786 -0.17505074 -0.42943708 0.30624234 -0.40195748 -389.44786 0 601900 -389.44786 -389.44786 -0.052140557 -0.050004138 0.22258128 -0.32899881 -389.44786 0 602000 -389.44786 -389.44786 -0.0020372761 -0.0074056777 0.015324257 -0.014030408 -389.44786 0 602100 -389.44786 -389.44786 -0.00062672511 -0.0017425705 7.0399644e-05 -0.00020800444 -389.44786 0 602200 -389.44786 -389.44786 -0.00051788117 0.0011495139 -0.0052406708 0.0025375133 -389.44786 0 602300 -389.44786 -389.44786 -1.6384039e-08 -6.9459289e-07 8.0578264e-07 -1.6034187e-07 -389.44786 0 602318 -389.44786 -389.44786 8.753692e-08 -7.1305603e-07 9.8986992e-07 -1.4203129e-08 -389.44786 0 Loop time of 1.0139 on 1 procs for 791 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 = -389.447354139 -389.447863152 -389.447863152 Force two-norm initial, final = 0.344684 2.5363e-09 Force max component initial, final = 0.281121 1.1954e-09 Final line search alpha, max atom move = 1 1.1954e-09 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8365 | 0.8365 | 0.8365 | 0.0 | 82.50 Neigh | 0.016054 | 0.016054 | 0.016054 | 0.0 | 1.58 Comm | 0.050572 | 0.050572 | 0.050572 | 0.0 | 4.99 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.07 Other | | 0.1099 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14541 Ave neighs/atom = 125.353 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 : 602318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602318 -389.45659 -389.45659 -54.805855 -109.2286 40.033573 -95.222541 -389.45659 0 602400 -389.45677 -389.45677 -0.45410105 -0.10245511 -0.93132021 -0.32852784 -389.45677 0 602500 -389.45677 -389.45677 0.5059615 0.70969359 0.26518928 0.54300163 -389.45677 0 602600 -389.45677 -389.45677 0.10757173 0.022885008 -0.01931972 0.3191499 -389.45677 0 602700 -389.45677 -389.45677 0.0047200108 -0.02931073 0.0029520117 0.040518751 -389.45677 0 602800 -389.45677 -389.45677 0.0069554753 0.0060258168 0.0088494559 0.0059911533 -389.45677 0 602900 -389.45677 -389.45677 3.4890911e-05 0.00018610136 5.4035979e-05 -0.00013546461 -389.45677 0 602926 -389.45677 -389.45677 3.0640451e-05 3.6687317e-05 3.76046e-05 1.7629435e-05 -389.45677 0 Loop time of 0.777533 on 1 procs for 608 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 = -389.456590107 -389.456767766 -389.456767766 Force two-norm initial, final = 0.184202 7.12077e-08 Force max component initial, final = 0.13193 4.54103e-08 Final line search alpha, max atom move = 1 4.54103e-08 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63054 | 0.63054 | 0.63054 | 0.0 | 81.09 Neigh | 0.013069 | 0.013069 | 0.013069 | 0.0 | 1.68 Comm | 0.013688 | 0.013688 | 0.013688 | 0.0 | 1.76 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.012759 | 0.012759 | 0.012759 | 0.0 | 1.64 Other | | 0.1074 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14541 Ave neighs/atom = 125.353 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 : 602926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602926 -389.46039 -389.46039 12.545406 -19.700845 74.102853 -16.765791 -389.46039 0 603000 -389.46041 -389.46041 1.3694275 0.89785346 1.1266886 2.0837405 -389.46041 0 603100 -389.46041 -389.46041 0.057812831 0.16262084 -0.080847148 0.091664804 -389.46041 0 603200 -389.46041 -389.46041 0.072274787 0.083555089 0.094883932 0.038385339 -389.46041 0 603300 -389.46041 -389.46041 0.0062965895 -0.01265115 0.015531219 0.016009699 -389.46041 0 603400 -389.46041 -389.46041 0.00083351061 0.00022528177 0.0012520208 0.0010232292 -389.46041 0 603500 -389.46041 -389.46041 7.1957316e-06 7.2195087e-06 8.2206286e-06 6.1470575e-06 -389.46041 0 603600 -389.46041 -389.46041 -3.0957624e-08 -2.2371625e-08 -2.3549178e-08 -4.6952068e-08 -389.46041 0 603631 -389.46041 -389.46041 3.123869e-09 4.7727602e-09 1.5869936e-09 3.0118533e-09 -389.46041 0 Loop time of 0.874838 on 1 procs for 705 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 = -389.460394486 -389.460405387 -389.460405387 Force two-norm initial, final = 0.0949607 9.14914e-12 Force max component initial, final = 0.089496 5.76454e-12 Final line search alpha, max atom move = 1 5.76454e-12 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68922 | 0.68922 | 0.68922 | 0.0 | 78.78 Neigh | 0.0054092 | 0.0054092 | 0.0054092 | 0.0 | 0.62 Comm | 0.031156 | 0.031156 | 0.031156 | 0.0 | 3.56 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.07 Other | | 0.1483 | | | 16.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14541 Ave neighs/atom = 125.353 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 : 603631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603631 -389.45742 -389.45742 81.055249 54.750969 115.74934 72.665436 -389.45742 0 603700 -389.45752 -389.45752 0.67260506 0.74529856 0.60819028 0.66432632 -389.45752 0 603800 -389.45752 -389.45752 -0.21016877 -0.2676097 -0.2011928 -0.16170382 -389.45752 0 603829 -389.45752 -389.45752 0.0076606443 0.0013584063 0.012284677 0.0093388492 -389.45752 0 Loop time of 0.277221 on 1 procs for 198 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.457415208 -389.457520582 -389.457520582 Force two-norm initial, final = 0.179412 1.87809e-05 Force max component initial, final = 0.139795 1.4837e-05 Final line search alpha, max atom move = 1 1.4837e-05 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.213 | 0.213 | 0.213 | 0.0 | 76.83 Neigh | 0.019562 | 0.019562 | 0.019562 | 0.0 | 7.06 Comm | 0.0050917 | 0.0050917 | 0.0050917 | 0.0 | 1.84 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.012443 | 0.012443 | 0.012443 | 0.0 | 4.49 Other | | 0.02709 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14549 ave 14549 max 14549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14549 Ave neighs/atom = 125.422 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 : 603829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603829 -389.44842 -389.44842 140.15832 121.3913 163.93794 135.14571 -389.44842 0 603900 -389.4489 -389.4489 -0.24679776 0.036466668 0.84011004 -1.61697 -389.4489 0 604000 -389.44891 -389.44891 -1.4782978 -0.95808953 -0.75936161 -2.7174423 -389.44891 0 604100 -389.44891 -389.44891 -0.82338032 -1.1614618 -0.10713862 -1.2015405 -389.44891 0 604200 -389.44891 -389.44891 -0.20276549 -0.18404305 -0.30825738 -0.11599603 -389.44891 0 604300 -389.44891 -389.44891 0.02214643 0.028356278 0.008297035 0.029785977 -389.44891 0 604400 -389.44891 -389.44891 0.030231304 0.0060155822 0.044097346 0.040580985 -389.44891 0 604500 -389.44891 -389.44891 0.0047749413 0.0010080551 0.0099836211 0.0033331476 -389.44891 0 604600 -389.44891 -389.44891 0.0070034412 0.0075452528 0.0063156821 0.0071493886 -389.44891 0 604608 -389.44891 -389.44891 -0.0019136738 -0.0020523237 -0.0020351165 -0.0016535811 -389.44891 0 Loop time of 1.00329 on 1 procs for 779 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 = -389.44842227 -389.44891051 -389.44891051 Force two-norm initial, final = 0.300376 4.8458e-06 Force max component initial, final = 0.198018 2.47951e-06 Final line search alpha, max atom move = 1 2.47951e-06 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82443 | 0.82443 | 0.82443 | 0.0 | 82.17 Neigh | 0.020155 | 0.020155 | 0.020155 | 0.0 | 2.01 Comm | 0.017319 | 0.017319 | 0.017319 | 0.0 | 1.73 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.07 Other | | 0.1405 | | | 14.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14541 Ave neighs/atom = 125.353 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 : 604608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604608 -389.43631 -389.43631 176.65398 174.92685 206.00051 149.03457 -389.43631 0 604700 -389.43727 -389.43727 6.197588 13.518515 -2.5969687 7.6712173 -389.43727 0 604800 -389.43727 -389.43727 -0.13842782 0.18209011 0.031485176 -0.62885875 -389.43727 0 604900 -389.43727 -389.43727 -0.14065916 0.1725152 -0.45119665 -0.14329604 -389.43727 0 605000 -389.43727 -389.43727 -0.0016726516 -0.0093508795 0.03711374 -0.032780815 -389.43727 0 605100 -389.43727 -389.43727 -0.0036685888 -0.0043414954 -0.0036290963 -0.0030351746 -389.43727 0 605121 -389.43727 -389.43727 0.00022830585 -0.0019588907 0.013233625 -0.010589817 -389.43727 0 Loop time of 0.66373 on 1 procs for 513 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 = -389.436307281 -389.437274938 -389.437274938 Force two-norm initial, final = 0.380899 2.07169e-05 Force max component initial, final = 0.248883 1.59912e-05 Final line search alpha, max atom move = 1 1.59912e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57214 | 0.57214 | 0.57214 | 0.0 | 86.20 Neigh | 0.016754 | 0.016754 | 0.016754 | 0.0 | 2.52 Comm | 0.023939 | 0.023939 | 0.023939 | 0.0 | 3.61 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.07 Other | | 0.05031 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14525 ave 14525 max 14525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14525 Ave neighs/atom = 125.216 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 : 605121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605121 -389.42371 -389.42371 167.71747 168.79233 200.54019 133.81989 -389.42371 0 605200 -389.42486 -389.42486 0.10446726 9.605929 -6.8876818 -2.4048454 -389.42486 0 605300 -389.42487 -389.42487 0.72911417 0.71226125 0.84898517 0.62609609 -389.42487 0 605400 -389.42487 -389.42487 0.53591181 0.77247758 0.66120421 0.17405363 -389.42487 0 605500 -389.42488 -389.42488 2.2110683 1.5590099 3.8755633 1.1986317 -389.42488 0 605600 -389.42488 -389.42488 0.38106962 0.68744258 -0.1825174 0.63828367 -389.42488 0 605700 -389.42488 -389.42488 0.17004711 0.049641712 0.18301369 0.27748594 -389.42488 0 605800 -389.42488 -389.42488 0.11947631 0.064674279 0.11560645 0.17814818 -389.42488 0 605900 -389.42488 -389.42488 -0.0047744296 -0.022240469 -0.071310647 0.079227828 -389.42488 0 606000 -389.42488 -389.42488 -0.00024302731 -0.00023038411 -0.00022989047 -0.00026880735 -389.42488 0 606100 -389.42488 -389.42488 5.4500997e-07 2.7937626e-06 -7.3463915e-07 -4.2409354e-07 -389.42488 0 606200 -389.42488 -389.42488 -2.3479098e-07 -1.6585017e-07 -4.4899053e-07 -8.953223e-08 -389.42488 0 606300 -389.42488 -389.42488 -2.5689828e-08 -1.9139762e-08 -3.1987735e-08 -2.5941986e-08 -389.42488 0 606400 -389.42488 -389.42488 -7.2750096e-09 -5.9809459e-09 -6.4214259e-09 -9.4226569e-09 -389.42488 0 606500 -389.42488 -389.42488 -1.3016516e-08 -1.4165579e-08 -1.2834495e-08 -1.2049474e-08 -389.42488 0 606533 -389.42488 -389.42488 -4.1320859e-09 -3.7218768e-09 -4.397031e-09 -4.27735e-09 -389.42488 0 Loop time of 1.78542 on 1 procs for 1412 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 = -389.42370798 -389.424875455 -389.424875455 Force two-norm initial, final = 0.366675 1.03289e-11 Force max component initial, final = 0.242365 5.31506e-12 Final line search alpha, max atom move = 1 5.31506e-12 Iterations, force evaluations = 1412 2824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5494 | 1.5494 | 1.5494 | 0.0 | 86.78 Neigh | 0.015333 | 0.015333 | 0.015333 | 0.0 | 0.86 Comm | 0.029942 | 0.029942 | 0.029942 | 0.0 | 1.68 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.0013282 | 0.0013282 | 0.0013282 | 0.0 | 0.07 Other | | 0.1892 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 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 : 606533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606533 -389.41005 -389.41005 135.1277 125.5169 166.06376 113.80245 -389.41005 0 606600 -389.41119 -389.41119 6.362782 5.8665881 7.3470635 5.8746945 -389.41119 0 606700 -389.41122 -389.41122 0.16766515 0.90007792 0.33715532 -0.73423778 -389.41122 0 606800 -389.41122 -389.41122 0.51519435 0.3785897 0.72911259 0.43788077 -389.41122 0 606900 -389.41122 -389.41122 -0.0040629495 -0.0029188989 -0.0088992897 -0.00037065983 -389.41122 0 607000 -389.41122 -389.41122 0.002014762 -0.0052831105 0.0086117836 0.0027156128 -389.41122 0 607100 -389.41122 -389.41122 -5.9298258e-05 -4.9607772e-05 -7.0185265e-05 -5.8101736e-05 -389.41122 0 607184 -389.41122 -389.41122 2.8960159e-06 3.7429572e-06 2.2605714e-06 2.6845191e-06 -389.41122 0 Loop time of 0.801333 on 1 procs for 651 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 = -389.41005293 -389.411220435 -389.411220435 Force two-norm initial, final = 0.301218 6.24455e-09 Force max component initial, final = 0.200765 4.52643e-09 Final line search alpha, max atom move = 1 4.52643e-09 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63615 | 0.63615 | 0.63615 | 0.0 | 79.39 Neigh | 0.047061 | 0.047061 | 0.047061 | 0.0 | 5.87 Comm | 0.014155 | 0.014155 | 0.014155 | 0.0 | 1.77 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.07 Other | | 0.1033 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14508 ave 14508 max 14508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14508 Ave neighs/atom = 125.069 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 : 607184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607184 -389.39643 -389.39643 172.04291 182.08533 188.62871 145.41468 -389.39643 0 607200 -389.39782 -389.39782 -12.775184 -7.562225 -3.2932819 -27.470045 -389.39782 0 607300 -389.398 -389.398 -1.7431117 -1.8470299 -4.5123742 1.130069 -389.398 0 607400 -389.39801 -389.39801 -2.343853 -3.3741516 -0.43705512 -3.2203522 -389.39801 0 607500 -389.39801 -389.39801 -1.1914538 -0.42831767 -1.154825 -1.9912186 -389.39801 0 607600 -389.39801 -389.39801 -0.18420206 -0.18103364 -0.079807679 -0.29176487 -389.39801 0 607700 -389.39801 -389.39801 -0.18989755 -0.17442694 -0.30668672 -0.088578992 -389.39801 0 607800 -389.39801 -389.39801 0.011110537 0.046852376 -0.096780414 0.083259649 -389.39801 0 607900 -389.39801 -389.39801 0.0099407598 0.025859849 0.014610341 -0.01064791 -389.39801 0 608000 -389.39801 -389.39801 0.015502197 0.018839809 0.0048105065 0.022856275 -389.39801 0 608100 -389.39801 -389.39801 1.4566796e-06 3.9110199e-06 1.533216e-06 -1.0741969e-06 -389.39801 0 608135 -389.39801 -389.39801 -3.1686108e-08 -2.1262093e-07 -4.6395362e-07 5.8151623e-07 -389.39801 0 Loop time of 1.22986 on 1 procs for 951 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396429898 -389.398014625 -389.398014625 Force two-norm initial, final = 0.377647 3.48668e-09 Force max component initial, final = 0.228114 9.33264e-10 Final line search alpha, max atom move = 1 9.33264e-10 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97706 | 0.97706 | 0.97706 | 0.0 | 79.44 Neigh | 0.062503 | 0.062503 | 0.062503 | 0.0 | 5.08 Comm | 0.022148 | 0.022148 | 0.022148 | 0.0 | 1.80 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.07 Other | | 0.1671 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14508 ave 14508 max 14508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14508 Ave neighs/atom = 125.069 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 : 608135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608135 -389.38588 -389.38588 167.09255 184.05735 168.66705 148.55324 -389.38588 0 608200 -389.38733 -389.38733 7.5921232 -17.083972 23.253885 16.606457 -389.38733 0 608300 -389.38737 -389.38737 1.8291387 3.1877364 1.58666 0.71301986 -389.38737 0 608400 -389.38737 -389.38737 0.63886778 0.67783509 0.71016823 0.52860002 -389.38737 0 608500 -389.38737 -389.38737 -0.066139493 -0.13252922 -0.11423212 0.048342864 -389.38737 0 608600 -389.38737 -389.38737 0.07142199 0.074591649 0.055929798 0.083744524 -389.38737 0 608700 -389.38737 -389.38737 0.022680883 0.022439433 0.012592675 0.03301054 -389.38737 0 608800 -389.38737 -389.38737 0.0055796466 0.0012836155 -0.011955225 0.027410549 -389.38737 0 608900 -389.38737 -389.38737 0.00014429247 0.00021382706 9.9548856e-05 0.0001195015 -389.38737 0 609000 -389.38737 -389.38737 -2.1633526e-07 -8.3683904e-07 3.5921069e-07 -1.7137743e-07 -389.38737 0 609084 -389.38737 -389.38737 -1.2423536e-09 -3.5408598e-09 6.0572966e-09 -6.2434975e-09 -389.38737 0 Loop time of 1.20107 on 1 procs for 949 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 = -389.38588099 -389.387371761 -389.387371761 Force two-norm initial, final = 0.366593 2.01468e-11 Force max component initial, final = 0.222672 7.55433e-12 Final line search alpha, max atom move = 1 7.55433e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0032 | 1.0032 | 1.0032 | 0.0 | 83.53 Neigh | 0.046664 | 0.046664 | 0.046664 | 0.0 | 3.89 Comm | 0.021126 | 0.021126 | 0.021126 | 0.0 | 1.76 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.07 Other | | 0.1291 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 609084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609084 -389.37538 -389.37538 70.381771 49.927202 74.22085 86.997261 -389.37538 0 609100 -389.37606 -389.37606 -14.447864 1.0716919 -23.800589 -20.614694 -389.37606 0 609200 -389.37615 -389.37615 -2.412595 -3.4545539 -2.179098 -1.6041332 -389.37615 0 609300 -389.37615 -389.37615 -0.20663118 -0.089629994 -0.23316227 -0.29710127 -389.37615 0 609400 -389.37615 -389.37615 -0.42521104 -0.59803142 -0.15420705 -0.52339465 -389.37615 0 609500 -389.37615 -389.37615 -0.0013754352 0.0021191547 -0.0047007673 -0.001544693 -389.37615 0 609600 -389.37615 -389.37615 0.00033556114 0.00019010473 0.0004365942 0.00037998449 -389.37615 0 609601 -389.37615 -389.37615 -0.00056415142 -0.00062635927 -0.00055056878 -0.0005155262 -389.37615 0 Loop time of 0.700807 on 1 procs for 517 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.375381283 -389.37614915 -389.37614915 Force two-norm initial, final = 0.171151 1.48983e-06 Force max component initial, final = 0.105287 7.58203e-07 Final line search alpha, max atom move = 1 7.58203e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52686 | 0.52686 | 0.52686 | 0.0 | 75.18 Neigh | 0.040125 | 0.040125 | 0.040125 | 0.0 | 5.73 Comm | 0.024658 | 0.024658 | 0.024658 | 0.0 | 3.52 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.07 Other | | 0.1085 | | | 15.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609601 -389.36092 -389.36092 46.815894 31.576847 35.269493 73.601342 -389.36092 0 609700 -389.36154 -389.36154 3.7497211 1.8457605 6.7115067 2.6918959 -389.36154 0 609800 -389.36154 -389.36154 -0.30430302 -0.26368353 -0.30829793 -0.34092761 -389.36154 0 609900 -389.36154 -389.36154 -0.04334882 -0.045323931 -0.047439497 -0.037283033 -389.36154 0 609981 -389.36154 -389.36154 -0.0017673902 0.0020682638 -0.0042693053 -0.0031011291 -389.36154 0 Loop time of 0.513674 on 1 procs for 380 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.360918967 -389.361538726 -389.361538726 Force two-norm initial, final = 0.129014 1.35787e-05 Force max component initial, final = 0.0890913 5.16866e-06 Final line search alpha, max atom move = 1 5.16866e-06 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40083 | 0.40083 | 0.40083 | 0.0 | 78.03 Neigh | 0.033844 | 0.033844 | 0.033844 | 0.0 | 6.59 Comm | 0.0097091 | 0.0097091 | 0.0097091 | 0.0 | 1.89 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.07 Other | | 0.06888 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14476 ave 14476 max 14476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14476 Ave neighs/atom = 124.793 Neighbor list builds = 56 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609981 -389.35417 -389.35417 71.550224 18.252886 43.722983 152.6748 -389.35417 0 610000 -389.35438 -389.35438 -6.178759 -9.8021342 3.5414766 -12.275619 -389.35438 0 610100 -389.35452 -389.35452 -5.1218697 -1.8271722 -8.9302259 -4.608211 -389.35452 0 610200 -389.35452 -389.35452 -2.3257181 -1.9384791 -1.9340223 -3.1046528 -389.35452 0 610300 -389.35452 -389.35452 -2.2351869 -1.6090581 -3.0562405 -2.0402623 -389.35452 0 610400 -389.35453 -389.35453 0.70801108 0.92915433 0.74468864 0.45019026 -389.35453 0 610500 -389.35453 -389.35453 0.010078333 0.0082144242 0.016184204 0.0058363701 -389.35453 0 610528 -389.35453 -389.35453 0.0032766294 -0.014249194 0.0095324148 0.014546668 -389.35453 0 Loop time of 0.751844 on 1 procs for 547 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.354173369 -389.354530344 -389.354530344 Force two-norm initial, final = 0.195742 3.42547e-05 Force max component initial, final = 0.184833 1.76081e-05 Final line search alpha, max atom move = 1 1.76081e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6283 | 0.6283 | 0.6283 | 0.0 | 83.57 Neigh | 0.03868 | 0.03868 | 0.03868 | 0.0 | 5.14 Comm | 0.013461 | 0.013461 | 0.013461 | 0.0 | 1.79 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.01 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.07 Other | | 0.07078 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14468 ave 14468 max 14468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14468 Ave neighs/atom = 124.724 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 : 610528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610528 -389.33754 -389.33754 69.143526 67.49305 55.354602 84.582926 -389.33754 0 610600 -389.33819 -389.33819 20.743429 18.199183 27.031294 16.99981 -389.33819 0 610700 -389.33823 -389.33823 0.22294433 0.99594373 -0.035500251 -0.29161049 -389.33823 0 610800 -389.33823 -389.33823 -0.84848898 -0.91290407 -0.74154846 -0.8910144 -389.33823 0 610900 -389.33823 -389.33823 -0.70135104 -0.79542498 -1.1948795 -0.11374869 -389.33823 0 611000 -389.33823 -389.33823 -0.020977853 -0.014949859 -0.038697135 -0.0092865658 -389.33823 0 611100 -389.33823 -389.33823 -0.0076024152 -0.018181557 -0.048912628 0.04428694 -389.33823 0 611200 -389.33823 -389.33823 -0.0038444813 -0.003884856 -0.0059428007 -0.001705787 -389.33823 0 611269 -389.33823 -389.33823 -2.0166885e-06 0.00018855503 -1.0212453e-05 -0.00018439264 -389.33823 0 Loop time of 0.935669 on 1 procs for 741 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 = -389.337539825 -389.338231787 -389.338231787 Force two-norm initial, final = 0.164109 3.0031e-06 Force max component initial, final = 0.10242 6.7764e-07 Final line search alpha, max atom move = 1 6.7764e-07 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79755 | 0.79755 | 0.79755 | 0.0 | 85.24 Neigh | 0.054223 | 0.054223 | 0.054223 | 0.0 | 5.80 Comm | 0.016649 | 0.016649 | 0.016649 | 0.0 | 1.78 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.07 Other | | 0.06642 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 611269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611269 -389.32131 -389.32131 96.634605 127.5103 62.384086 100.00943 -389.32131 0 611300 -389.32202 -389.32202 6.0849145 10.075912 -4.672702 12.851533 -389.32202 0 611400 -389.32213 -389.32213 2.2086399 2.6993778 2.9702412 0.95630075 -389.32213 0 611500 -389.32213 -389.32213 -0.008666349 -0.030456845 -0.48661936 0.49107716 -389.32213 0 611591 -389.32213 -389.32213 0.0015903239 0.0017139516 0.0015475364 0.0015094837 -389.32213 0 Loop time of 0.439896 on 1 procs for 322 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 = -389.321311611 -389.322130855 -389.322130855 Force two-norm initial, final = 0.222242 3.77585e-06 Force max component initial, final = 0.154434 2.07644e-06 Final line search alpha, max atom move = 1 2.07644e-06 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34867 | 0.34867 | 0.34867 | 0.0 | 79.26 Neigh | 0.060828 | 0.060828 | 0.060828 | 0.0 | 13.83 Comm | 0.008008 | 0.008008 | 0.008008 | 0.0 | 1.82 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.07 Other | | 0.02201 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 611591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611591 -389.30837 -389.30837 154.77923 230.5384 82.630287 151.16899 -389.30837 0 611600 -389.30903 -389.30903 -201.35481 -257.56834 -132.11981 -214.37629 -389.30903 0 611700 -389.30979 -389.30979 -0.77937626 -8.1636202 0.34436721 5.4811242 -389.30979 0 611800 -389.3098 -389.3098 -0.21868616 0.26716827 -0.33683351 -0.58639323 -389.3098 0 611900 -389.30981 -389.30981 -0.22712319 0.11631526 -0.38071459 -0.41697023 -389.30981 0 612000 -389.30981 -389.30981 0.076684917 0.22348633 0.1467294 -0.14016098 -389.30981 0 612100 -389.30981 -389.30981 0.017946761 -0.050341744 0.048096254 0.056085774 -389.30981 0 612200 -389.30981 -389.30981 0.096496928 0.076032638 0.12781633 0.08564182 -389.30981 0 612300 -389.30981 -389.30981 -0.0074259089 -0.031457867 0.022973322 -0.013793182 -389.30981 0 612400 -389.30981 -389.30981 0.01232351 0.02064843 -0.0004802493 0.016802348 -389.30981 0 612500 -389.30981 -389.30981 0.00056407373 0.00102422 0.00051982939 0.0001481718 -389.30981 0 612521 -389.30981 -389.30981 -9.838966e-06 -2.541941e-05 -3.0897495e-06 -1.0077382e-06 -389.30981 0 Loop time of 1.15916 on 1 procs for 930 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.308366439 -389.309806039 -389.309806039 Force two-norm initial, final = 0.356664 6.22665e-08 Force max component initial, final = 0.279305 3.08119e-08 Final line search alpha, max atom move = 1 3.08119e-08 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91612 | 0.91612 | 0.91612 | 0.0 | 79.03 Neigh | 0.032624 | 0.032624 | 0.032624 | 0.0 | 2.81 Comm | 0.10316 | 0.10316 | 0.10316 | 0.0 | 8.90 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.07 Other | | 0.1062 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14393 ave 14393 max 14393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14393 Ave neighs/atom = 124.078 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 : 612521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612521 -389.30414 -389.30414 234.69635 346.95954 106.4009 250.72862 -389.30414 0 612600 -389.30689 -389.30689 17.089173 43.774716 -16.523989 24.016793 -389.30689 0 612700 -389.3075 -389.3075 -3.7765368 -5.1945945 -3.1058911 -3.0291248 -389.3075 0 612800 -389.30752 -389.30752 -0.026129716 0.50125237 1.8818178 -2.4614593 -389.30752 0 612900 -389.30752 -389.30752 0.13676385 0.45505169 -0.64482355 0.60006341 -389.30752 0 613000 -389.30752 -389.30752 -0.00044768067 -0.00075773675 -0.0017618637 0.0011765585 -389.30752 0 613092 -389.30752 -389.30752 -0.00025545192 -0.00042150893 -0.00041661625 7.1769415e-05 -389.30752 0 Loop time of 0.808067 on 1 procs for 571 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 = -389.30414121 -389.30752296 -389.30752296 Force two-norm initial, final = 0.540661 7.88691e-07 Force max component initial, final = 0.420598 5.11472e-07 Final line search alpha, max atom move = 1 5.11472e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67469 | 0.67469 | 0.67469 | 0.0 | 83.49 Neigh | 0.049635 | 0.049635 | 0.049635 | 0.0 | 6.14 Comm | 0.040305 | 0.040305 | 0.040305 | 0.0 | 4.99 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.07 Other | | 0.04276 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 101 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 : 613092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613092 -389.31329 -389.31329 185.73371 186.27717 105.33943 265.58452 -389.31329 0 613100 -389.31386 -389.31386 69.026586 73.475707 63.911635 69.692415 -389.31386 0 613200 -389.31498 -389.31498 -0.94883661 -0.92060439 -2.5269917 0.60108624 -389.31498 0 613300 -389.31498 -389.31498 -0.34303723 0.41238036 -0.80043033 -0.64106173 -389.31498 0 613400 -389.31498 -389.31498 -0.79966323 -0.88146155 -0.7087799 -0.80874825 -389.31498 0 613499 -389.31498 -389.31498 -0.00031148378 -0.00039287187 -0.00028251864 -0.00025906083 -389.31498 0 Loop time of 0.592735 on 1 procs for 407 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 = -389.313293549 -389.314982852 -389.314982852 Force two-norm initial, final = 0.417448 8.47002e-07 Force max component initial, final = 0.322288 4.7704e-07 Final line search alpha, max atom move = 1 4.7704e-07 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48966 | 0.48966 | 0.48966 | 0.0 | 82.61 Neigh | 0.045922 | 0.045922 | 0.045922 | 0.0 | 7.75 Comm | 0.011232 | 0.011232 | 0.011232 | 0.0 | 1.89 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.06 Other | | 0.0455 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 613499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613499 -389.32089 -389.32089 59.104582 32.5193 48.528486 96.26596 -389.32089 0 613500 -389.3209 -389.3209 -12.491999 -32.070559 -21.002972 15.597533 -389.3209 0 613600 -389.32101 -389.32101 -0.35049566 1.074497 0.48723503 -2.613219 -389.32101 0 613700 -389.32102 -389.32102 0.11480715 0.05396765 0.14467268 0.14578112 -389.32102 0 613800 -389.32102 -389.32102 0.023835206 -0.082238277 0.10213699 0.051606904 -389.32102 0 613818 -389.32102 -389.32102 0.04421972 0.013830176 0.085628333 0.03320065 -389.32102 0 Loop time of 0.442264 on 1 procs for 319 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 = -389.320892578 -389.321015607 -389.321015607 Force two-norm initial, final = 0.137861 0.000113415 Force max component initial, final = 0.116883 0.000103981 Final line search alpha, max atom move = 1 0.000103981 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33594 | 0.33594 | 0.33594 | 0.0 | 75.96 Neigh | 0.051091 | 0.051091 | 0.051091 | 0.0 | 11.55 Comm | 0.0082138 | 0.0082138 | 0.0082138 | 0.0 | 1.86 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.06 Other | | 0.04667 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 613818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613818 -389.32227 -389.32227 -13.240356 4.8791093 -0.62992376 -43.970252 -389.32227 0 613900 -389.32229 -389.32229 -0.069283069 -0.1648682 0.0088827907 -0.051863799 -389.32229 0 614000 -389.32229 -389.32229 -0.022346018 0.086505318 -0.04447507 -0.1090683 -389.32229 0 614100 -389.32229 -389.32229 0.00056412113 -0.01215918 0.0050467173 0.0088048262 -389.32229 0 614147 -389.32229 -389.32229 -2.1911657e-06 6.4500029e-06 5.8287184e-07 -1.3606372e-05 -389.32229 0 Loop time of 0.440051 on 1 procs for 329 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 = -389.322273198 -389.322288928 -389.322288928 Force two-norm initial, final = 0.0539369 1.64083e-07 Force max component initial, final = 0.0533936 4.4218e-08 Final line search alpha, max atom move = 1 4.4218e-08 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32532 | 0.32532 | 0.32532 | 0.0 | 73.93 Neigh | 0.025819 | 0.025819 | 0.025819 | 0.0 | 5.87 Comm | 0.011692 | 0.011692 | 0.011692 | 0.0 | 2.66 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.07 Other | | 0.07685 | | | 17.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 614147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614147 -389.31823 -389.31823 -62.144155 -17.129746 -41.796438 -127.50628 -389.31823 0 614200 -389.3184 -389.3184 6.2290331 7.8630647 7.5421748 3.2818597 -389.3184 0 614300 -389.31841 -389.31841 -0.73877794 -1.3761127 -0.4060708 -0.43415037 -389.31841 0 614400 -389.31841 -389.31841 -0.012312558 0.046322488 -0.13090731 0.047647145 -389.31841 0 614490 -389.31841 -389.31841 0.00037414482 0.00023546298 0.0003495992 0.00053737228 -389.31841 0 Loop time of 0.493171 on 1 procs for 343 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 = -389.318232899 -389.318413412 -389.318413412 Force two-norm initial, final = 0.165318 1.49466e-06 Force max component initial, final = 0.154828 6.5258e-07 Final line search alpha, max atom move = 1 6.5258e-07 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37907 | 0.37907 | 0.37907 | 0.0 | 76.86 Neigh | 0.043285 | 0.043285 | 0.043285 | 0.0 | 8.78 Comm | 0.021012 | 0.021012 | 0.021012 | 0.0 | 4.26 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.06 Other | | 0.04943 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 614490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614490 -389.31027 -389.31027 -128.19904 -83.005066 -98.123211 -203.46884 -389.31027 0 614500 -389.31057 -389.31057 62.569799 31.261283 41.73485 114.71326 -389.31057 0 614600 -389.31095 -389.31095 2.1131823 1.5374802 2.6133639 2.1887027 -389.31095 0 614700 -389.31095 -389.31095 0.49815615 0.61649541 0.49330561 0.38466742 -389.31095 0 614800 -389.31095 -389.31095 -0.039203497 0.080634053 -0.0076307001 -0.19061385 -389.31095 0 614900 -389.31095 -389.31095 0.0018064242 0.017415918 0.0098750096 -0.021871655 -389.31095 0 615000 -389.31095 -389.31095 0.02297231 0.021007941 0.023178481 0.024730509 -389.31095 0 615066 -389.31095 -389.31095 -0.003306805 -0.0014576601 -0.0031906909 -0.005272064 -389.31095 0 Loop time of 0.749911 on 1 procs for 576 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 = -389.310269501 -389.310949051 -389.310949051 Force two-norm initial, final = 0.294564 9.83819e-06 Force max component initial, final = 0.247032 6.40161e-06 Final line search alpha, max atom move = 1 6.40161e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57646 | 0.57646 | 0.57646 | 0.0 | 76.87 Neigh | 0.029569 | 0.029569 | 0.029569 | 0.0 | 3.94 Comm | 0.076462 | 0.076462 | 0.076462 | 0.0 | 10.20 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.06 Other | | 0.06684 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 615066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615066 -389.30482 -389.30482 -264.3504 -322.62037 -127.80929 -342.62153 -389.30482 0 615100 -389.3072 -389.3072 9.7593929 16.70631 2.5485944 10.023274 -389.3072 0 615200 -389.30806 -389.30806 -5.4832383 -12.293516 0.84593985 -5.002139 -389.30806 0 615300 -389.30817 -389.30817 0.072650464 0.33571682 0.18161618 -0.29938161 -389.30817 0 615400 -389.30817 -389.30817 0.52395798 1.1824441 -0.64114266 1.0305725 -389.30817 0 615500 -389.30818 -389.30818 0.079359632 0.063299937 0.14981479 0.024964165 -389.30818 0 615600 -389.30818 -389.30818 0.053847118 0.013476855 0.071294027 0.076770472 -389.30818 0 615700 -389.30818 -389.30818 0.011889739 0.030496744 0.013388633 -0.0082161588 -389.30818 0 615800 -389.30818 -389.30818 0.008056059 -0.081942752 -0.0058093591 0.11192029 -389.30818 0 615900 -389.30818 -389.30818 -3.0878331e-05 -2.4010452e-05 -3.4331467e-05 -3.4293074e-05 -389.30818 0 615905 -389.30818 -389.30818 1.9509938e-07 7.5414454e-06 -2.9953492e-06 -3.9607981e-06 -389.30818 0 Loop time of 1.10159 on 1 procs for 839 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 = -389.304820889 -389.308175349 -389.308175349 Force two-norm initial, final = 0.596685 7.73554e-08 Force max component initial, final = 0.415839 1.89625e-08 Final line search alpha, max atom move = 1 1.89625e-08 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91463 | 0.91463 | 0.91463 | 0.0 | 83.03 Neigh | 0.092716 | 0.092716 | 0.092716 | 0.0 | 8.42 Comm | 0.019797 | 0.019797 | 0.019797 | 0.0 | 1.80 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.07 Other | | 0.07353 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14393 ave 14393 max 14393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14393 Ave neighs/atom = 124.078 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 : 615905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615905 -389.31335 -389.31335 -270.76851 -296.34897 -121.9744 -393.98216 -389.31335 0 616000 -389.3175 -389.3175 -4.6058017 -3.3349852 -27.754772 17.272352 -389.3175 0 616100 -389.31771 -389.31771 -0.2731917 -0.093394217 -0.3568928 -0.36928808 -389.31771 0 616200 -389.31771 -389.31771 0.22846005 0.3914747 -0.046484682 0.34039013 -389.31771 0 616300 -389.31771 -389.31771 0.10944652 -0.15361235 -0.23136444 0.71331636 -389.31771 0 616400 -389.31771 -389.31771 0.024606166 -0.053504513 0.25099928 -0.12367627 -389.31771 0 616500 -389.31771 -389.31771 -0.084836151 -0.17444143 0.021805003 -0.10187203 -389.31771 0 616600 -389.31771 -389.31771 0.11059897 0.058910879 0.1937977 0.07908832 -389.31771 0 616700 -389.31771 -389.31771 -0.0056346713 -0.004429106 -0.0027058797 -0.0097690283 -389.31771 0 616800 -389.31771 -389.31771 -9.7094751e-05 2.0957554e-05 -0.00017898479 -0.00013325702 -389.31771 0 616853 -389.31771 -389.31771 -9.3919444e-05 0.00033592942 -8.138516e-05 -0.00053630259 -389.31771 0 Loop time of 1.26497 on 1 procs for 948 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 = -389.313350024 -389.317713724 -389.317713724 Force two-norm initial, final = 0.622342 8.93708e-07 Force max component initial, final = 0.47772 6.50583e-07 Final line search alpha, max atom move = 1 6.50583e-07 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0371 | 1.0371 | 1.0371 | 0.0 | 81.99 Neigh | 0.098787 | 0.098787 | 0.098787 | 0.0 | 7.81 Comm | 0.050187 | 0.050187 | 0.050187 | 0.0 | 3.97 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.07 Other | | 0.07788 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 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 : 616853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616853 -389.33109 -389.33109 -198.34289 -166.06195 -96.117288 -332.84943 -389.33109 0 616900 -389.33307 -389.33307 -1.9164981 0.11886696 -0.72382132 -5.14454 -389.33307 0 617000 -389.33337 -389.33337 1.5423021 1.8884859 2.0244383 0.71398216 -389.33337 0 617100 -389.33337 -389.33337 1.3649372 1.5963549 0.59243272 1.906024 -389.33337 0 617200 -389.33337 -389.33337 0.2089186 0.59353719 -0.032346017 0.065564635 -389.33337 0 617300 -389.33337 -389.33337 0.39517436 0.12552833 0.40995164 0.65004312 -389.33337 0 617400 -389.33337 -389.33337 0.15370066 0.078417619 0.26749348 0.11519089 -389.33337 0 617500 -389.33337 -389.33337 0.23832198 0.265272 0.072151064 0.37754287 -389.33337 0 617600 -389.33337 -389.33337 -0.043994583 -0.052488318 -0.064935687 -0.014559744 -389.33337 0 617700 -389.33337 -389.33337 0.0072992981 0.020117489 0.075224385 -0.073443979 -389.33337 0 617800 -389.33337 -389.33337 0.0047786777 -0.026356351 -0.0028401779 0.043532562 -389.33337 0 617900 -389.33337 -389.33337 0.054528881 0.035711316 0.11539724 0.012478085 -389.33337 0 618000 -389.33337 -389.33337 -0.011545091 -0.010270094 -0.015926396 -0.0084387812 -389.33337 0 618100 -389.33337 -389.33337 -1.7289025e-07 -5.7362938e-07 1.1537115e-06 -1.0987529e-06 -389.33337 0 618133 -389.33337 -389.33337 3.7326866e-08 -1.7374625e-07 1.348564e-07 1.5087044e-07 -389.33337 0 Loop time of 1.68225 on 1 procs for 1280 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 = -389.331088988 -389.333373322 -389.333373322 Force two-norm initial, final = 0.473644 5.16852e-10 Force max component initial, final = 0.403211 2.10343e-10 Final line search alpha, max atom move = 1 2.10343e-10 Iterations, force evaluations = 1280 2560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4078 | 1.4078 | 1.4078 | 0.0 | 83.68 Neigh | 0.056417 | 0.056417 | 0.056417 | 0.0 | 3.35 Comm | 0.061754 | 0.061754 | 0.061754 | 0.0 | 3.67 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0011814 | 0.0011814 | 0.0011814 | 0.0 | 0.07 Other | | 0.1549 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 124 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 : 618133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618133 -389.34817 -389.34817 -164.23002 -97.137579 -79.337781 -316.21468 -389.34817 0 618200 -389.34995 -389.34995 5.3346586 5.7220589 5.2034503 5.0784667 -389.34995 0 618300 -389.35001 -389.35001 -1.8165368 -4.5067328 -0.00213448 -0.94074316 -389.35001 0 618400 -389.35001 -389.35001 -0.27409816 -0.24696049 -0.28850518 -0.28682881 -389.35001 0 618500 -389.35001 -389.35001 -0.013183139 0.0012753883 0.0033702253 -0.04419503 -389.35001 0 618600 -389.35001 -389.35001 -0.053692623 -0.01178644 -0.22897414 0.079682709 -389.35001 0 618700 -389.35001 -389.35001 -0.046456261 -0.06830534 0.040207808 -0.11127125 -389.35001 0 618800 -389.35001 -389.35001 -0.005342251 0.023358411 -0.029973995 -0.0094111695 -389.35001 0 618900 -389.35001 -389.35001 -6.0140842e-06 -0.0003669748 -0.00024972001 0.00059865256 -389.35001 0 619000 -389.35001 -389.35001 6.3341866e-05 6.8338352e-05 6.3518594e-05 5.8168653e-05 -389.35001 0 619100 -389.35001 -389.35001 -5.8746171e-08 -4.9184967e-08 -5.4986143e-08 -7.2067404e-08 -389.35001 0 619108 -389.35001 -389.35001 6.0581178e-08 6.68062e-08 5.6737646e-08 5.8199687e-08 -389.35001 0 Loop time of 1.24438 on 1 procs for 975 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 = -389.348166299 -389.350013768 -389.350013768 Force two-norm initial, final = 0.421787 1.31003e-10 Force max component initial, final = 0.382858 8.08445e-11 Final line search alpha, max atom move = 1 8.08445e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0629 | 1.0629 | 1.0629 | 0.0 | 85.42 Neigh | 0.043208 | 0.043208 | 0.043208 | 0.0 | 3.47 Comm | 0.069796 | 0.069796 | 0.069796 | 0.0 | 5.61 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.07 Other | | 0.06738 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 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 : 619108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619108 -389.36322 -389.36322 -168.53724 -71.742759 -100.9858 -332.88317 -389.36322 0 619200 -389.36519 -389.36519 -0.51525076 0.62261382 0.09419159 -2.2625577 -389.36519 0 619300 -389.36521 -389.36521 -0.33149985 -0.43755798 -0.21714061 -0.33980095 -389.36521 0 619400 -389.36521 -389.36521 -0.2455849 -0.15326766 -0.51611395 -0.067373109 -389.36521 0 619500 -389.36521 -389.36521 -0.025963594 -0.0264597 -0.023671845 -0.027759238 -389.36521 0 619600 -389.36521 -389.36521 0.00049331401 0.0014229609 0.0088732938 -0.0088163127 -389.36521 0 619700 -389.36521 -389.36521 0.0017658754 0.00042009834 0.00019205013 0.0046854777 -389.36521 0 619800 -389.36521 -389.36521 -0.00040364742 -0.00095554411 -0.001026905 0.00077150682 -389.36521 0 619900 -389.36521 -389.36521 3.0279129e-07 -8.9071998e-07 2.6936704e-06 -8.9457657e-07 -389.36521 0 620000 -389.36521 -389.36521 2.4193767e-08 3.6620206e-08 3.9741983e-08 -3.7808868e-09 -389.36521 0 620073 -389.36521 -389.36521 -1.6799562e-08 -1.869182e-08 -1.6986908e-08 -1.4719959e-08 -389.36521 0 Loop time of 1.26027 on 1 procs for 965 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 = -389.363216863 -389.365213489 -389.365213489 Force two-norm initial, final = 0.441326 4.46759e-11 Force max component initial, final = 0.402884 2.26103e-11 Final line search alpha, max atom move = 1 2.26103e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0034 | 1.0034 | 1.0034 | 0.0 | 79.61 Neigh | 0.06143 | 0.06143 | 0.06143 | 0.0 | 4.87 Comm | 0.037657 | 0.037657 | 0.037657 | 0.0 | 2.99 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.07 Other | | 0.1568 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 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 : 620073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620073 -389.37559 -389.37559 -182.72959 -65.759704 -134.05376 -348.37529 -389.37559 0 620100 -389.37754 -389.37754 111.00366 170.75955 108.14654 54.10489 -389.37754 0 620200 -389.37782 -389.37782 0.67546879 -2.7491777 6.2195847 -1.4440006 -389.37782 0 620300 -389.37784 -389.37784 -0.12387573 -0.21979575 -0.059171336 -0.092660106 -389.37784 0 620400 -389.37784 -389.37784 -0.022245399 -0.056408456 0.11447253 -0.12480027 -389.37784 0 620500 -389.37784 -389.37784 0.00076538927 0.00098127963 0.00080316019 0.000511728 -389.37784 0 620556 -389.37784 -389.37784 7.9611615e-08 -1.2863002e-06 -5.4901244e-07 2.0741475e-06 -389.37784 0 Loop time of 0.651593 on 1 procs for 483 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 = -389.375589185 -389.377835624 -389.377835624 Force two-norm initial, final = 0.471385 1.35098e-08 Force max component initial, final = 0.421477 3.16496e-09 Final line search alpha, max atom move = 1 3.16496e-09 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48468 | 0.48468 | 0.48468 | 0.0 | 74.38 Neigh | 0.077631 | 0.077631 | 0.077631 | 0.0 | 11.91 Comm | 0.028445 | 0.028445 | 0.028445 | 0.0 | 4.37 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.07 Other | | 0.06031 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 95 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 : 620556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620556 -389.38603 -389.38603 -273.3471 -179.40517 -186.3653 -454.27082 -389.38603 0 620600 -389.38992 -389.38992 -32.830224 -93.423635 31.645059 -36.712096 -389.38992 0 620700 -389.39032 -389.39032 -1.1435369 14.97033 -17.024931 -1.3760091 -389.39032 0 620800 -389.39038 -389.39038 0.084948673 0.46210692 0.037591806 -0.24485271 -389.39038 0 620893 -389.39038 -389.39038 -0.00040654911 -0.0013288632 0.0015050039 -0.001395788 -389.39038 0 Loop time of 0.481268 on 1 procs for 337 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 = -389.386025765 -389.390382736 -389.390382736 Force two-norm initial, final = 0.6461 4.77689e-06 Force max component initial, final = 0.549382 1.81878e-06 Final line search alpha, max atom move = 1 1.81878e-06 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33763 | 0.33763 | 0.33763 | 0.0 | 70.15 Neigh | 0.05068 | 0.05068 | 0.05068 | 0.0 | 10.53 Comm | 0.024544 | 0.024544 | 0.024544 | 0.0 | 5.10 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.07 Other | | 0.06804 | | | 14.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14561 ave 14561 max 14561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14561 Ave neighs/atom = 125.526 Neighbor list builds = 54 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620893 -389.40713 -389.40713 -432.70529 -312.94555 -216.51863 -768.6517 -389.40713 0 620900 -389.41165 -389.41165 -24.749804 16.794733 52.271116 -143.31526 -389.41165 0 621000 -389.41786 -389.41786 22.737944 -1.726583 61.531294 8.4091205 -389.41786 0 621100 -389.41793 -389.41793 -0.77126423 -2.5126855 -1.1658306 1.3647235 -389.41793 0 621200 -389.41794 -389.41794 -0.0064724736 0.013822128 0.015048202 -0.048287751 -389.41794 0 621300 -389.41794 -389.41794 -8.9510611e-06 0.00021039095 -0.00037047284 0.0001332287 -389.41794 0 621400 -389.41794 -389.41794 -5.8582089e-07 -3.2562552e-05 4.7916239e-05 -1.711115e-05 -389.41794 0 621500 -389.41794 -389.41794 4.1311525e-07 3.6084946e-07 6.7532485e-08 8.1096381e-07 -389.41794 0 621540 -389.41794 -389.41794 3.3152085e-09 3.0741777e-09 7.9863208e-09 -1.1148728e-09 -389.41794 0 Loop time of 0.901415 on 1 procs for 647 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 = -389.40712616 -389.417936308 -389.417936308 Force two-norm initial, final = 1.05184 2.89612e-11 Force max component initial, final = 0.928925 9.63831e-12 Final line search alpha, max atom move = 1 9.63831e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74551 | 0.74551 | 0.74551 | 0.0 | 82.70 Neigh | 0.067297 | 0.067297 | 0.067297 | 0.0 | 7.47 Comm | 0.016445 | 0.016445 | 0.016445 | 0.0 | 1.82 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.06 Other | | 0.07148 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 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 : 621540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621540 -389.45222 -389.45222 -424.32641 -291.09426 -207.77209 -774.11289 -389.45222 0 621600 -389.46035 -389.46035 -28.063141 -71.041832 24.277242 -37.424834 -389.46035 0 621700 -389.46072 -389.46072 -0.50961752 -2.5988369 -0.11044586 1.1804302 -389.46072 0 621800 -389.46072 -389.46072 6.7700098 1.7642872 6.2700321 12.27571 -389.46072 0 621900 -389.46072 -389.46072 -0.0072204604 -0.0035863118 -0.003002796 -0.015072273 -389.46072 0 621928 -389.46072 -389.46072 -0.0042174255 -0.0055051736 -0.0052818549 -0.0018652478 -389.46072 0 Loop time of 0.567812 on 1 procs for 388 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.452215569 -389.46072117 -389.46072117 Force two-norm initial, final = 1.04722 1.42629e-05 Force max component initial, final = 0.934471 6.63924e-06 Final line search alpha, max atom move = 1 6.63924e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41544 | 0.41544 | 0.41544 | 0.0 | 73.16 Neigh | 0.069396 | 0.069396 | 0.069396 | 0.0 | 12.22 Comm | 0.010999 | 0.010999 | 0.010999 | 0.0 | 1.94 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.07 Other | | 0.0715 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 107 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 : 621928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621928 -389.50452 -389.50452 -398.76873 -301.90287 -223.75456 -670.64878 -389.50452 0 622000 -389.51046 -389.51046 40.172143 -26.505588 69.989416 77.032602 -389.51046 0 622100 -389.51059 -389.51059 -3.157542 -1.1251778 -3.2526995 -5.0947486 -389.51059 0 622200 -389.51059 -389.51059 -1.4408973 0.14955393 -2.266754 -2.2054918 -389.51059 0 622300 -389.51059 -389.51059 0.74351627 -3.129436 -0.10688202 5.4668668 -389.51059 0 622400 -389.5106 -389.5106 0.05069601 0.019875449 0.072838174 0.059374407 -389.5106 0 622500 -389.5106 -389.5106 0.029531728 0.03286814 0.032163945 0.023563099 -389.5106 0 622600 -389.5106 -389.5106 0.014170892 0.026060509 -0.0080368095 0.024488977 -389.5106 0 622700 -389.5106 -389.5106 5.1560335e-05 2.1181362e-05 -0.00065007037 0.00078357002 -389.5106 0 622758 -389.5106 -389.5106 2.7093426e-06 1.1578856e-05 5.8709626e-06 -9.3217903e-06 -389.5106 0 Loop time of 1.09354 on 1 procs for 830 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 = -389.504518422 -389.510597392 -389.510597392 Force two-norm initial, final = 0.945982 2.01456e-08 Force max component initial, final = 0.808886 1.39559e-08 Final line search alpha, max atom move = 1 1.39559e-08 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87786 | 0.87786 | 0.87786 | 0.0 | 80.28 Neigh | 0.064869 | 0.064869 | 0.064869 | 0.0 | 5.93 Comm | 0.035714 | 0.035714 | 0.035714 | 0.0 | 3.27 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.07 Other | | 0.1142 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 622758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622758 -389.55459 -389.55459 -301.52615 -223.46149 -164.62924 -516.48774 -389.55459 0 622800 -389.55783 -389.55783 -47.161295 -73.056959 -40.693178 -27.733747 -389.55783 0 622900 -389.55813 -389.55813 3.9372276 4.0653966 4.5535955 3.1926906 -389.55813 0 623000 -389.55813 -389.55813 0.30701128 -0.19314424 0.55343902 0.56073907 -389.55813 0 623100 -389.55813 -389.55813 0.10412549 0.33765597 -0.20823108 0.18295158 -389.55813 0 623200 -389.55813 -389.55813 -0.0062579362 -0.0078230115 -0.007208233 -0.0037425641 -389.55813 0 623300 -389.55813 -389.55813 -0.0016230877 -0.0017375559 -0.0014177898 -0.0017139175 -389.55813 0 623352 -389.55813 -389.55813 -0.00039357032 -0.00096916953 4.0614495e-05 -0.00025215592 -389.55813 0 Loop time of 0.812991 on 1 procs for 594 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 = -389.554591255 -389.558134992 -389.558134992 Force two-norm initial, final = 0.723277 1.23599e-06 Force max component initial, final = 0.622537 1.1676e-06 Final line search alpha, max atom move = 1 1.1676e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64079 | 0.64079 | 0.64079 | 0.0 | 78.82 Neigh | 0.06438 | 0.06438 | 0.06438 | 0.0 | 7.92 Comm | 0.018484 | 0.018484 | 0.018484 | 0.0 | 2.27 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.07 Other | | 0.0887 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 623352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623352 -389.59284 -389.59284 -196.70217 -149.55609 -95.455422 -345.09501 -389.59284 0 623400 -389.59433 -389.59433 -55.681022 -106.62949 -36.371699 -24.041874 -389.59433 0 623500 -389.5944 -389.5944 1.241799 0.081817108 2.8015106 0.84206944 -389.5944 0 623600 -389.59441 -389.59441 -0.62031027 -0.55551186 -0.66461717 -0.64080177 -389.59441 0 623700 -389.59441 -389.59441 -0.0053401121 -0.0087075754 -0.0085337311 0.0012209703 -389.59441 0 623800 -389.59441 -389.59441 0.00022050982 0.00033906219 0.00022513222 9.7335036e-05 -389.59441 0 623845 -389.59441 -389.59441 -1.1155202e-05 -1.2232375e-05 -9.3793629e-06 -1.1853867e-05 -389.59441 0 Loop time of 0.715551 on 1 procs for 493 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 = -389.592844659 -389.594409833 -389.594409833 Force two-norm initial, final = 0.479394 2.61674e-08 Force max component initial, final = 0.415765 1.47331e-08 Final line search alpha, max atom move = 1 1.47331e-08 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53281 | 0.53281 | 0.53281 | 0.0 | 74.46 Neigh | 0.080942 | 0.080942 | 0.080942 | 0.0 | 11.31 Comm | 0.017558 | 0.017558 | 0.017558 | 0.0 | 2.45 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.06 Other | | 0.0837 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 623845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623845 -389.61376 -389.61376 -103.06669 -96.978974 -38.636376 -173.58473 -389.61376 0 623900 -389.61412 -389.61412 -3.2821325 -12.405165 2.0186286 0.54013899 -389.61412 0 624000 -389.61414 -389.61414 1.108547 1.2613703 -0.18093206 2.2452029 -389.61414 0 624100 -389.61414 -389.61414 -0.0017541153 -0.001461367 -0.0024086845 -0.0013922944 -389.61414 0 624200 -389.61414 -389.61414 0.00019143068 0.00019452573 0.00019117337 0.00018859293 -389.61414 0 624300 -389.61414 -389.61414 -8.1057006e-08 -9.2466211e-08 -8.8334801e-08 -6.2370007e-08 -389.61414 0 624322 -389.61414 -389.61414 -4.4859699e-09 3.8991245e-08 -5.9185395e-08 6.7362399e-09 -389.61414 0 Loop time of 0.38299 on 1 procs for 477 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.613756247 -389.614142486 -389.614142486 Force two-norm initial, final = 0.249797 1.7542e-10 Force max component initial, final = 0.209075 7.12728e-11 Final line search alpha, max atom move = 1 7.12728e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32013 | 0.32013 | 0.32013 | 0.0 | 83.59 Neigh | 0.017703 | 0.017703 | 0.017703 | 0.0 | 4.62 Comm | 0.011409 | 0.011409 | 0.011409 | 0.0 | 2.98 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.11 Other | | 0.03322 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 624322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624322 -389.61605 -389.61605 -20.571486 -52.027872 4.4611424 -14.147728 -389.61605 0 624400 -389.61606 -389.61606 0.65440511 1.079143 0.43720741 0.44686492 -389.61606 0 624500 -389.61606 -389.61606 0.077197517 0.039497152 0.14466737 0.047428025 -389.61606 0 624576 -389.61606 -389.61606 0.0036016781 0.0065016542 0.0064085821 -0.0021052021 -389.61606 0 Loop time of 0.155053 on 1 procs for 254 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 = -389.616054402 -389.616057964 -389.616057964 Force two-norm initial, final = 0.0652242 2.0836e-05 Force max component initial, final = 0.0626566 7.83015e-06 Final line search alpha, max atom move = 1 7.83015e-06 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13294 | 0.13294 | 0.13294 | 0.0 | 85.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051379 | 0.0051379 | 0.0051379 | 0.0 | 3.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.14 Other | | 0.01672 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 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 : 624576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624576 -389.60199 -389.60199 52.834186 0.63380601 35.660087 122.20867 -389.60199 0 624600 -389.60217 -389.60217 -2.2049508 -2.5905911 -2.7617332 -1.2625279 -389.60217 0 624700 -389.60219 -389.60219 -0.037309162 -0.015848879 -0.023250552 -0.072828055 -389.60219 0 624800 -389.60219 -389.60219 0.0065072618 0.032006251 -0.011629045 -0.00085542069 -389.60219 0 624900 -389.60219 -389.60219 0.0043822929 0.0025366254 0.0085126922 0.0020975611 -389.60219 0 624991 -389.60219 -389.60219 0.0077269827 0.013338707 -0.0010785173 0.010920758 -389.60219 0 Loop time of 0.534483 on 1 procs for 415 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.601993296 -389.602193285 -389.602193285 Force two-norm initial, final = 0.158495 2.0847e-05 Force max component initial, final = 0.147171 1.60653e-05 Final line search alpha, max atom move = 1 1.60653e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44055 | 0.44055 | 0.44055 | 0.0 | 82.43 Neigh | 0.022069 | 0.022069 | 0.022069 | 0.0 | 4.13 Comm | 0.009908 | 0.009908 | 0.009908 | 0.0 | 1.85 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.07 Other | | 0.06149 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 33 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624991 -389.57618 -389.57618 121.8522 76.737884 57.85463 230.96407 -389.57618 0 625000 -389.57664 -389.57664 -21.693193 -58.244256 -59.289993 52.454672 -389.57664 0 625100 -389.57685 -389.57685 -5.3643399 -4.0161917 -8.3166197 -3.7602084 -389.57685 0 625200 -389.57685 -389.57685 0.80808081 0.39172457 1.6181619 0.41435599 -389.57685 0 625300 -389.57685 -389.57685 0.43459669 0.55592961 -0.19470344 0.9425639 -389.57685 0 625400 -389.57685 -389.57685 0.0038814686 -0.050097077 0.068832407 -0.0070909235 -389.57685 0 625474 -389.57685 -389.57685 0.00015632601 0.00015254524 0.0002203155 9.6117298e-05 -389.57685 0 Loop time of 0.347284 on 1 procs for 483 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 = -389.57617677 -389.576850535 -389.576850535 Force two-norm initial, final = 0.310028 1.08652e-06 Force max component initial, final = 0.27816 2.65396e-07 Final line search alpha, max atom move = 1 2.65396e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27676 | 0.27676 | 0.27676 | 0.0 | 79.69 Neigh | 0.024613 | 0.024613 | 0.024613 | 0.0 | 7.09 Comm | 0.011895 | 0.011895 | 0.011895 | 0.0 | 3.43 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.12 Other | | 0.03352 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 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 : 625474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625474 -389.54461 -389.54461 195.70718 195.81465 74.947426 316.35948 -389.54461 0 625500 -389.54571 -389.54571 -28.688554 -79.705496 24.036867 -30.397032 -389.54571 0 625600 -389.54585 -389.54585 0.49377247 0.50828056 0.6267253 0.34631155 -389.54585 0 625700 -389.54585 -389.54585 0.49981432 0.85218186 0.93243406 -0.28517296 -389.54585 0 625800 -389.54585 -389.54585 0.31450772 -0.10444538 0.55752808 0.49044048 -389.54585 0 625900 -389.54585 -389.54585 -8.0379031e-05 0.0053631326 -0.0073433898 0.0017391201 -389.54585 0 625912 -389.54585 -389.54585 -0.0039080856 -0.0031636677 -0.0048331186 -0.0037274704 -389.54585 0 Loop time of 0.582766 on 1 procs for 438 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 = -389.544610725 -389.545853093 -389.545853093 Force two-norm initial, final = 0.467276 8.31136e-06 Force max component initial, final = 0.381068 5.82415e-06 Final line search alpha, max atom move = 1 5.82415e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46641 | 0.46641 | 0.46641 | 0.0 | 80.03 Neigh | 0.036279 | 0.036279 | 0.036279 | 0.0 | 6.23 Comm | 0.0098312 | 0.0098312 | 0.0098312 | 0.0 | 1.69 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.07 Other | | 0.06976 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 625912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625912 -389.51448 -389.51448 283.25308 372.17444 89.995877 387.58891 -389.51448 0 626000 -389.51637 -389.51637 0.34055523 1.6870325 -0.94551022 0.2801434 -389.51637 0 626100 -389.51639 -389.51639 -0.28628845 0.037465872 -0.42241996 -0.47391127 -389.51639 0 626200 -389.51639 -389.51639 -0.32230084 -0.65740385 -0.055530375 -0.2539683 -389.51639 0 626300 -389.51639 -389.51639 -0.089225905 -0.03913556 -0.10778238 -0.12075977 -389.51639 0 626400 -389.51639 -389.51639 0.049909304 0.085299829 0.045234747 0.019193335 -389.51639 0 626479 -389.51639 -389.51639 1.6761504e-05 -0.00010344291 0.00052165268 -0.00036792525 -389.51639 0 Loop time of 0.674764 on 1 procs for 567 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 = -389.514479769 -389.516389653 -389.516389653 Force two-norm initial, final = 0.666195 8.50287e-07 Force max component initial, final = 0.466995 6.28953e-07 Final line search alpha, max atom move = 1 6.28953e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5658 | 0.5658 | 0.5658 | 0.0 | 83.85 Neigh | 0.0091329 | 0.0091329 | 0.0091329 | 0.0 | 1.35 Comm | 0.013132 | 0.013132 | 0.013132 | 0.0 | 1.95 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.08 Other | | 0.08602 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14594 ave 14594 max 14594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14594 Ave neighs/atom = 125.81 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 : 626479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626479 -389.49346 -389.49346 353.3797 529.44556 95.503704 435.18983 -389.49346 0 626500 -389.49542 -389.49542 -97.508007 -116.02764 -60.930138 -115.56624 -389.49542 0 626600 -389.49589 -389.49589 -4.5056621 -6.295226 -0.2136708 -7.0080896 -389.49589 0 626700 -389.49592 -389.49592 0.84215332 1.897216 -0.54433478 1.1735787 -389.49592 0 626800 -389.49592 -389.49592 0.2405032 0.31098337 0.43352556 -0.022999322 -389.49592 0 626900 -389.49592 -389.49592 0.10838429 -0.1348948 0.082406803 0.37764086 -389.49592 0 627000 -389.49592 -389.49592 0.11711424 0.05632309 0.15433877 0.14068087 -389.49592 0 627100 -389.49592 -389.49592 -0.011126406 0.062483508 -0.0028819074 -0.092980818 -389.49592 0 627200 -389.49592 -389.49592 -0.02183442 -0.020965005 -0.022017949 -0.022520307 -389.49592 0 627300 -389.49592 -389.49592 2.1452455e-07 7.7551444e-07 -1.2222204e-06 1.0902796e-06 -389.49592 0 627395 -389.49592 -389.49592 -1.7696237e-07 -5.0378163e-07 -1.8776929e-07 1.6066379e-07 -389.49592 0 Loop time of 0.623071 on 1 procs for 916 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.493457205 -389.495920047 -389.495920047 Force two-norm initial, final = 0.842539 6.85637e-10 Force max component initial, final = 0.638181 6.07234e-10 Final line search alpha, max atom move = 1 6.07234e-10 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49692 | 0.49692 | 0.49692 | 0.0 | 79.75 Neigh | 0.025378 | 0.025378 | 0.025378 | 0.0 | 4.07 Comm | 0.020913 | 0.020913 | 0.020913 | 0.0 | 3.36 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.13 Other | | 0.0789 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 627395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627395 -389.48347 -389.48347 285.86249 387.94957 66.839138 402.79876 -389.48347 0 627400 -389.48406 -389.48406 333.03322 432.66045 -5.5950887 572.03429 -389.48406 0 627500 -389.48533 -389.48533 6.5993619 6.0671119 5.681887 8.0490867 -389.48533 0 627600 -389.48534 -389.48534 0.36382183 -0.1709019 -0.67057875 1.9329462 -389.48534 0 627700 -389.48534 -389.48534 0.66165218 1.4917311 -0.435945 0.92917047 -389.48534 0 627800 -389.48534 -389.48534 -0.026819814 0.001477299 -0.036025957 -0.045910782 -389.48534 0 627900 -389.48534 -389.48534 -0.0015716113 -0.0085135085 -0.0041027791 0.0079014538 -389.48534 0 627969 -389.48534 -389.48534 5.530239e-05 -0.00033467407 0.00012920937 0.00037137188 -389.48534 0 Loop time of 0.621102 on 1 procs for 574 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.483465283 -389.485342053 -389.485342053 Force two-norm initial, final = 0.685575 2.41656e-06 Force max component initial, final = 0.48579 5.8545e-07 Final line search alpha, max atom move = 1 5.8545e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50644 | 0.50644 | 0.50644 | 0.0 | 81.54 Neigh | 0.021298 | 0.021298 | 0.021298 | 0.0 | 3.43 Comm | 0.013182 | 0.013182 | 0.013182 | 0.0 | 2.12 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.08 Other | | 0.07959 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14599 ave 14599 max 14599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14599 Ave neighs/atom = 125.853 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 : 627969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627969 -389.47629 -389.47629 166.97062 106.95261 41.601538 352.3577 -389.47629 0 628000 -389.47724 -389.47724 -9.1715479 -7.644772 -0.19794398 -19.671928 -389.47724 0 628100 -389.47752 -389.47752 0.16053412 -0.72428322 1.0349748 0.17091073 -389.47752 0 628200 -389.47753 -389.47753 -1.2972593 -1.3921721 -1.0951569 -1.4044489 -389.47753 0 628300 -389.47753 -389.47753 -0.14757334 -0.20474762 -0.19131182 -0.046660575 -389.47753 0 628400 -389.47753 -389.47753 -0.11470947 0.077088043 -0.018857645 -0.4023588 -389.47753 0 628458 -389.47753 -389.47753 -0.020101856 -0.020186038 -0.017689122 -0.02243041 -389.47753 0 Loop time of 0.694193 on 1 procs for 489 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.476293829 -389.477531892 -389.477531892 Force two-norm initial, final = 0.450997 4.36501e-05 Force max component initial, final = 0.425154 2.70578e-05 Final line search alpha, max atom move = 1 2.70578e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54027 | 0.54027 | 0.54027 | 0.0 | 77.83 Neigh | 0.06567 | 0.06567 | 0.06567 | 0.0 | 9.46 Comm | 0.026709 | 0.026709 | 0.026709 | 0.0 | 3.85 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.07 Other | | 0.06101 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 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 : 628458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628458 -389.46637 -389.46637 143.92628 19.619179 37.556156 374.6035 -389.46637 0 628500 -389.46763 -389.46763 -7.256064 6.8044109 -6.2190877 -22.353515 -389.46763 0 628600 -389.46785 -389.46785 30.356574 37.728677 41.87246 11.468585 -389.46785 0 628700 -389.4679 -389.4679 -0.77990938 -0.95772388 -0.87380693 -0.50819733 -389.4679 0 628800 -389.4679 -389.4679 -0.05763642 -0.093633031 -0.069660855 -0.0096153751 -389.4679 0 628900 -389.4679 -389.4679 0.0065389876 -0.017352385 0.043841562 -0.0068722146 -389.4679 0 629000 -389.4679 -389.4679 -0.034462161 -0.017022427 -0.042544455 -0.0438196 -389.4679 0 629100 -389.4679 -389.4679 3.0531685e-06 2.2527356e-05 -2.9863284e-05 1.6495433e-05 -389.4679 0 629195 -389.4679 -389.4679 -2.6511257e-06 -2.0688994e-06 -3.0610833e-06 -2.8233945e-06 -389.4679 0 Loop time of 0.899565 on 1 procs for 737 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.466367028 -389.467902725 -389.467902725 Force two-norm initial, final = 0.457722 5.61921e-09 Force max component initial, final = 0.452144 3.69703e-09 Final line search alpha, max atom move = 1 3.69703e-09 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70295 | 0.70295 | 0.70295 | 0.0 | 78.14 Neigh | 0.10893 | 0.10893 | 0.10893 | 0.0 | 12.11 Comm | 0.019262 | 0.019262 | 0.019262 | 0.0 | 2.14 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.07 Other | | 0.06762 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14579 ave 14579 max 14579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14579 Ave neighs/atom = 125.681 Neighbor list builds = 140 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629195 -389.456 -389.456 173.37602 39.088779 42.620009 438.41926 -389.456 0 629200 -389.45638 -389.45638 304.12091 178.89457 183.07493 550.39324 -389.45638 0 629300 -389.45864 -389.45864 -24.862615 -27.874651 -27.599828 -19.113365 -389.45864 0 629400 -389.45869 -389.45869 -0.89014891 -0.75364659 -0.16591075 -1.7508894 -389.45869 0 629500 -389.4587 -389.4587 0.038573933 -0.056432405 -0.071286497 0.2434407 -389.4587 0 629600 -389.4587 -389.4587 0.012342932 0.013186341 0.0099529222 0.013889533 -389.4587 0 629615 -389.4587 -389.4587 0.0047607683 0.0054043953 0.0049126847 0.0039652249 -389.4587 0 Loop time of 0.403585 on 1 procs for 420 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.456001319 -389.458695373 -389.458695373 Force two-norm initial, final = 0.536577 1.05992e-05 Force max component initial, final = 0.529377 6.53151e-06 Final line search alpha, max atom move = 1 6.53151e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30628 | 0.30628 | 0.30628 | 0.0 | 75.89 Neigh | 0.054948 | 0.054948 | 0.054948 | 0.0 | 13.61 Comm | 0.012869 | 0.012869 | 0.012869 | 0.0 | 3.19 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.10 Other | | 0.02902 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14533 ave 14533 max 14533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14533 Ave neighs/atom = 125.284 Neighbor list builds = 164 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629615 -389.44909 -389.44909 164.83245 41.456166 39.407193 413.63399 -389.44909 0 629700 -389.45099 -389.45099 13.988603 -4.6657121 21.754212 24.877308 -389.45099 0 629800 -389.45114 -389.45114 -1.8011269 -3.8497571 -0.77233984 -0.78128368 -389.45114 0 629900 -389.45114 -389.45114 -2.1222194 -0.66240601 -3.0066825 -2.6975699 -389.45114 0 630000 -389.45114 -389.45114 -0.097248223 -0.46566311 0.33998405 -0.16606561 -389.45114 0 630100 -389.45114 -389.45114 0.25225548 0.11733186 0.23034226 0.40909232 -389.45114 0 630200 -389.45114 -389.45114 0.026103476 0.066465361 0.014934943 -0.0030898756 -389.45114 0 630242 -389.45114 -389.45114 0.0086914052 0.0092230406 0.0084962433 0.0083549318 -389.45114 0 Loop time of 0.804583 on 1 procs for 627 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 = -389.449090615 -389.45114373 -389.45114373 Force two-norm initial, final = 0.506723 4.10363e-05 Force max component initial, final = 0.499765 1.11514e-05 Final line search alpha, max atom move = 1 1.11514e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.674 | 0.674 | 0.674 | 0.0 | 83.77 Neigh | 0.031382 | 0.031382 | 0.031382 | 0.0 | 3.90 Comm | 0.014234 | 0.014234 | 0.014234 | 0.0 | 1.77 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.07 Other | | 0.08431 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 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 : 630242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630242 -389.44221 -389.44221 22.233657 -128.40288 14.62266 180.48119 -389.44221 0 630300 -389.44245 -389.44245 3.0253628 -3.8257007 5.2123375 7.6894517 -389.44245 0 630400 -389.44248 -389.44248 -0.19501723 -0.18987447 -0.20964467 -0.18553256 -389.44248 0 630500 -389.44248 -389.44248 0.19298301 0.23793804 0.20287701 0.13813398 -389.44248 0 630600 -389.44248 -389.44248 0.0082187521 0.049694693 -0.076737484 0.051699047 -389.44248 0 630700 -389.44248 -389.44248 -0.0012331462 0.0011340855 -0.0020037431 -0.002829781 -389.44248 0 630791 -389.44248 -389.44248 5.7371672e-06 6.3734159e-06 3.3597724e-06 7.4783132e-06 -389.44248 0 Loop time of 0.681776 on 1 procs for 549 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 = -389.442205136 -389.442480605 -389.442480605 Force two-norm initial, final = 0.269504 2.62886e-08 Force max component initial, final = 0.218172 9.03758e-09 Final line search alpha, max atom move = 1 9.03758e-09 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58506 | 0.58506 | 0.58506 | 0.0 | 85.81 Neigh | 0.0092175 | 0.0092175 | 0.0092175 | 0.0 | 1.35 Comm | 0.041983 | 0.041983 | 0.041983 | 0.0 | 6.16 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.07 Other | | 0.04491 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630791 -389.43599 -389.43599 -135.50234 -377.54221 -10.381392 -18.58342 -389.43599 0 630800 -389.43633 -389.43633 7.6507686 -6.2922026 -3.2374035 32.481912 -389.43633 0 630900 -389.43639 -389.43639 -1.1928033 0.96150138 -3.1159244 -1.4239868 -389.43639 0 631000 -389.43639 -389.43639 -0.07247216 0.42932792 -0.55044423 -0.096300175 -389.43639 0 631100 -389.43639 -389.43639 -0.37358931 -0.3172059 -0.17346759 -0.63009445 -389.43639 0 631200 -389.43639 -389.43639 0.0010993456 -0.005885081 -0.0017825668 0.010965685 -389.43639 0 631300 -389.43639 -389.43639 -6.3697297e-06 2.0718757e-05 -2.4115626e-05 -1.571232e-05 -389.43639 0 631400 -389.43639 -389.43639 -1.3972434e-06 -1.3641454e-06 -1.3108542e-06 -1.5167305e-06 -389.43639 0 631413 -389.43639 -389.43639 5.7557134e-08 -1.1477757e-05 5.8367162e-06 5.8137119e-06 -389.43639 0 Loop time of 0.822694 on 1 procs for 622 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 = -389.435994706 -389.43638904 -389.43638904 Force two-norm initial, final = 0.45972 1.7159e-08 Force max component initial, final = 0.45643 1.38799e-08 Final line search alpha, max atom move = 1 1.38799e-08 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6724 | 0.6724 | 0.6724 | 0.0 | 81.73 Neigh | 0.011032 | 0.011032 | 0.011032 | 0.0 | 1.34 Comm | 0.052019 | 0.052019 | 0.052019 | 0.0 | 6.32 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.07 Other | | 0.0865 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 32 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 : 631413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631413 -389.43762 -389.43762 -233.93963 -505.07971 -31.653189 -165.08598 -389.43762 0 631500 -389.43864 -389.43864 -12.168433 -13.76737 -12.287476 -10.450453 -389.43864 0 631600 -389.43865 -389.43865 -0.081044523 -0.050114779 -0.14985993 -0.043158856 -389.43865 0 631700 -389.43865 -389.43865 0.0011927457 0.00083139285 0.0010316315 0.0017152127 -389.43865 0 631733 -389.43865 -389.43865 -8.2292453e-05 0.0076168795 -0.0012273566 -0.0066364003 -389.43865 0 Loop time of 0.40852 on 1 procs for 320 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 = -389.437617494 -389.438646915 -389.438646915 Force two-norm initial, final = 0.647501 1.24096e-05 Force max component initial, final = 0.610483 9.20857e-06 Final line search alpha, max atom move = 1 9.20857e-06 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3127 | 0.3127 | 0.3127 | 0.0 | 76.55 Neigh | 0.032389 | 0.032389 | 0.032389 | 0.0 | 7.93 Comm | 0.01371 | 0.01371 | 0.01371 | 0.0 | 3.36 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.07 Other | | 0.04939 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14525 ave 14525 max 14525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14525 Ave neighs/atom = 125.216 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 : 631733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631733 -389.44722 -389.44722 -191.97586 -371.39824 -19.440901 -185.08844 -389.44722 0 631800 -389.44802 -389.44802 18.631117 14.426637 23.669665 17.79705 -389.44802 0 631900 -389.44804 -389.44804 -0.58163589 -0.85290257 -0.27641431 -0.61559078 -389.44804 0 632000 -389.44804 -389.44804 -0.36598902 -0.71253063 -0.63527463 0.2498382 -389.44804 0 632100 -389.44804 -389.44804 -0.12657567 -0.24311918 -0.092517864 -0.044089961 -389.44804 0 632200 -389.44804 -389.44804 0.0023067573 0.0040756041 0.0021800209 0.00066464705 -389.44804 0 632230 -389.44804 -389.44804 0.0010275036 0.0054952619 -0.0026395448 0.00022679367 -389.44804 0 Loop time of 0.652731 on 1 procs for 497 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 = -389.447217245 -389.448035598 -389.448035598 Force two-norm initial, final = 0.506244 8.52276e-06 Force max component initial, final = 0.448736 6.64035e-06 Final line search alpha, max atom move = 1 6.64035e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51233 | 0.51233 | 0.51233 | 0.0 | 78.49 Neigh | 0.029186 | 0.029186 | 0.029186 | 0.0 | 4.47 Comm | 0.022023 | 0.022023 | 0.022023 | 0.0 | 3.37 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.08 Other | | 0.0886 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14541 Ave neighs/atom = 125.353 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 : 632230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632230 -389.45837 -389.45837 -117.95353 -212.01219 4.1942098 -146.04261 -389.45837 0 632300 -389.4588 -389.4588 -0.32327543 -1.0406384 -0.69933469 0.77014678 -389.4588 0 632400 -389.4588 -389.4588 0.19973398 0.28717796 0.17885953 0.13316446 -389.4588 0 632500 -389.4588 -389.4588 -0.022365578 0.013067132 -0.055823189 -0.024340677 -389.4588 0 632600 -389.4588 -389.4588 -0.005144079 -0.0085452463 -0.018467001 0.011580011 -389.4588 0 632700 -389.4588 -389.4588 0.0047993734 0.0041097814 0.0054734145 0.0048149242 -389.4588 0 632712 -389.4588 -389.4588 0.0075265694 0.0059101475 0.0081961617 0.0084733989 -389.4588 0 Loop time of 0.61664 on 1 procs for 482 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 = -389.458374568 -389.458797586 -389.458797586 Force two-norm initial, final = 0.314673 1.59801e-05 Force max component initial, final = 0.256085 1.02341e-05 Final line search alpha, max atom move = 1 1.02341e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49252 | 0.49252 | 0.49252 | 0.0 | 79.87 Neigh | 0.026783 | 0.026783 | 0.026783 | 0.0 | 4.34 Comm | 0.032471 | 0.032471 | 0.032471 | 0.0 | 5.27 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.07 Other | | 0.06437 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14541 Ave neighs/atom = 125.353 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 : 632712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632712 -389.46608 -389.46608 -48.725953 -97.568118 30.570222 -79.179963 -389.46608 0 632800 -389.46621 -389.46621 0.045400961 0.093944847 0.18724551 -0.14498747 -389.46621 0 632900 -389.46621 -389.46621 0.014217748 -0.074893737 0.098552461 0.018994521 -389.46621 0 633000 -389.46621 -389.46621 -0.075251832 -0.045535132 -0.14875596 -0.0314644 -389.46621 0 633100 -389.46621 -389.46621 0.015633921 0.011074033 0.013854496 0.021973234 -389.46621 0 633141 -389.46621 -389.46621 -0.01117805 -0.011564354 -0.010413004 -0.011556792 -389.46621 0 Loop time of 0.549868 on 1 procs for 429 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 = -389.466084477 -389.466207535 -389.466207535 Force two-norm initial, final = 0.158299 2.35187e-05 Force max component initial, final = 0.117829 1.39662e-05 Final line search alpha, max atom move = 1 1.39662e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45067 | 0.45067 | 0.45067 | 0.0 | 81.96 Neigh | 0.018874 | 0.018874 | 0.018874 | 0.0 | 3.43 Comm | 0.032089 | 0.032089 | 0.032089 | 0.0 | 5.84 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.07 Other | | 0.04777 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14557 ave 14557 max 14557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14557 Ave neighs/atom = 125.491 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 : 633141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633141 -389.46737 -389.46737 14.995814 -16.113148 61.024654 0.075936993 -389.46737 0 633198 -389.46738 -389.46738 0.00011771203 0.00019737711 0.000250103 -9.4344036e-05 -389.46738 0 Loop time of 0.069983 on 1 procs for 57 steps with 116 atoms 45.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.467374813 -389.467378292 -389.467378292 Force two-norm initial, final = 0.0762168 1.44637e-06 Force max component initial, final = 0.0736912 4.55377e-07 Final line search alpha, max atom move = 1 4.55377e-07 Iterations, force evaluations = 57 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045533 | 0.045533 | 0.045533 | 0.0 | 65.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011024 | 0.011024 | 0.011024 | 0.0 | 15.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.06 Other | | 0.01338 | | | 19.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14549 ave 14549 max 14549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14549 Ave neighs/atom = 125.422 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 : 633198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633198 -389.46105 -389.46105 80.932204 52.570786 99.261303 90.964524 -389.46105 0 633200 -389.46106 -389.46106 -5.2344785 12.517482 -15.132646 -13.088271 -389.46106 0 633300 -389.4612 -389.4612 2.2790091 2.7242243 3.4934829 0.61932011 -389.4612 0 633400 -389.4612 -389.4612 1.0352512 0.84342796 0.75684315 1.5054825 -389.4612 0 633500 -389.4612 -389.4612 1.0241325 1.113893 1.904882 0.053622591 -389.4612 0 633600 -389.46121 -389.46121 0.023379389 -0.15393135 0.19200311 0.032066404 -389.46121 0 633700 -389.46121 -389.46121 -0.061309347 -0.043331187 -0.030680197 -0.10991666 -389.46121 0 633800 -389.46121 -389.46121 -0.0083582012 -0.1658614 0.088076336 0.052710462 -389.46121 0 633900 -389.46121 -389.46121 0.019919127 0.021121206 0.018858977 0.019777199 -389.46121 0 634000 -389.46121 -389.46121 2.0843666e-05 -9.3470734e-05 0.00012184611 3.4155617e-05 -389.46121 0 634100 -389.46121 -389.46121 8.1296545e-08 1.0075227e-07 1.8895516e-07 -4.5817798e-08 -389.46121 0 634128 -389.46121 -389.46121 1.5675436e-08 2.2950281e-08 2.8955705e-08 -4.8796777e-09 -389.46121 0 Loop time of 1.14153 on 1 procs for 930 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.461050711 -389.461206898 -389.461206898 Force two-norm initial, final = 0.177088 4.59952e-11 Force max component initial, final = 0.119867 3.49682e-11 Final line search alpha, max atom move = 1 3.49682e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95718 | 0.95718 | 0.95718 | 0.0 | 83.85 Neigh | 0.0031028 | 0.0031028 | 0.0031028 | 0.0 | 0.27 Comm | 0.044807 | 0.044807 | 0.044807 | 0.0 | 3.93 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.07 Other | | 0.1354 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14549 ave 14549 max 14549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14549 Ave neighs/atom = 125.422 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 : 634128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634128 -389.44802 -389.44802 142.85706 118.70955 146.32152 163.54009 -389.44802 0 634200 -389.44863 -389.44863 -0.93041551 -1.1490295 -0.7436521 -0.89856488 -389.44863 0 634300 -389.44864 -389.44864 0.0031652132 -8.9748536e-05 -0.010638943 0.020224331 -389.44864 0 634400 -389.44864 -389.44864 0.0016286405 -0.0022100098 0.01463024 -0.0075343088 -389.44864 0 634500 -389.44864 -389.44864 -0.0086614835 -0.0071003095 -0.00078924061 -0.018094901 -389.44864 0 634568 -389.44864 -389.44864 -0.0014245224 -0.0014783984 -0.0014048292 -0.0013903394 -389.44864 0 Loop time of 0.281936 on 1 procs for 440 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 = -389.448019394 -389.448641011 -389.448641011 Force two-norm initial, final = 0.307396 3.26021e-06 Force max component initial, final = 0.197513 1.78591e-06 Final line search alpha, max atom move = 1 1.78591e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23263 | 0.23263 | 0.23263 | 0.0 | 82.51 Neigh | 0.0087559 | 0.0087559 | 0.0087559 | 0.0 | 3.11 Comm | 0.0097387 | 0.0097387 | 0.0097387 | 0.0 | 3.45 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.15 Other | | 0.03032 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14525 ave 14525 max 14525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14525 Ave neighs/atom = 125.216 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 : 634568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634568 -389.43154 -389.43154 192.75157 185.81382 197.05955 195.38134 -389.43154 0 634600 -389.43264 -389.43264 1.6070974 4.4180347 -11.687808 12.091066 -389.43264 0 634700 -389.4328 -389.4328 -1.3368105 -2.4526995 -1.9883964 0.43066418 -389.4328 0 634800 -389.4328 -389.4328 0.054456068 0.11001838 -0.052185284 0.1055351 -389.4328 0 634900 -389.4328 -389.4328 0.15342437 -0.0087360329 0.093383733 0.37562542 -389.4328 0 635000 -389.4328 -389.4328 -0.0023702707 -0.0017450087 -0.0030490582 -0.0023167453 -389.4328 0 635057 -389.4328 -389.4328 0.0061895039 0.0090014105 0.0065580374 0.0030090639 -389.4328 0 Loop time of 0.436191 on 1 procs for 489 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431543483 -389.432802762 -389.432802762 Force two-norm initial, final = 0.412907 1.39848e-05 Force max component initial, final = 0.238052 1.08771e-05 Final line search alpha, max atom move = 1 1.08771e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35281 | 0.35281 | 0.35281 | 0.0 | 80.89 Neigh | 0.015904 | 0.015904 | 0.015904 | 0.0 | 3.65 Comm | 0.010907 | 0.010907 | 0.010907 | 0.0 | 2.50 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.09 Other | | 0.05606 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14525 ave 14525 max 14525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14525 Ave neighs/atom = 125.216 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635057 -389.41569 -389.41569 217.51251 223.99187 222.70455 205.8411 -389.41569 0 635100 -389.41737 -389.41737 -6.4452514 -11.195975 -3.0892186 -5.0505606 -389.41737 0 635200 -389.41744 -389.41744 0.017840753 0.4168677 -0.51760867 0.15426323 -389.41744 0 635300 -389.41744 -389.41744 -0.021580515 0.09238071 -0.25954085 0.1024186 -389.41744 0 635400 -389.41744 -389.41744 0.21547331 0.16144338 0.2558025 0.22917406 -389.41744 0 635500 -389.41744 -389.41744 -0.034135779 -0.027031054 -0.065116944 -0.010259337 -389.41744 0 635600 -389.41744 -389.41744 3.2741906e-06 1.0260435e-05 2.5001958e-06 -2.9380592e-06 -389.41744 0 635700 -389.41744 -389.41744 -9.4180902e-08 -1.8481633e-07 -9.7253004e-08 -4.733767e-10 -389.41744 0 635758 -389.41744 -389.41744 -3.3070871e-09 -3.2897485e-07 2.5365863e-07 6.5394963e-08 -389.41744 0 Loop time of 0.950169 on 1 procs for 701 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 = -389.415687416 -389.417444672 -389.417444672 Force two-norm initial, final = 0.467631 5.09282e-10 Force max component initial, final = 0.270682 3.97686e-10 Final line search alpha, max atom move = 1 3.97686e-10 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79395 | 0.79395 | 0.79395 | 0.0 | 83.56 Neigh | 0.017214 | 0.017214 | 0.017214 | 0.0 | 1.81 Comm | 0.055947 | 0.055947 | 0.055947 | 0.0 | 5.89 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.07 Other | | 0.08229 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 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 : 635758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635758 -389.40166 -389.40166 183.8058 177.12502 190.2306 184.06179 -389.40166 0 635800 -389.40318 -389.40318 -25.796206 -31.510866 -10.158805 -35.718949 -389.40318 0 635900 -389.40334 -389.40334 -0.18372058 0.069334215 -0.21358621 -0.40690975 -389.40334 0 636000 -389.40334 -389.40334 -0.32562752 -1.0443 0.11772954 -0.050312078 -389.40334 0 636100 -389.40334 -389.40334 -0.074918073 -0.16180097 0.08866786 -0.15162111 -389.40334 0 636200 -389.40334 -389.40334 -0.019627251 -0.015301633 -0.019582426 -0.023997695 -389.40334 0 636279 -389.40334 -389.40334 0.0006178357 0.00077042174 0.0012927283 -0.00020964291 -389.40334 0 Loop time of 0.69508 on 1 procs for 521 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 = -389.401661317 -389.403340146 -389.403340146 Force two-norm initial, final = 0.399216 2.47451e-06 Force max component initial, final = 0.229981 1.56328e-06 Final line search alpha, max atom move = 1 1.56328e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56626 | 0.56626 | 0.56626 | 0.0 | 81.47 Neigh | 0.039087 | 0.039087 | 0.039087 | 0.0 | 5.62 Comm | 0.02795 | 0.02795 | 0.02795 | 0.0 | 4.02 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.07 Other | | 0.0612 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14508 ave 14508 max 14508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14508 Ave neighs/atom = 125.069 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 : 636279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636279 -389.389 -389.389 196.23347 195.30811 201.29383 192.09849 -389.389 0 636300 -389.39065 -389.39065 9.8931987 -32.184678 33.756734 28.107541 -389.39065 0 636400 -389.39089 -389.39089 -0.35391447 -1.8449064 4.5876563 -3.8044933 -389.39089 0 636500 -389.3909 -389.3909 -0.82009132 -1.2861318 -0.69388498 -0.48025718 -389.3909 0 636600 -389.3909 -389.3909 0.070993429 0.047928301 0.077546252 0.087505734 -389.3909 0 636700 -389.3909 -389.3909 0.017402685 0.018051411 0.015535812 0.018620831 -389.3909 0 636800 -389.3909 -389.3909 5.119877e-06 8.0342613e-07 6.8567089e-07 1.3870534e-05 -389.3909 0 636819 -389.3909 -389.3909 1.751653e-05 2.05835e-05 1.8472595e-05 1.3493496e-05 -389.3909 0 Loop time of 0.425089 on 1 procs for 540 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 = -389.389002601 -389.390896684 -389.390896684 Force two-norm initial, final = 0.426005 6.0096e-08 Force max component initial, final = 0.24345 2.4904e-08 Final line search alpha, max atom move = 1 2.4904e-08 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31574 | 0.31574 | 0.31574 | 0.0 | 74.28 Neigh | 0.051131 | 0.051131 | 0.051131 | 0.0 | 12.03 Comm | 0.017717 | 0.017717 | 0.017717 | 0.0 | 4.17 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.12 Other | | 0.03987 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14508 ave 14508 max 14508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14508 Ave neighs/atom = 125.069 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 : 636819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636819 -389.379 -389.379 154.92754 130.24691 172.29389 162.24184 -389.379 0 636900 -389.38045 -389.38045 -1.5864462 1.5429839 4.0318609 -10.334183 -389.38045 0 637000 -389.38046 -389.38046 -0.019810668 0.0024868872 -0.015237761 -0.046681129 -389.38046 0 637100 -389.38046 -389.38046 -0.067900915 -0.074498556 -0.041890885 -0.087313304 -389.38046 0 637200 -389.38046 -389.38046 -0.011609757 -0.0027509196 -0.011652008 -0.020426343 -389.38046 0 637300 -389.38046 -389.38046 0.00065671117 -0.002707664 0.0023991545 0.002278643 -389.38046 0 637400 -389.38046 -389.38046 -1.148276e-05 1.0342443e-06 -3.2011835e-05 -3.4706887e-06 -389.38046 0 637439 -389.38046 -389.38046 3.6664576e-06 6.4866108e-07 7.1262833e-06 3.2244284e-06 -389.38046 0 Loop time of 0.742308 on 1 procs for 620 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 = -389.379000673 -389.380459545 -389.380459545 Force two-norm initial, final = 0.342072 9.5699e-09 Force max component initial, final = 0.208467 8.62451e-09 Final line search alpha, max atom move = 1 8.62451e-09 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63711 | 0.63711 | 0.63711 | 0.0 | 85.83 Neigh | 0.028936 | 0.028936 | 0.028936 | 0.0 | 3.90 Comm | 0.016283 | 0.016283 | 0.016283 | 0.0 | 2.19 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.07 Other | | 0.05933 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 637439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637439 -389.36731 -389.36731 84.337177 29.740855 113.04985 110.22083 -389.36731 0 637500 -389.36818 -389.36818 -12.544525 -26.614677 -13.426591 2.407692 -389.36818 0 637600 -389.36822 -389.36822 0.33090152 0.32500687 0.27969836 0.38799932 -389.36822 0 637700 -389.36822 -389.36822 0.021256626 0.021148123 0.024333643 0.018288112 -389.36822 0 637800 -389.36822 -389.36822 4.2469943e-05 -4.4633603e-05 -4.0196557e-05 0.00021223999 -389.36822 0 637859 -389.36822 -389.36822 -7.6798706e-07 -7.5584937e-07 -7.636718e-07 -7.8444001e-07 -389.36822 0 Loop time of 0.566945 on 1 procs for 420 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 = -389.367310647 -389.368223064 -389.368223064 Force two-norm initial, final = 0.211484 4.71188e-09 Force max component initial, final = 0.136832 9.49453e-10 Final line search alpha, max atom move = 1 9.49453e-10 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45901 | 0.45901 | 0.45901 | 0.0 | 80.96 Neigh | 0.02805 | 0.02805 | 0.02805 | 0.0 | 4.95 Comm | 0.010385 | 0.010385 | 0.010385 | 0.0 | 1.83 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.07 Other | | 0.06906 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 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 : 637859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637859 -389.35269 -389.35269 71.231223 40.5018 79.68364 93.50823 -389.35269 0 637900 -389.3534 -389.3534 -6.5417526 -5.8112151 -8.3314798 -5.482563 -389.3534 0 638000 -389.35345 -389.35345 0.85083922 1.4154037 1.4696104 -0.33249643 -389.35345 0 638100 -389.35345 -389.35345 0.44818855 -0.23936706 0.81987225 0.76406045 -389.35345 0 638200 -389.35345 -389.35345 0.027206554 0.030462211 0.042046948 0.0091105017 -389.35345 0 638300 -389.35345 -389.35345 0.074399508 0.069334569 0.082124894 0.071739061 -389.35345 0 638400 -389.35345 -389.35345 0.00053553366 0.00132172 -7.8983792e-05 0.0003638648 -389.35345 0 638468 -389.35345 -389.35345 2.3027283e-07 -3.0110344e-06 2.4907941e-06 1.2110587e-06 -389.35345 0 Loop time of 0.766196 on 1 procs for 609 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 = -389.35268647 -389.353453069 -389.353453069 Force two-norm initial, final = 0.174704 1.07863e-08 Force max component initial, final = 0.113205 3.64626e-09 Final line search alpha, max atom move = 1 3.64626e-09 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58636 | 0.58636 | 0.58636 | 0.0 | 76.53 Neigh | 0.026382 | 0.026382 | 0.026382 | 0.0 | 3.44 Comm | 0.032603 | 0.032603 | 0.032603 | 0.0 | 4.26 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.07 Other | | 0.1202 | | | 15.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14468 ave 14468 max 14468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14468 Ave neighs/atom = 124.724 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 : 638468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638468 -389.3466 -389.3466 51.904426 12.994017 16.3386 126.38066 -389.3466 0 638500 -389.34676 -389.34676 6.7612524 0.63397346 3.3003505 16.349433 -389.34676 0 638600 -389.34684 -389.34684 -0.091384032 -0.23805748 0.079633069 -0.11572768 -389.34684 0 638700 -389.34684 -389.34684 -0.46776607 -0.59836815 -0.39119803 -0.41373203 -389.34684 0 638800 -389.34684 -389.34684 -0.36421767 -0.19400374 -0.27272016 -0.6259291 -389.34684 0 638900 -389.34684 -389.34684 0.01481692 0.016000256 0.00030034364 0.028150159 -389.34684 0 639000 -389.34684 -389.34684 0.015003685 0.0090271415 0.031580603 0.0044033111 -389.34684 0 639100 -389.34684 -389.34684 0.013615353 0.024679972 0.0041811298 0.011984958 -389.34684 0 639200 -389.34684 -389.34684 0.069256715 0.089061025 -0.013665777 0.1323749 -389.34684 0 639300 -389.34684 -389.34684 -1.6694538e-06 8.5182771e-06 1.2314088e-05 -2.5840727e-05 -389.34684 0 639320 -389.34684 -389.34684 0.00053711358 0.00035587775 0.00029337735 0.00096208564 -389.34684 0 Loop time of 1.15751 on 1 procs for 852 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 = -389.346597055 -389.346836689 -389.346836689 Force two-norm initial, final = 0.156673 1.30877e-06 Force max component initial, final = 0.153034 1.16483e-06 Final line search alpha, max atom move = 1 1.16483e-06 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94838 | 0.94838 | 0.94838 | 0.0 | 81.93 Neigh | 0.045806 | 0.045806 | 0.045806 | 0.0 | 3.96 Comm | 0.031628 | 0.031628 | 0.031628 | 0.0 | 2.73 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.07 Other | | 0.1307 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14468 ave 14468 max 14468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14468 Ave neighs/atom = 124.724 Neighbor list builds = 68 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 : 639320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639320 -389.33047 -389.33047 101.98991 82.629806 107.69662 115.64329 -389.33047 0 639400 -389.33135 -389.33135 -13.309985 -6.5436764 -20.183934 -13.202344 -389.33135 0 639500 -389.33141 -389.33141 -1.0440147 0.82565727 -2.6416401 -1.3160613 -389.33141 0 639600 -389.33141 -389.33141 -0.0062807862 -0.017583056 0.0034856749 -0.0047449775 -389.33141 0 639675 -389.33141 -389.33141 0.0077903308 0.011382948 -0.0036566492 0.015644694 -389.33141 0 Loop time of 0.471737 on 1 procs for 355 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 = -389.330469807 -389.331410721 -389.331410721 Force two-norm initial, final = 0.229415 2.40933e-05 Force max component initial, final = 0.140056 1.89466e-05 Final line search alpha, max atom move = 1 1.89466e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33087 | 0.33087 | 0.33087 | 0.0 | 70.14 Neigh | 0.045604 | 0.045604 | 0.045604 | 0.0 | 9.67 Comm | 0.05197 | 0.05197 | 0.05197 | 0.0 | 11.02 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.01 Modify | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.06 Other | | 0.04293 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 639675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639675 -389.31634 -389.31634 120.67295 144.53892 87.111962 130.36796 -389.31634 0 639700 -389.3171 -389.3171 -5.2719377 0.84934682 -22.8962 6.2310404 -389.3171 0 639800 -389.31742 -389.31742 -0.82140462 -1.3613102 -0.82329768 -0.27960597 -389.31742 0 639900 -389.31742 -389.31742 0.61535624 0.90466086 0.52109048 0.42031739 -389.31742 0 640000 -389.31742 -389.31742 0.754237 0.56376118 0.94345878 0.75549104 -389.31742 0 640100 -389.31742 -389.31742 0.081043707 -0.035247531 0.02606719 0.25231146 -389.31742 0 640200 -389.31742 -389.31742 0.000121461 -0.0046236483 0.003772333 0.0012156983 -389.31742 0 640300 -389.31742 -389.31742 2.0603158e-06 6.0520147e-07 -1.3863372e-05 1.9439117e-05 -389.31742 0 640329 -389.31742 -389.31742 -3.5034652e-07 -1.8785265e-06 -9.2950161e-07 1.7569886e-06 -389.31742 0 Loop time of 0.451965 on 1 procs for 654 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 = -389.316335737 -389.317419468 -389.317419468 Force two-norm initial, final = 0.268577 3.43352e-09 Force max component initial, final = 0.175106 2.27671e-09 Final line search alpha, max atom move = 1 2.27671e-09 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36103 | 0.36103 | 0.36103 | 0.0 | 79.88 Neigh | 0.031407 | 0.031407 | 0.031407 | 0.0 | 6.95 Comm | 0.014905 | 0.014905 | 0.014905 | 0.0 | 3.30 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.12 Other | | 0.04397 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 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 : 640329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640329 -389.30677 -389.30677 185.64629 254.70058 101.32018 200.91809 -389.30677 0 640400 -389.30858 -389.30858 7.1281538 10.659398 6.9547001 3.7703634 -389.30858 0 640500 -389.30882 -389.30882 -2.3650971 -6.7570865 -1.2040458 0.86584101 -389.30882 0 640600 -389.30884 -389.30884 -0.04623425 0.03025773 -0.050685343 -0.11827514 -389.30884 0 640700 -389.30884 -389.30884 -0.0019684891 0.030605375 -0.057097762 0.020586919 -389.30884 0 640800 -389.30884 -389.30884 0.0063430404 0.0071473425 0.0078569766 0.0040248021 -389.30884 0 640900 -389.30884 -389.30884 0.00024602532 -0.00066519533 0.00090096059 0.0005023107 -389.30884 0 641000 -389.30884 -389.30884 1.6190743e-05 6.4647739e-05 -0.00021769712 0.0002016216 -389.30884 0 641100 -389.30884 -389.30884 4.2058169e-08 -6.097762e-07 7.0439708e-07 3.1553625e-08 -389.30884 0 641200 -389.30884 -389.30884 3.2283825e-08 4.0240831e-08 2.668254e-08 2.9928103e-08 -389.30884 0 641237 -389.30884 -389.30884 1.7605626e-09 -5.2791306e-09 3.6834647e-09 6.8773538e-09 -389.30884 0 Loop time of 1.01018 on 1 procs for 908 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 = -389.306771942 -389.30883675 -389.30883675 Force two-norm initial, final = 0.419139 1.33353e-11 Force max component initial, final = 0.308692 8.33353e-12 Final line search alpha, max atom move = 1 8.33353e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8329 | 0.8329 | 0.8329 | 0.0 | 82.45 Neigh | 0.027145 | 0.027145 | 0.027145 | 0.0 | 2.69 Comm | 0.035193 | 0.035193 | 0.035193 | 0.0 | 3.48 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.09 Other | | 0.1139 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14382 Ave neighs/atom = 123.983 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 : 641237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641237 -389.30806 -389.30806 260.97785 355.07899 105.72917 322.12539 -389.30806 0 641300 -389.31087 -389.31087 77.598907 46.620899 97.39424 88.781583 -389.31087 0 641400 -389.31155 -389.31155 -0.32277061 -0.2609964 -1.2894956 0.58218019 -389.31155 0 641500 -389.31155 -389.31155 -0.17367947 0.22895752 0.12672063 -0.87671655 -389.31155 0 641600 -389.31155 -389.31155 0.072283084 0.23928979 0.045951898 -0.068392437 -389.31155 0 641700 -389.31155 -389.31155 0.041967901 0.041714368 0.021598343 0.062590992 -389.31155 0 641800 -389.31156 -389.31156 0.22358036 0.1232948 0.33068702 0.21675925 -389.31156 0 641900 -389.31156 -389.31156 0.13428332 0.3687803 -0.19881828 0.23288794 -389.31156 0 642000 -389.31156 -389.31156 0.01424177 0.20136404 -0.031118255 -0.12752047 -389.31156 0 642100 -389.31156 -389.31156 0.038803783 0.031856789 0.034797334 0.049757226 -389.31156 0 642143 -389.31156 -389.31156 -0.0075716365 -0.031255923 -0.0039259707 0.012466984 -389.31156 0 Loop time of 1.14811 on 1 procs for 906 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 = -389.308058247 -389.311555099 -389.311555099 Force two-norm initial, final = 0.600991 5.17986e-05 Force max component initial, final = 0.430653 3.79367e-05 Final line search alpha, max atom move = 1 3.79367e-05 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9625 | 0.9625 | 0.9625 | 0.0 | 83.83 Neigh | 0.074394 | 0.074394 | 0.074394 | 0.0 | 6.48 Comm | 0.020513 | 0.020513 | 0.020513 | 0.0 | 1.79 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.07 Other | | 0.08977 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 642143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642143 -389.32002 -389.32002 148.86112 135.65168 52.225493 258.70617 -389.32002 0 642200 -389.32087 -389.32087 5.4195076 11.702295 1.8010628 2.755165 -389.32087 0 642300 -389.32096 -389.32096 0.82080643 2.2790041 -0.46931158 0.65272677 -389.32096 0 642400 -389.32097 -389.32097 -0.035206334 -0.048009498 -0.10842237 0.050812871 -389.32097 0 642500 -389.32097 -389.32097 -3.5677956e-05 -0.0040967441 0.020018131 -0.016028421 -389.32097 0 642600 -389.32097 -389.32097 -5.1889534e-06 -2.5490425e-05 -6.7309915e-05 7.7233479e-05 -389.32097 0 642700 -389.32097 -389.32097 -3.6519546e-07 4.3123702e-07 9.8748874e-07 -2.5143121e-06 -389.32097 0 642704 -389.32097 -389.32097 9.5621496e-07 1.7690528e-06 1.4168005e-06 -3.1720843e-07 -389.32097 0 Loop time of 0.746936 on 1 procs for 561 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 = -389.320016798 -389.320965972 -389.320965972 Force two-norm initial, final = 0.362929 2.88418e-09 Force max component initial, final = 0.314042 2.1482e-09 Final line search alpha, max atom move = 1 2.1482e-09 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56933 | 0.56933 | 0.56933 | 0.0 | 76.22 Neigh | 0.063345 | 0.063345 | 0.063345 | 0.0 | 8.48 Comm | 0.015043 | 0.015043 | 0.015043 | 0.0 | 2.01 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.07 Other | | 0.0986 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 642704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642704 -389.32691 -389.32691 34.720901 16.288552 3.1136651 84.760488 -389.32691 0 642800 -389.32698 -389.32698 -0.11488845 -0.25916414 -0.99775879 0.91225759 -389.32698 0 642900 -389.32698 -389.32698 0.027903483 0.11236117 -0.044453457 0.015802739 -389.32698 0 643000 -389.32698 -389.32698 -0.00019977701 0.0014296951 -0.001954908 -7.4118141e-05 -389.32698 0 643100 -389.32698 -389.32698 -2.3603546e-05 -1.7466869e-05 4.8534261e-05 -0.00010187803 -389.32698 0 643122 -389.32698 -389.32698 6.1023517e-09 -2.2822352e-08 -4.735334e-08 8.8482747e-08 -389.32698 0 Loop time of 0.510508 on 1 procs for 418 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 = -389.326912139 -389.326977865 -389.326977865 Force two-norm initial, final = 0.105568 3.85191e-10 Force max component initial, final = 0.102925 1.07438e-10 Final line search alpha, max atom move = 1 1.07438e-10 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42812 | 0.42812 | 0.42812 | 0.0 | 83.86 Neigh | 0.0348 | 0.0348 | 0.0348 | 0.0 | 6.82 Comm | 0.0096066 | 0.0096066 | 0.0096066 | 0.0 | 1.88 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.06 Other | | 0.03758 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 643122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643122 -389.32756 -389.32756 -10.387264 2.3009028 -3.622062 -29.840634 -389.32756 0 643200 -389.32757 -389.32757 -0.37201541 -0.51649865 -0.12147575 -0.47807182 -389.32757 0 643300 -389.32757 -389.32757 -0.0050777676 0.0032829652 -0.011514271 -0.0070019968 -389.32757 0 643365 -389.32757 -389.32757 0.0013297181 0.0011988436 0.0013548538 0.0014354569 -389.32757 0 Loop time of 0.326751 on 1 procs for 243 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 = -389.327560578 -389.327567121 -389.327567121 Force two-norm initial, final = 0.036764 2.84653e-06 Force max component initial, final = 0.0362381 1.74325e-06 Final line search alpha, max atom move = 1 1.74325e-06 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29875 | 0.29875 | 0.29875 | 0.0 | 91.43 Neigh | 0.0028338 | 0.0028338 | 0.0028338 | 0.0 | 0.87 Comm | 0.0054457 | 0.0054457 | 0.0054457 | 0.0 | 1.67 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.07 Other | | 0.01945 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 643365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643365 -389.32238 -389.32238 -36.360253 -7.5281833 -8.452662 -93.099914 -389.32238 0 643400 -389.32245 -389.32245 -0.89923946 -0.86485572 -0.81397402 -1.0188886 -389.32245 0 643500 -389.32246 -389.32246 0.0045857985 0.039387182 -0.011456007 -0.01417378 -389.32246 0 643600 -389.32246 -389.32246 -0.085315483 -0.15521627 0.0085284744 -0.10925865 -389.32246 0 643657 -389.32246 -389.32246 -0.011052249 0.013160388 -0.021073072 -0.025244062 -389.32246 0 Loop time of 0.406693 on 1 procs for 292 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 = -389.322378836 -389.322459884 -389.322459884 Force two-norm initial, final = 0.114574 4.306e-05 Force max component initial, final = 0.113057 3.0658e-05 Final line search alpha, max atom move = 1 3.0658e-05 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33782 | 0.33782 | 0.33782 | 0.0 | 83.07 Neigh | 0.026736 | 0.026736 | 0.026736 | 0.0 | 6.57 Comm | 0.020538 | 0.020538 | 0.020538 | 0.0 | 5.05 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.07 Other | | 0.02126 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 643657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643657 -389.31214 -389.31214 -95.191545 -75.71892 -44.715773 -165.13994 -389.31214 0 643700 -389.3125 -389.3125 24.56354 29.137486 21.764018 22.789117 -389.3125 0 643800 -389.31255 -389.31255 -3.9726933 -5.1426181 -2.8036887 -3.9717731 -389.31255 0 643900 -389.31255 -389.31255 0.020201606 0.10821531 -0.36045904 0.31284855 -389.31255 0 644000 -389.31255 -389.31255 -0.0028967989 0.015007605 0.0049456046 -0.028643607 -389.31255 0 644042 -389.31255 -389.31255 -3.5513616e-06 -0.00042435651 0.00043640181 -2.2699382e-05 -389.31255 0 Loop time of 0.543663 on 1 procs for 385 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.312143507 -389.312548075 -389.312548075 Force two-norm initial, final = 0.228997 1.62166e-06 Force max component initial, final = 0.200524 5.29738e-07 Final line search alpha, max atom move = 1 5.29738e-07 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45297 | 0.45297 | 0.45297 | 0.0 | 83.32 Neigh | 0.028149 | 0.028149 | 0.028149 | 0.0 | 5.18 Comm | 0.0099671 | 0.0099671 | 0.0099671 | 0.0 | 1.83 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.07 Other | | 0.05213 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 644042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644042 -389.3031 -389.3031 -247.43236 -319.96232 -101.53476 -320.80001 -389.3031 0 644100 -389.30576 -389.30576 1.5571116 5.1260614 7.2320184 -7.6867452 -389.30576 0 644200 -389.30635 -389.30635 2.1128304 3.0834471 0.58074535 2.6742987 -389.30635 0 644300 -389.30639 -389.30639 -0.051147501 -1.8839523 0.58899702 1.1415128 -389.30639 0 644400 -389.30639 -389.30639 0.70441341 0.74066417 1.1020693 0.27050672 -389.30639 0 644500 -389.30639 -389.30639 0.071175972 0.16174638 0.14942228 -0.09764074 -389.30639 0 644600 -389.30639 -389.30639 0.50027681 0.28222231 0.69505528 0.52355283 -389.30639 0 644700 -389.30639 -389.30639 0.034883357 -0.025852368 0.062081043 0.068421394 -389.30639 0 644800 -389.30639 -389.30639 -0.0037566928 -0.0037455148 -0.0075556914 3.1127665e-05 -389.30639 0 644900 -389.30639 -389.30639 -0.0026359767 -0.0031972041 -0.001778227 -0.002932499 -389.30639 0 645000 -389.30639 -389.30639 0.00037180202 0.00051999711 0.00021235535 0.00038305359 -389.30639 0 645100 -389.30639 -389.30639 -9.1864463e-08 -7.9339864e-08 -1.2450536e-07 -7.1748162e-08 -389.30639 0 645200 -389.30639 -389.30639 3.9719507e-09 1.1953009e-08 -2.4897866e-09 2.4526301e-09 -389.30639 0 645266 -389.30639 -389.30639 -3.9447861e-09 -2.3780323e-09 -6.2556784e-09 -3.2006475e-09 -389.30639 0 Loop time of 1.56817 on 1 procs for 1224 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 = -389.303103491 -389.306388627 -389.306388627 Force two-norm initial, final = 0.568027 9.81757e-12 Force max component initial, final = 0.389443 7.58357e-12 Final line search alpha, max atom move = 1 7.58357e-12 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.279 | 1.279 | 1.279 | 0.0 | 81.56 Neigh | 0.091616 | 0.091616 | 0.091616 | 0.0 | 5.84 Comm | 0.047679 | 0.047679 | 0.047679 | 0.0 | 3.04 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.02 Modify | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 0.07 Other | | 0.1485 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14382 Ave neighs/atom = 123.983 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 : 645266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645266 -389.30875 -389.30875 -276.88341 -298.08278 -130.80953 -401.75794 -389.30875 0 645300 -389.31246 -389.31246 5.1277074 1.2570251 15.227934 -1.1018367 -389.31246 0 645400 -389.31371 -389.31371 -2.9375171 -7.8220086 14.226956 -15.217498 -389.31371 0 645500 -389.31388 -389.31388 0.96775983 1.04293 1.0192985 0.84105097 -389.31388 0 645600 -389.31389 -389.31389 -0.36820758 -0.4756871 -0.17895139 -0.44998427 -389.31389 0 645700 -389.31389 -389.31389 0.0070815697 0.027945663 -0.010400821 0.0036998669 -389.31389 0 645767 -389.31389 -389.31389 -9.2582169e-05 -0.0014493779 -2.7561572e-05 0.001199193 -389.31389 0 Loop time of 0.756229 on 1 procs for 501 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 = -389.308754132 -389.31388681 -389.31388681 Force two-norm initial, final = 0.633563 2.86112e-06 Force max component initial, final = 0.487227 1.75551e-06 Final line search alpha, max atom move = 1 1.75551e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53901 | 0.53901 | 0.53901 | 0.0 | 71.28 Neigh | 0.08286 | 0.08286 | 0.08286 | 0.0 | 10.96 Comm | 0.026033 | 0.026033 | 0.026033 | 0.0 | 3.44 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.07 Other | | 0.1077 | | | 14.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14422 ave 14422 max 14422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14422 Ave neighs/atom = 124.328 Neighbor list builds = 152 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 : 645767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645767 -389.3256 -389.3256 -208.792 -167.7027 -114.99032 -343.68297 -389.3256 0 645800 -389.3274 -389.3274 18.235775 18.877358 12.257152 23.572816 -389.3274 0 645900 -389.32803 -389.32803 0.91078165 5.25977 -0.54444142 -1.9829837 -389.32803 0 646000 -389.32805 -389.32805 0.0063786509 0.031413436 0.13122546 -0.14350295 -389.32805 0 646100 -389.32805 -389.32805 0.00056128425 0.012692957 -0.023104954 0.01209585 -389.32805 0 646200 -389.32805 -389.32805 -1.1303323e-06 -1.8283775e-05 7.6919312e-06 7.2008469e-06 -389.32805 0 646282 -389.32805 -389.32805 2.4193709e-06 2.6128406e-06 1.764599e-06 2.8806731e-06 -389.32805 0 Loop time of 0.4841 on 1 procs for 515 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.325595109 -389.328046973 -389.328046973 Force two-norm initial, final = 0.492179 6.96062e-09 Force max component initial, final = 0.416358 3.49061e-09 Final line search alpha, max atom move = 1 3.49061e-09 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36808 | 0.36808 | 0.36808 | 0.0 | 76.03 Neigh | 0.035517 | 0.035517 | 0.035517 | 0.0 | 7.34 Comm | 0.024921 | 0.024921 | 0.024921 | 0.0 | 5.15 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.09 Other | | 0.05503 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14438 Ave neighs/atom = 124.466 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 : 646282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646282 -389.34183 -389.34183 -193.29879 -105.86176 -134.60677 -339.42784 -389.34183 0 646300 -389.34335 -389.34335 103.87639 65.823065 77.33612 168.46998 -389.34335 0 646400 -389.34397 -389.34397 -4.2080681 -12.734915 5.7253137 -5.6146027 -389.34397 0 646500 -389.34399 -389.34399 -0.2556056 -0.47407644 -0.064392378 -0.22834798 -389.34399 0 646600 -389.34399 -389.34399 -0.40051249 -0.091058806 -0.54290359 -0.56757508 -389.34399 0 646700 -389.34399 -389.34399 -0.56019052 -0.87060927 -0.39568582 -0.41427647 -389.34399 0 646800 -389.34399 -389.34399 4.191442e-05 0.00020287221 -0.00093817578 0.00086104683 -389.34399 0 646900 -389.34399 -389.34399 1.6765648e-06 1.6339645e-06 1.6825427e-06 1.7131871e-06 -389.34399 0 647000 -389.34399 -389.34399 2.0427581e-07 1.7345685e-07 2.1156951e-07 2.2780107e-07 -389.34399 0 Loop time of 0.93651 on 1 procs for 718 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.341825845 -389.343992007 -389.343992007 Force two-norm initial, final = 0.470691 4.37193e-10 Force max component initial, final = 0.410974 2.75858e-10 Final line search alpha, max atom move = 1 2.75858e-10 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70999 | 0.70999 | 0.70999 | 0.0 | 75.81 Neigh | 0.097885 | 0.097885 | 0.097885 | 0.0 | 10.45 Comm | 0.01815 | 0.01815 | 0.01815 | 0.0 | 1.94 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.07 Other | | 0.1097 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 130 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 : 647000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647000 -389.35745 -389.35745 -200.93608 -79.911376 -163.1893 -359.70755 -389.35745 0 647100 -389.35978 -389.35978 5.8893099 18.147306 -0.68337789 0.20400138 -389.35978 0 647200 -389.35979 -389.35979 1.5433465 3.0230662 0.70407923 0.90289405 -389.35979 0 647300 -389.35979 -389.35979 0.92686255 1.5695315 1.7120371 -0.5009809 -389.35979 0 647400 -389.35979 -389.35979 0.091916759 0.10679553 0.10186938 0.067085365 -389.35979 0 647500 -389.35979 -389.35979 0.0039457472 0.0038473788 0.0032589377 0.004730925 -389.35979 0 647541 -389.35979 -389.35979 -0.0032956852 -0.0049200341 -0.024556917 0.019589895 -389.35979 0 Loop time of 0.730126 on 1 procs for 541 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.357446232 -389.359788256 -389.359788256 Force two-norm initial, final = 0.499785 3.88346e-05 Force max component initial, final = 0.435332 2.97098e-05 Final line search alpha, max atom move = 1 2.97098e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62048 | 0.62048 | 0.62048 | 0.0 | 84.98 Neigh | 0.026104 | 0.026104 | 0.026104 | 0.0 | 3.58 Comm | 0.013319 | 0.013319 | 0.013319 | 0.0 | 1.82 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.07 Other | | 0.06964 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14494 ave 14494 max 14494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14494 Ave neighs/atom = 124.948 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 : 647541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647541 -389.37137 -389.37137 -198.96857 -66.461384 -163.12976 -367.31458 -389.37137 0 647600 -389.37371 -389.37371 -9.451704 -4.2710311 -16.487934 -7.5961466 -389.37371 0 647700 -389.37382 -389.37382 -1.6840326 -1.1816306 -1.7889603 -2.081507 -389.37382 0 647800 -389.37382 -389.37382 0.005099326 -0.096049347 0.070461899 0.040885426 -389.37382 0 647900 -389.37382 -389.37382 -0.059520969 -0.81605958 1.4334937 -0.795997 -389.37382 0 648000 -389.37382 -389.37382 0.073658683 0.04187265 0.13819358 0.040909821 -389.37382 0 648100 -389.37382 -389.37382 0.10745607 0.17359535 0.13991848 0.0088543707 -389.37382 0 648200 -389.37382 -389.37382 0.052729167 0.03625883 0.11147899 0.010449675 -389.37382 0 648300 -389.37382 -389.37382 -0.034095865 -0.070354699 0.025993442 -0.057926339 -389.37382 0 648400 -389.37382 -389.37382 -0.0016030116 -0.0047957468 0.0028534897 -0.0028667778 -389.37382 0 648500 -389.37382 -389.37382 -0.017699717 -0.017298145 -0.022497559 -0.013303447 -389.37382 0 648600 -389.37382 -389.37382 9.4311321e-05 -0.0052708125 0.0039060731 0.0016476733 -389.37382 0 648692 -389.37382 -389.37382 -1.5191016e-08 2.4374123e-07 3.3210465e-08 -3.2252474e-07 -389.37382 0 Loop time of 1.52877 on 1 procs for 1151 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 = -389.371372673 -389.373823382 -389.373823382 Force two-norm initial, final = 0.506243 1.08862e-09 Force max component initial, final = 0.444349 3.90209e-10 Final line search alpha, max atom move = 1 3.90209e-10 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3151 | 1.3151 | 1.3151 | 0.0 | 86.02 Neigh | 0.036766 | 0.036766 | 0.036766 | 0.0 | 2.40 Comm | 0.042989 | 0.042989 | 0.042989 | 0.0 | 2.81 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.07 Other | | 0.1327 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 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 : 648692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648692 -389.38296 -389.38296 -264.5853 -143.42551 -172.52509 -477.8053 -389.38296 0 648700 -389.3852 -389.3852 30.223383 46.651965 43.812345 0.20583785 -389.3852 0 648800 -389.38755 -389.38755 -2.05367 -3.7410796 -1.4231131 -0.99681721 -389.38755 0 648900 -389.38755 -389.38755 0.81878008 0.65664596 0.94239557 0.85729871 -389.38755 0 649000 -389.38755 -389.38755 0.47513459 0.70817183 0.36177402 0.35545792 -389.38755 0 649100 -389.38756 -389.38756 0.63189038 0.49127559 1.3114773 0.092918238 -389.38756 0 649200 -389.38756 -389.38756 -0.068416929 -0.11394474 -0.08105392 -0.010252129 -389.38756 0 649300 -389.38756 -389.38756 4.2133112e-05 4.2241418e-05 4.0075885e-05 4.4082032e-05 -389.38756 0 649400 -389.38756 -389.38756 -5.3064375e-08 -4.9379168e-07 -1.1029564e-06 1.437555e-06 -389.38756 0 649500 -389.38756 -389.38756 -4.1100741e-08 -2.5160003e-08 -4.1415313e-08 -5.6726907e-08 -389.38756 0 649581 -389.38756 -389.38756 2.5722473e-08 -9.463273e-10 3.9798507e-08 3.8315239e-08 -389.38756 0 Loop time of 1.23499 on 1 procs for 889 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 = -389.382957532 -389.387555938 -389.387555938 Force two-norm initial, final = 0.65234 6.75269e-11 Force max component initial, final = 0.577778 4.80895e-11 Final line search alpha, max atom move = 1 4.80895e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0037 | 1.0037 | 1.0037 | 0.0 | 81.27 Neigh | 0.09072 | 0.09072 | 0.09072 | 0.0 | 7.35 Comm | 0.034382 | 0.034382 | 0.034382 | 0.0 | 2.78 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.07 Other | | 0.1052 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14515 ave 14515 max 14515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14515 Ave neighs/atom = 125.129 Neighbor list builds = 106 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 : 649581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649581 -389.40503 -389.40503 -438.10249 -311.73395 -208.8788 -793.69471 -389.40503 0 649600 -389.41219 -389.41219 75.887289 70.406863 77.789653 79.465351 -389.41219 0 649700 -389.41587 -389.41587 19.267771 45.216316 -18.906573 31.49357 -389.41587 0 649800 -389.41601 -389.41601 0.78934451 1.3133359 0.418953 0.63574461 -389.41601 0 649900 -389.41602 -389.41602 -0.043366043 -0.074679819 -0.056612422 0.0011941114 -389.41602 0 650000 -389.41602 -389.41602 0.24721482 0.25184723 -0.12798387 0.61778108 -389.41602 0 650100 -389.41602 -389.41602 0.056604552 -0.016237373 0.076677049 0.10937398 -389.41602 0 650124 -389.41602 -389.41602 0.010605702 0.0071812516 0.037563717 -0.012927863 -389.41602 0 Loop time of 0.835212 on 1 procs for 543 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 = -389.405026092 -389.416019724 -389.416019724 Force two-norm initial, final = 1.07668 4.88652e-05 Force max component initial, final = 0.959085 4.53289e-05 Final line search alpha, max atom move = 1 4.53289e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6231 | 0.6231 | 0.6231 | 0.0 | 74.60 Neigh | 0.11913 | 0.11913 | 0.11913 | 0.0 | 14.26 Comm | 0.04394 | 0.04394 | 0.04394 | 0.0 | 5.26 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.06 Other | | 0.04842 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 169 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 : 650124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650124 -389.4526 -389.4526 -471.17966 -363.7457 -241.7828 -808.01048 -389.4526 0 650200 -389.46132 -389.46132 15.141355 -4.3847119 35.767375 14.041404 -389.46132 0 650300 -389.4618 -389.4618 -1.743484 -8.4478214 1.7315799 1.4857895 -389.4618 0 650400 -389.46182 -389.46182 1.077466 1.4827294 -0.19812921 1.9477977 -389.46182 0 650500 -389.46182 -389.46182 2.3148874 1.5988029 3.3674565 1.9784028 -389.46182 0 650600 -389.46182 -389.46182 0.014411814 0.065075599 -0.0015743053 -0.020265851 -389.46182 0 650700 -389.46182 -389.46182 0.062012998 0.095143887 0.047548463 0.043346643 -389.46182 0 650722 -389.46182 -389.46182 0.02183486 0.026405186 0.014701582 0.024397812 -389.46182 0 Loop time of 0.796723 on 1 procs for 598 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.452595069 -389.461824666 -389.461824666 Force two-norm initial, final = 1.12778 4.78178e-05 Force max component initial, final = 0.975296 3.18426e-05 Final line search alpha, max atom move = 1 3.18426e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57985 | 0.57985 | 0.57985 | 0.0 | 72.78 Neigh | 0.094335 | 0.094335 | 0.094335 | 0.0 | 11.84 Comm | 0.032479 | 0.032479 | 0.032479 | 0.0 | 4.08 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.07 Other | | 0.08938 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 119 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 : 650722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650722 -389.50993 -389.50993 -402.32286 -308.85999 -216.038 -682.07058 -389.50993 0 650800 -389.51609 -389.51609 -1.2395957 16.182971 24.624314 -44.526071 -389.51609 0 650900 -389.51616 -389.51616 -0.11131359 -0.12090607 -0.17235052 -0.040684169 -389.51616 0 651000 -389.51616 -389.51616 -0.046904798 -0.12092324 0.20604435 -0.2258355 -389.51616 0 651100 -389.51616 -389.51616 0.16803292 0.33585979 0.057942696 0.11029629 -389.51616 0 651200 -389.51616 -389.51616 1.3269559e-05 -1.2794211e-05 3.4848098e-05 1.7754791e-05 -389.51616 0 651208 -389.51616 -389.51616 2.8138912e-05 0.00017549637 -0.00020589394 0.00011481431 -389.51616 0 Loop time of 0.584033 on 1 procs for 486 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 = -389.509931799 -389.516164368 -389.516164368 Force two-norm initial, final = 0.959645 3.72498e-07 Force max component initial, final = 0.822538 2.48124e-07 Final line search alpha, max atom move = 1 2.48124e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47609 | 0.47609 | 0.47609 | 0.0 | 81.52 Neigh | 0.028766 | 0.028766 | 0.028766 | 0.0 | 4.93 Comm | 0.022327 | 0.022327 | 0.022327 | 0.0 | 3.82 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.08 Other | | 0.05626 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651208 -389.56391 -389.56391 -291.46266 -209.19576 -142.42839 -522.76382 -389.56391 0 651300 -389.56743 -389.56743 65.817705 100.11061 60.240921 37.10158 -389.56743 0 651400 -389.56752 -389.56752 -0.21777664 0.72314605 0.25655274 -1.6330287 -389.56752 0 651500 -389.56753 -389.56753 -0.38847944 -0.49862693 -0.21719248 -0.44961889 -389.56753 0 651600 -389.56753 -389.56753 0.072768552 0.0069725973 0.75019239 -0.53885933 -389.56753 0 651700 -389.56753 -389.56753 0.0028286289 -0.0063206901 -0.0079913523 0.022797929 -389.56753 0 651800 -389.56753 -389.56753 -4.2322124e-06 -8.8845585e-06 -2.4785957e-08 -3.7872929e-06 -389.56753 0 651900 -389.56753 -389.56753 1.0617088e-06 2.7826747e-06 2.7669754e-07 1.2575421e-07 -389.56753 0 652000 -389.56753 -389.56753 -8.3183025e-09 1.0162753e-09 -2.4232112e-08 -1.7390708e-09 -389.56753 0 652014 -389.56753 -389.56753 -9.3562497e-09 1.2597171e-09 -9.9151638e-09 -1.9413302e-08 -389.56753 0 Loop time of 1.185 on 1 procs for 806 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 = -389.563910277 -389.567529105 -389.567529105 Force two-norm initial, final = 0.717504 2.88796e-11 Force max component initial, final = 0.630015 2.33985e-11 Final line search alpha, max atom move = 1 2.33985e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94842 | 0.94842 | 0.94842 | 0.0 | 80.04 Neigh | 0.1044 | 0.1044 | 0.1044 | 0.0 | 8.81 Comm | 0.043313 | 0.043313 | 0.043313 | 0.0 | 3.66 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.07 Other | | 0.08792 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 121 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 : 652014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652014 -389.60515 -389.60515 -189.53936 -138.82341 -75.538839 -354.25582 -389.60515 0 652100 -389.60679 -389.60679 0.053232835 3.3304334 -3.1741186 0.003383704 -389.60679 0 652200 -389.60681 -389.60681 1.1361261 1.7522632 0.15474053 1.5013745 -389.60681 0 652300 -389.60681 -389.60681 0.43899899 -0.13268177 1.1898082 0.25987051 -389.60681 0 652400 -389.60681 -389.60681 -0.31371046 -0.25681377 -0.37302506 -0.31129255 -389.60681 0 652500 -389.60681 -389.60681 -0.11229776 -0.28912089 -0.033137213 -0.014635185 -389.60681 0 652600 -389.60681 -389.60681 -0.13303764 -0.092121788 -0.19412502 -0.11286613 -389.60681 0 652700 -389.60681 -389.60681 -0.096684802 -0.052182576 -0.13789716 -0.099974667 -389.60681 0 652760 -389.60681 -389.60681 0.010519891 0.016137975 0.011500161 0.0039215387 -389.60681 0 Loop time of 1.03085 on 1 procs for 746 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.605150912 -389.606811838 -389.606811838 Force two-norm initial, final = 0.480166 2.98224e-05 Force max component initial, final = 0.426754 1.94351e-05 Final line search alpha, max atom move = 1 1.94351e-05 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82864 | 0.82864 | 0.82864 | 0.0 | 80.38 Neigh | 0.035351 | 0.035351 | 0.035351 | 0.0 | 3.43 Comm | 0.022572 | 0.022572 | 0.022572 | 0.0 | 2.19 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.0019121 | 0.0019121 | 0.0019121 | 0.0 | 0.19 Other | | 0.1423 | | | 13.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 652760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652760 -389.62842 -389.62842 -100.01889 -91.769016 -22.698861 -185.58878 -389.62842 0 652800 -389.62884 -389.62884 -7.0353062 -4.7348154 -7.5809105 -8.7901928 -389.62884 0 652900 -389.62887 -389.62887 0.17102563 0.10401397 0.17498502 0.23407791 -389.62887 0 653000 -389.62887 -389.62887 0.090036506 0.094029646 0.082431411 0.093648463 -389.62887 0 653100 -389.62887 -389.62887 0.1503126 0.16330027 0.15058601 0.13705154 -389.62887 0 653200 -389.62887 -389.62887 0.00051271941 0.0021379968 -2.6987846e-05 -0.00057285068 -389.62887 0 653220 -389.62887 -389.62887 0.00080052715 0.00079161205 -4.4034288e-05 0.0016540037 -389.62887 0 Loop time of 0.630983 on 1 procs for 460 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 = -389.628415341 -389.628867023 -389.628867023 Force two-norm initial, final = 0.25758 2.49753e-06 Force max component initial, final = 0.223511 1.99207e-06 Final line search alpha, max atom move = 1 1.99207e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.488 | 0.488 | 0.488 | 0.0 | 77.34 Neigh | 0.0383 | 0.0383 | 0.0383 | 0.0 | 6.07 Comm | 0.03071 | 0.03071 | 0.03071 | 0.0 | 4.87 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.07 Other | | 0.07343 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653220 -389.63246 -389.63246 -20.364351 -50.775052 17.28306 -27.60106 -389.63246 0 653300 -389.63247 -389.63247 1.0383591 0.8239273 1.0974523 1.1936976 -389.63247 0 653344 -389.63247 -389.63247 0.019418574 0.018015986 0.028899625 0.011340112 -389.63247 0 Loop time of 0.146902 on 1 procs for 124 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.632461896 -389.632473129 -389.632473129 Force two-norm initial, final = 0.0730857 4.62991e-05 Force max component initial, final = 0.0611422 3.47975e-05 Final line search alpha, max atom move = 1 3.47975e-05 Iterations, force evaluations = 124 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12574 | 0.12574 | 0.12574 | 0.0 | 85.59 Neigh | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.43 Comm | 0.0024514 | 0.0024514 | 0.0024514 | 0.0 | 1.67 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.01 Modify | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.06 Other | | 0.01798 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 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 : 653344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653344 -389.61951 -389.61951 51.303654 -0.6904861 46.098529 108.50292 -389.61951 0 653400 -389.61967 -389.61967 2.7513597 7.071629 0.81158606 0.37086396 -389.61967 0 653500 -389.61967 -389.61967 0.16969655 0.28677449 0.13984075 0.082474427 -389.61967 0 653600 -389.61967 -389.61967 0.12925065 0.12739826 0.18882355 0.071530147 -389.61967 0 653700 -389.61967 -389.61967 0.59374856 0.6861226 0.15537188 0.93975121 -389.61967 0 653800 -389.61967 -389.61967 -3.4750242e-05 8.5380373e-05 2.2085898e-05 -0.000211717 -389.61967 0 653836 -389.61967 -389.61967 -1.0278229e-05 0.00017244982 -0.00016093227 -4.2352235e-05 -389.61967 0 Loop time of 0.677546 on 1 procs for 492 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 = -389.619513914 -389.619669765 -389.619669765 Force two-norm initial, final = 0.146293 3.61374e-07 Force max component initial, final = 0.130653 2.0768e-07 Final line search alpha, max atom move = 1 2.0768e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58635 | 0.58635 | 0.58635 | 0.0 | 86.54 Neigh | 0.013365 | 0.013365 | 0.013365 | 0.0 | 1.97 Comm | 0.011707 | 0.011707 | 0.011707 | 0.0 | 1.73 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.06 Other | | 0.0656 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653836 -389.59416 -389.59416 119.01707 73.483597 66.069317 217.49829 -389.59416 0 653900 -389.59474 -389.59474 -1.419807 -0.67718744 -0.46446638 -3.1177672 -389.59474 0 654000 -389.59476 -389.59476 -0.17223448 -0.62541118 0.24170029 -0.13299254 -389.59476 0 654100 -389.59476 -389.59476 -0.16484528 -0.1498549 -0.21622674 -0.12845421 -389.59476 0 654200 -389.59476 -389.59476 0.059857347 0.064962095 0.045500271 0.069109676 -389.59476 0 654300 -389.59476 -389.59476 0.023395737 0.020289132 0.027649582 0.022248496 -389.59476 0 654400 -389.59476 -389.59476 8.9767785e-05 9.9180696e-05 7.8054086e-05 9.2068574e-05 -389.59476 0 654445 -389.59476 -389.59476 -3.5423662e-07 -4.8062005e-07 -1.2702865e-06 6.8819667e-07 -389.59476 0 Loop time of 0.828072 on 1 procs for 609 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 = -389.594163429 -389.594759304 -389.594759304 Force two-norm initial, final = 0.295785 1.16583e-08 Force max component initial, final = 0.261917 2.64809e-09 Final line search alpha, max atom move = 1 2.64809e-09 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66784 | 0.66784 | 0.66784 | 0.0 | 80.65 Neigh | 0.052512 | 0.052512 | 0.052512 | 0.0 | 6.34 Comm | 0.053984 | 0.053984 | 0.053984 | 0.0 | 6.52 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.07 Other | | 0.05307 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 654445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654445 -389.56243 -389.56243 191.96808 191.35982 81.013098 303.53133 -389.56243 0 654500 -389.56353 -389.56353 5.6810131 23.560974 0.85975056 -7.3776851 -389.56353 0 654600 -389.56357 -389.56357 1.0236025 1.067302 0.92909437 1.0744111 -389.56357 0 654700 -389.56357 -389.56357 0.1604214 0.20522002 0.15846857 0.11757562 -389.56357 0 654800 -389.56357 -389.56357 0.0041777022 0.0010559802 0.014738424 -0.0032612975 -389.56357 0 654900 -389.56357 -389.56357 -0.0072288087 -0.007831852 -0.0067406197 -0.0071139545 -389.56357 0 654962 -389.56357 -389.56357 -9.0888257e-05 0.00063178707 0.00045569366 -0.0013601455 -389.56357 0 Loop time of 0.389487 on 1 procs for 517 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.562426398 -389.563569304 -389.563569304 Force two-norm initial, final = 0.452678 1.8986e-06 Force max component initial, final = 0.365578 1.63819e-06 Final line search alpha, max atom move = 1 1.63819e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30757 | 0.30757 | 0.30757 | 0.0 | 78.97 Neigh | 0.019054 | 0.019054 | 0.019054 | 0.0 | 4.89 Comm | 0.021939 | 0.021939 | 0.021939 | 0.0 | 5.63 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.11 Other | | 0.04041 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 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 : 654962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654962 -389.53154 -389.53154 280.73059 371.14801 94.504897 376.53885 -389.53154 0 655000 -389.53316 -389.53316 40.176015 0.24697561 78.825504 41.455564 -389.53316 0 655100 -389.53334 -389.53334 -0.12738756 -1.0511399 -1.7513945 2.4203717 -389.53334 0 655200 -389.53334 -389.53334 -0.048257977 0.13262086 0.015146275 -0.29254107 -389.53334 0 655300 -389.53334 -389.53334 -0.21260405 -0.29185485 -0.13848581 -0.20747149 -389.53334 0 655400 -389.53334 -389.53334 -0.00036280144 -0.00037705444 -0.0003578196 -0.00035353029 -389.53334 0 655500 -389.53334 -389.53334 5.1969893e-07 7.6598384e-07 5.2424799e-07 2.6886496e-07 -389.53334 0 655578 -389.53334 -389.53334 -1.0614719e-09 -4.7389806e-09 -3.5617149e-09 5.1162798e-09 -389.53334 0 Loop time of 0.795016 on 1 procs for 616 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 = -389.531537633 -389.533340689 -389.533340689 Force two-norm initial, final = 0.656446 1.23503e-11 Force max component initial, final = 0.453629 6.1645e-12 Final line search alpha, max atom move = 1 6.1645e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71142 | 0.71142 | 0.71142 | 0.0 | 89.49 Neigh | 0.027985 | 0.027985 | 0.027985 | 0.0 | 3.52 Comm | 0.013517 | 0.013517 | 0.013517 | 0.0 | 1.70 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.08 Other | | 0.04136 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655578 -389.50957 -389.50957 362.21282 554.56126 101.63654 430.44067 -389.50957 0 655600 -389.51153 -389.51153 31.723798 55.560105 7.8030285 31.808261 -389.51153 0 655700 -389.51199 -389.51199 -10.043876 1.4396307 -37.107472 5.536213 -389.51199 0 655800 -389.51202 -389.51202 0.23128667 0.078344165 0.5210031 0.094512749 -389.51202 0 655900 -389.51202 -389.51202 0.098842867 0.082862612 0.17053443 0.043131555 -389.51202 0 656000 -389.51202 -389.51202 -0.0078613644 0.0214603 -0.0020225243 -0.043021869 -389.51202 0 656100 -389.51202 -389.51202 0.0069867986 0.015947817 -0.0087326831 0.013745262 -389.51202 0 656164 -389.51202 -389.51202 -0.00060253812 -0.00060293067 -0.00060332132 -0.00060136238 -389.51202 0 Loop time of 0.777231 on 1 procs for 586 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 = -389.509574488 -389.512017667 -389.512017667 Force two-norm initial, final = 0.863148 1.46052e-06 Force max component initial, final = 0.66837 7.27817e-07 Final line search alpha, max atom move = 1 7.27817e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60742 | 0.60742 | 0.60742 | 0.0 | 78.15 Neigh | 0.055014 | 0.055014 | 0.055014 | 0.0 | 7.08 Comm | 0.013443 | 0.013443 | 0.013443 | 0.0 | 1.73 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.07 Other | | 0.1007 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 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 : 656164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656164 -389.4995 -389.4995 294.05074 412.86752 73.796134 395.48857 -389.4995 0 656200 -389.50102 -389.50102 5.0458016 11.893342 3.2204434 0.023618949 -389.50102 0 656300 -389.50129 -389.50129 3.7875235 -0.14518684 7.3774797 4.1302776 -389.50129 0 656400 -389.50131 -389.50131 -0.15274586 -0.10751984 -0.27847486 -0.072242883 -389.50131 0 656475 -389.50131 -389.50131 0.00036349677 0.00085536898 -0.003804068 0.0040391893 -389.50131 0 Loop time of 0.458262 on 1 procs for 311 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 = -389.499504452 -389.501309517 -389.501309517 Force two-norm initial, final = 0.701313 7.79945e-06 Force max component initial, final = 0.497873 4.87108e-06 Final line search alpha, max atom move = 1 4.87108e-06 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35172 | 0.35172 | 0.35172 | 0.0 | 76.75 Neigh | 0.049523 | 0.049523 | 0.049523 | 0.0 | 10.81 Comm | 0.024283 | 0.024283 | 0.024283 | 0.0 | 5.30 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.09 Other | | 0.03227 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14615 ave 14615 max 14615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14615 Ave neighs/atom = 125.991 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 : 656475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656475 -389.49113 -389.49113 144.33818 67.726189 39.388945 325.8994 -389.49113 0 656500 -389.49188 -389.49188 0.36805334 3.3662615 5.1516474 -7.4137489 -389.49188 0 656600 -389.49213 -389.49213 -0.76950193 -1.0036651 -0.717683 -0.58715764 -389.49213 0 656700 -389.49214 -389.49214 -0.20017358 0.20426762 -0.44908078 -0.35570756 -389.49214 0 656800 -389.49214 -389.49214 -0.060172206 -0.13697583 -0.081600328 0.038059535 -389.49214 0 656900 -389.49214 -389.49214 -0.0032502069 -0.0024969654 -0.0073065868 5.293138e-05 -389.49214 0 657000 -389.49214 -389.49214 -0.0054456435 -0.0060218081 -0.0034534397 -0.0068616828 -389.49214 0 657100 -389.49214 -389.49214 1.3092693e-06 5.0151119e-05 5.8467469e-05 -0.00010469078 -389.49214 0 657176 -389.49214 -389.49214 7.1949871e-06 -5.1571058e-05 1.570418e-06 7.1585601e-05 -389.49214 0 Loop time of 0.986451 on 1 procs for 701 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 = -389.491132804 -389.492136073 -389.492136073 Force two-norm initial, final = 0.40789 1.0697e-07 Force max component initial, final = 0.393179 8.63431e-08 Final line search alpha, max atom move = 1 8.63431e-08 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78663 | 0.78663 | 0.78663 | 0.0 | 79.74 Neigh | 0.025499 | 0.025499 | 0.025499 | 0.0 | 2.58 Comm | 0.017125 | 0.017125 | 0.017125 | 0.0 | 1.74 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.07 Other | | 0.1564 | | | 15.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 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 : 657176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657176 -389.47881 -389.47881 134.70773 14.589111 35.346572 354.18752 -389.47881 0 657200 -389.47978 -389.47978 -61.432846 -30.889252 -17.056679 -136.35261 -389.47978 0 657300 -389.48008 -389.48008 -0.88595658 -1.445179 -0.5655473 -0.64714338 -389.48008 0 657400 -389.4801 -389.4801 -0.15220131 -0.15262296 -0.14945684 -0.15452414 -389.4801 0 657500 -389.4801 -389.4801 -0.10605412 -0.057053526 -0.034989723 -0.22611912 -389.4801 0 657600 -389.4801 -389.4801 0.50667985 0.53660197 0.50983833 0.47359925 -389.4801 0 657700 -389.4801 -389.4801 -0.00062830655 -0.00047358508 -0.00096841976 -0.00044291482 -389.4801 0 657800 -389.4801 -389.4801 -3.4632842e-06 -1.7926083e-07 2.1752257e-05 -3.1962849e-05 -389.4801 0 657900 -389.4801 -389.4801 2.1408941e-08 1.1309054e-10 4.2675651e-08 2.1438082e-08 -389.4801 0 658000 -389.4801 -389.4801 1.5242522e-08 7.812234e-09 1.0585317e-08 2.7330016e-08 -389.4801 0 658060 -389.4801 -389.4801 5.3551075e-09 1.102253e-08 4.1125702e-09 9.3022243e-10 -389.4801 0 Loop time of 1.19168 on 1 procs for 884 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 = -389.478812852 -389.480095737 -389.480095737 Force two-norm initial, final = 0.432456 1.55912e-11 Force max component initial, final = 0.427425 1.33085e-11 Final line search alpha, max atom move = 1 1.33085e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90328 | 0.90328 | 0.90328 | 0.0 | 75.80 Neigh | 0.072634 | 0.072634 | 0.072634 | 0.0 | 6.10 Comm | 0.069361 | 0.069361 | 0.069361 | 0.0 | 5.82 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.07 Other | | 0.1454 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14571 ave 14571 max 14571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14571 Ave neighs/atom = 125.612 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 : 658060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658060 -389.46521 -389.46521 166.53401 33.795092 39.896813 425.91013 -389.46521 0 658100 -389.46689 -389.46689 -66.261553 -39.009818 -39.359343 -120.4155 -389.46689 0 658200 -389.46764 -389.46764 -7.7486552 -17.274523 -15.930406 9.9589631 -389.46764 0 658300 -389.46768 -389.46768 -3.7050154 -4.3325617 -4.4447276 -2.3377568 -389.46768 0 658400 -389.46768 -389.46768 -0.31524358 -1.3704102 -0.05898381 0.48366327 -389.46768 0 658500 -389.46768 -389.46768 -0.039728232 -0.048915411 -0.040892199 -0.029377085 -389.46768 0 658600 -389.46768 -389.46768 -0.0016532562 -0.0014977431 -0.0020318793 -0.0014301464 -389.46768 0 658700 -389.46768 -389.46768 -0.001181674 -0.0012954925 -0.0010684024 -0.001181127 -389.46768 0 658766 -389.46768 -389.46768 0.00034752378 0.00031977817 0.00047302901 0.00024976415 -389.46768 0 Loop time of 0.973144 on 1 procs for 706 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 = -389.465206901 -389.467683072 -389.467683072 Force two-norm initial, final = 0.520547 1.33227e-06 Force max component initial, final = 0.514152 5.71591e-07 Final line search alpha, max atom move = 1 5.71591e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68302 | 0.68302 | 0.68302 | 0.0 | 70.19 Neigh | 0.094784 | 0.094784 | 0.094784 | 0.0 | 9.74 Comm | 0.10728 | 0.10728 | 0.10728 | 0.0 | 11.02 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.06 Other | | 0.08731 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14549 ave 14549 max 14549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14549 Ave neighs/atom = 125.422 Neighbor list builds = 168 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658766 -389.45518 -389.45518 188.42319 45.903739 43.940728 475.42511 -389.45518 0 658800 -389.4577 -389.4577 -102.60314 41.440991 -235.84352 -113.4069 -389.4577 0 658900 -389.45856 -389.45856 -2.1240587 -1.329771 -2.8707505 -2.1716545 -389.45856 0 659000 -389.45858 -389.45858 0.68047497 1.0890291 0.60980636 0.34258946 -389.45858 0 659100 -389.45858 -389.45858 -0.059368104 -0.43352492 0.028689835 0.22673077 -389.45858 0 659189 -389.45858 -389.45858 -1.8715414e-05 0.00023509067 -0.00055504928 0.00026381236 -389.45858 0 Loop time of 0.610002 on 1 procs for 423 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.45517658 -389.45857633 -389.45857633 Force two-norm initial, final = 0.581952 1.63981e-06 Force max component initial, final = 0.574272 6.71202e-07 Final line search alpha, max atom move = 1 6.71202e-07 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4606 | 0.4606 | 0.4606 | 0.0 | 75.51 Neigh | 0.039591 | 0.039591 | 0.039591 | 0.0 | 6.49 Comm | 0.042935 | 0.042935 | 0.042935 | 0.0 | 7.04 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.07 Other | | 0.06639 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 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 : 659189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659189 -389.44924 -389.44924 34.188809 -118.14595 15.871681 204.8407 -389.44924 0 659200 -389.44941 -389.44941 -33.502888 16.876141 -44.841082 -72.543723 -389.44941 0 659300 -389.44958 -389.44958 0.60488883 0.56860738 0.35617056 0.88988856 -389.44958 0 659400 -389.44958 -389.44958 -0.021008199 -0.049779475 0.0044863709 -0.017731492 -389.44958 0 659500 -389.44958 -389.44958 -0.00043294076 -0.0009843827 -0.00027700426 -3.7435318e-05 -389.44958 0 659576 -389.44958 -389.44958 -4.323303e-07 8.1231515e-06 1.7013529e-05 -2.6433671e-05 -389.44958 0 Loop time of 0.504865 on 1 procs for 387 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 = -389.449236683 -389.449579193 -389.449579193 Force two-norm initial, final = 0.287666 7.40248e-08 Force max component initial, final = 0.247604 3.1943e-08 Final line search alpha, max atom move = 1 3.1943e-08 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39018 | 0.39018 | 0.39018 | 0.0 | 77.28 Neigh | 0.037638 | 0.037638 | 0.037638 | 0.0 | 7.46 Comm | 0.031883 | 0.031883 | 0.031883 | 0.0 | 6.32 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.08 Other | | 0.04468 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 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 : 659576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659576 -389.44314 -389.44314 -181.92329 -447.72149 -23.629587 -74.418793 -389.44314 0 659600 -389.44373 -389.44373 -8.9022956 -11.662517 -5.1700973 -9.8742723 -389.44373 0 659700 -389.44375 -389.44375 0.091437827 -0.2276967 0.58312528 -0.081115103 -389.44375 0 659800 -389.44375 -389.44375 0.0042500895 0.04306368 0.00090483069 -0.031218242 -389.44375 0 659900 -389.44375 -389.44375 0.0016667738 0.0064720375 -0.0029297614 0.0014580454 -389.44375 0 660000 -389.44375 -389.44375 -1.2799616e-05 -4.7868647e-06 -2.4516278e-06 -3.1160356e-05 -389.44375 0 660100 -389.44375 -389.44375 -1.4522716e-08 -2.1319005e-08 -1.4802014e-08 -7.4471286e-09 -389.44375 0 660154 -389.44375 -389.44375 -2.331125e-09 -2.9210651e-09 -4.6460025e-09 5.7369254e-10 -389.44375 0 Loop time of 0.534802 on 1 procs for 578 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 = -389.443144749 -389.443751572 -389.443751572 Force two-norm initial, final = 0.552336 8.62174e-12 Force max component initial, final = 0.541254 5.61364e-12 Final line search alpha, max atom move = 1 5.61364e-12 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44927 | 0.44927 | 0.44927 | 0.0 | 84.01 Neigh | 0.015105 | 0.015105 | 0.015105 | 0.0 | 2.82 Comm | 0.012453 | 0.012453 | 0.012453 | 0.0 | 2.33 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.09 Other | | 0.05737 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14525 ave 14525 max 14525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14525 Ave neighs/atom = 125.216 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 : 660154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660154 -389.44628 -389.44628 -250.8936 -522.14993 -38.311248 -192.21963 -389.44628 0 660200 -389.44738 -389.44738 4.0591313 2.5726388 9.8817908 -0.27703581 -389.44738 0 660300 -389.44743 -389.44743 -0.50891101 -1.0852625 0.24639798 -0.68786857 -389.44743 0 660400 -389.44743 -389.44743 -0.64817441 -1.5068486 0.36322677 -0.80090142 -389.44743 0 660500 -389.44743 -389.44743 -0.036279865 -0.084067812 -0.004278585 -0.020493199 -389.44743 0 660600 -389.44743 -389.44743 -0.00058624933 -0.0016680657 0.00071108881 -0.00080177115 -389.44743 0 660654 -389.44743 -389.44743 -0.0012822091 -0.0011493458 -0.0013702939 -0.0013269876 -389.44743 0 Loop time of 0.622133 on 1 procs for 500 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.446284154 -389.447428179 -389.447428179 Force two-norm initial, final = 0.678259 2.70899e-06 Force max component initial, final = 0.631043 1.65494e-06 Final line search alpha, max atom move = 1 1.65494e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5084 | 0.5084 | 0.5084 | 0.0 | 81.72 Neigh | 0.032793 | 0.032793 | 0.032793 | 0.0 | 5.27 Comm | 0.011015 | 0.011015 | 0.011015 | 0.0 | 1.77 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.07 Other | | 0.06937 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14525 ave 14525 max 14525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14525 Ave neighs/atom = 125.216 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 : 660654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660654 -389.45672 -389.45672 -186.22681 -351.63766 -22.136152 -184.90662 -389.45672 0 660700 -389.45745 -389.45745 -2.8661449 -1.0127745 -18.536999 10.951339 -389.45745 0 660800 -389.45748 -389.45748 -0.88420748 -1.7059246 -0.21361861 -0.7330792 -389.45748 0 660900 -389.45748 -389.45748 0.066293385 0.045377841 0.087798774 0.065703541 -389.45748 0 661000 -389.45748 -389.45748 0.065658258 0.11200261 0.072605447 0.012366717 -389.45748 0 661100 -389.45748 -389.45748 0.0041846453 0.001531614 0.0052620062 0.0057603158 -389.45748 0 661200 -389.45748 -389.45748 -0.0005274351 -0.00071110108 -0.00054570876 -0.00032549546 -389.45748 0 661293 -389.45748 -389.45748 2.0651324e-06 3.2090736e-07 -7.6481134e-07 6.6393011e-06 -389.45748 0 Loop time of 0.416783 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 = -389.456721314 -389.457483637 -389.457483637 Force two-norm initial, final = 0.484859 8.09905e-09 Force max component initial, final = 0.424803 8.01932e-09 Final line search alpha, max atom move = 1 8.01932e-09 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34481 | 0.34481 | 0.34481 | 0.0 | 82.73 Neigh | 0.011356 | 0.011356 | 0.011356 | 0.0 | 2.72 Comm | 0.01456 | 0.01456 | 0.01456 | 0.0 | 3.49 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.03 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.14 Other | | 0.04533 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14541 Ave neighs/atom = 125.353 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 : 661293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661293 -389.46745 -389.46745 -109.48909 -194.55839 0.19591407 -134.1048 -389.46745 0 661300 -389.4677 -389.4677 -13.230106 -14.175931 -14.093517 -11.420871 -389.4677 0 661400 -389.4678 -389.4678 -5.8879902 -4.4484674 -5.6115842 -7.6039189 -389.4678 0 661500 -389.4678 -389.4678 0.067834058 0.054276937 0.090320334 0.058904902 -389.4678 0 661600 -389.4678 -389.4678 0.060532364 0.088971475 -0.070217995 0.16284361 -389.4678 0 661700 -389.4678 -389.4678 0.00072502874 0.0020262411 0.0011931576 -0.0010443124 -389.4678 0 661718 -389.4678 -389.4678 -0.00024849008 -0.0039750798 0.0017360699 0.0014935397 -389.4678 0 Loop time of 0.396752 on 1 procs for 425 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 = -389.46744865 -389.467801245 -389.467801245 Force two-norm initial, final = 0.288718 5.71741e-06 Force max component initial, final = 0.234974 4.80098e-06 Final line search alpha, max atom move = 1 4.80098e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3132 | 0.3132 | 0.3132 | 0.0 | 78.94 Neigh | 0.0083497 | 0.0083497 | 0.0083497 | 0.0 | 2.10 Comm | 0.0093012 | 0.0093012 | 0.0093012 | 0.0 | 2.34 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.09 Other | | 0.06544 | | | 16.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14541 Ave neighs/atom = 125.353 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 : 661718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661718 -389.47377 -389.47377 -42.764023 -87.791195 24.176117 -64.676991 -389.47377 0 661800 -389.47386 -389.47386 -0.11173812 -0.13607076 -0.10859221 -0.090551377 -389.47386 0 661900 -389.47386 -389.47386 0.0065743227 0.013100662 0.010696737 -0.0040744304 -389.47386 0 661950 -389.47386 -389.47386 0.00045388728 0.011216188 -0.018401935 0.0085474088 -389.47386 0 Loop time of 0.297168 on 1 procs for 232 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.473773388 -389.473856256 -389.473856256 Force two-norm initial, final = 0.13652 2.81458e-05 Force max component initial, final = 0.10601 2.22174e-05 Final line search alpha, max atom move = 1 2.22174e-05 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25145 | 0.25145 | 0.25145 | 0.0 | 84.62 Neigh | 0.020831 | 0.020831 | 0.020831 | 0.0 | 7.01 Comm | 0.0059967 | 0.0059967 | 0.0059967 | 0.0 | 2.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.08 Other | | 0.01862 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14557 ave 14557 max 14557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14557 Ave neighs/atom = 125.491 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 : 661950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661950 -389.47293 -389.47293 18.403265 -12.454412 52.10517 15.559038 -389.47293 0 662000 -389.47294 -389.47294 0.14712391 0.055975631 0.11829782 0.26709827 -389.47294 0 662100 -389.47294 -389.47294 -0.0079675579 0.0075870996 0.042864007 -0.07435378 -389.47294 0 662200 -389.47294 -389.47294 0.10114981 0.1450875 0.085263832 0.073098102 -389.47294 0 662300 -389.47294 -389.47294 -0.0060870758 -0.0064191123 -0.012063211 0.00022109614 -389.47294 0 662400 -389.47294 -389.47294 -1.7590142e-05 -2.1657485e-05 -6.3249811e-05 3.2136871e-05 -389.47294 0 Loop time of 0.315059 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 = -389.472934809 -389.472941441 -389.472941441 Force two-norm initial, final = 0.0675469 8.99451e-08 Force max component initial, final = 0.0629143 7.63679e-08 Final line search alpha, max atom move = 1 7.63679e-08 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26661 | 0.26661 | 0.26661 | 0.0 | 84.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01078 | 0.01078 | 0.01078 | 0.0 | 3.42 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.14 Other | | 0.03715 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14565 ave 14565 max 14565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14565 Ave neighs/atom = 125.56 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 : 662400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662400 -389.46389 -389.46389 82.475552 51.796886 87.76477 107.865 -389.46389 0 662500 -389.4641 -389.4641 6.6513624 4.9162491 7.283889 7.7539491 -389.4641 0 662600 -389.4641 -389.4641 -0.24719008 -0.22363886 -0.27171483 -0.24621655 -389.4641 0 662700 -389.4641 -389.4641 0.00089682139 0.00069933289 0.0014054096 0.00058572171 -389.4641 0 662781 -389.4641 -389.4641 -1.46245e-05 -8.3295955e-06 -5.9439723e-06 -2.9599932e-05 -389.4641 0 Loop time of 0.261824 on 1 procs for 381 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 = -389.463888392 -389.464101689 -389.464101689 Force two-norm initial, final = 0.182648 3.86847e-08 Force max component initial, final = 0.130245 3.57426e-08 Final line search alpha, max atom move = 1 3.57426e-08 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21436 | 0.21436 | 0.21436 | 0.0 | 81.87 Neigh | 0.0084813 | 0.0084813 | 0.0084813 | 0.0 | 3.24 Comm | 0.0092573 | 0.0092573 | 0.0092573 | 0.0 | 3.54 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.03 Modify | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.13 Other | | 0.02929 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14541 Ave neighs/atom = 125.353 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 : 662781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662781 -389.44766 -389.44766 147.40148 117.54174 133.35147 191.31124 -389.44766 0 662800 -389.4483 -389.4483 -3.6272603 3.086863 -8.887169 -5.0814749 -389.4483 0 662900 -389.44841 -389.44841 -0.60469365 -0.31894584 -0.86431138 -0.63082373 -389.44841 0 663000 -389.44841 -389.44841 -0.04092984 -0.48213635 -0.08253201 0.44187884 -389.44841 0 663100 -389.44841 -389.44841 0.036775688 0.034592479 0.040668042 0.035066542 -389.44841 0 663200 -389.44841 -389.44841 -0.00059250027 -0.00073357865 -0.00048446259 -0.00055945958 -389.44841 0 663300 -389.44841 -389.44841 1.2888206e-07 1.2614703e-07 1.4495204e-07 1.1554711e-07 -389.44841 0 663400 -389.44841 -389.44841 4.8487581e-09 1.8862827e-08 -4.675663e-09 3.591105e-10 -389.44841 0 663432 -389.44841 -389.44841 -4.0673636e-09 -6.2044849e-09 -5.7294881e-09 -2.6811791e-10 -389.44841 0 Loop time of 0.532395 on 1 procs for 651 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 = -389.447655 -389.44841165 -389.44841165 Force two-norm initial, final = 0.322475 1.58258e-11 Force max component initial, final = 0.231034 7.49448e-12 Final line search alpha, max atom move = 1 7.49448e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43495 | 0.43495 | 0.43495 | 0.0 | 81.70 Neigh | 0.015887 | 0.015887 | 0.015887 | 0.0 | 2.98 Comm | 0.014758 | 0.014758 | 0.014758 | 0.0 | 2.77 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.11 Other | | 0.06612 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14525 ave 14525 max 14525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14525 Ave neighs/atom = 125.216 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 : 663432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663432 -389.42771 -389.42771 207.02206 192.84611 187.78041 240.43965 -389.42771 0 663500 -389.4292 -389.4292 -3.5767827 -6.0807899 4.1967605 -8.8463187 -389.4292 0 663600 -389.42924 -389.42924 1.986273 4.3880198 1.0647381 0.50606107 -389.42924 0 663700 -389.42924 -389.42924 1.0319309 0.57022469 0.49004458 2.0355233 -389.42924 0 663800 -389.42924 -389.42924 0.21174186 0.26522626 0.26604653 0.1039528 -389.42924 0 663900 -389.42924 -389.42924 -0.0014576026 -0.0082837138 0.00034677327 0.0035641327 -389.42924 0 664000 -389.42924 -389.42924 -0.00011255405 0.0014772035 -0.00078499634 -0.0010298693 -389.42924 0 664025 -389.42924 -389.42924 8.5651847e-05 0.00024415767 2.6051562e-05 -1.3253695e-05 -389.42924 0 Loop time of 0.413005 on 1 procs for 593 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 = -389.427713526 -389.429242595 -389.429242595 Force two-norm initial, final = 0.446483 4.66992e-07 Force max component initial, final = 0.290433 2.95016e-07 Final line search alpha, max atom move = 1 2.95016e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32938 | 0.32938 | 0.32938 | 0.0 | 79.75 Neigh | 0.023619 | 0.023619 | 0.023619 | 0.0 | 5.72 Comm | 0.015009 | 0.015009 | 0.015009 | 0.0 | 3.63 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.14 Other | | 0.0443 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14525 ave 14525 max 14525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14525 Ave neighs/atom = 125.216 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 : 664025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664025 -389.4091 -389.4091 256.82495 264.74815 234.58507 271.14163 -389.4091 0 664100 -389.41138 -389.41138 -0.001026381 2.186023 -2.2112938 0.022191665 -389.41138 0 664200 -389.41141 -389.41141 0.97856914 0.92502216 0.87463678 1.1360485 -389.41141 0 664300 -389.41141 -389.41141 0.010312816 0.0089530777 0.011241018 0.010744352 -389.41141 0 664400 -389.41141 -389.41141 0.016008956 0.018382753 0.020268779 0.0093753351 -389.41141 0 664454 -389.41141 -389.41141 -0.013644529 -0.011962729 -0.015446227 -0.013524631 -389.41141 0 Loop time of 0.274369 on 1 procs for 429 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 = -389.409103834 -389.411413968 -389.411413968 Force two-norm initial, final = 0.551413 2.88392e-05 Force max component initial, final = 0.327639 1.86717e-05 Final line search alpha, max atom move = 1 1.86717e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22258 | 0.22258 | 0.22258 | 0.0 | 81.12 Neigh | 0.012285 | 0.012285 | 0.012285 | 0.0 | 4.48 Comm | 0.0096247 | 0.0096247 | 0.0096247 | 0.0 | 3.51 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.13 Other | | 0.02944 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 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 : 664454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664454 -389.39511 -389.39511 240.22328 242.44999 219.45798 258.76187 -389.39511 0 664500 -389.39731 -389.39731 12.440965 -6.2929105 -21.328255 64.94406 -389.39731 0 664600 -389.39742 -389.39742 -2.8196398 -2.8243636 -2.8451105 -2.7894452 -389.39742 0 664700 -389.39742 -389.39742 0.47878634 0.58126338 0.41829592 0.43679971 -389.39742 0 664800 -389.39742 -389.39742 -0.092176268 -0.17904366 0.041121052 -0.1386062 -389.39742 0 664900 -389.39742 -389.39742 0.0030296845 0.0085260748 0.0038067365 -0.0032437579 -389.39742 0 665000 -389.39742 -389.39742 0.0020275544 -0.02026469 0.015539137 0.010808216 -389.39742 0 665100 -389.39742 -389.39742 0.016317065 0.020347333 0.0098395434 0.01876432 -389.39742 0 665105 -389.39742 -389.39742 -0.0051172213 -0.018111616 -0.00097966171 0.0037396133 -389.39742 0 Loop time of 0.427122 on 1 procs for 651 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 = -389.395111677 -389.397420206 -389.397420206 Force two-norm initial, final = 0.518188 2.28971e-05 Force max component initial, final = 0.312832 2.19049e-05 Final line search alpha, max atom move = 1 2.19049e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34034 | 0.34034 | 0.34034 | 0.0 | 79.68 Neigh | 0.025786 | 0.025786 | 0.025786 | 0.0 | 6.04 Comm | 0.015374 | 0.015374 | 0.015374 | 0.0 | 3.60 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.03 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.13 Other | | 0.04493 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14508 ave 14508 max 14508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14508 Ave neighs/atom = 125.069 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 : 665105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665105 -389.38397 -389.38397 203.80096 186.76275 194.91896 229.72118 -389.38397 0 665200 -389.38593 -389.38593 -5.7849454 7.9764179 -19.21323 -6.1180244 -389.38593 0 665300 -389.38598 -389.38598 9.5945249 9.1726499 12.159552 7.4513732 -389.38598 0 665400 -389.38598 -389.38598 -0.0069056708 -0.0023072917 -0.0035760522 -0.014833669 -389.38598 0 665496 -389.38598 -389.38598 -0.0052739491 -0.0066416589 -0.0077444989 -0.0014356895 -389.38598 0 Loop time of 0.394948 on 1 procs for 391 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 = -389.383973212 -389.385984121 -389.385984121 Force two-norm initial, final = 0.44337 1.51043e-05 Force max component initial, final = 0.277855 9.37023e-06 Final line search alpha, max atom move = 1 9.37023e-06 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33264 | 0.33264 | 0.33264 | 0.0 | 84.22 Neigh | 0.023787 | 0.023787 | 0.023787 | 0.0 | 6.02 Comm | 0.010084 | 0.010084 | 0.010084 | 0.0 | 2.55 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.09 Other | | 0.02805 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14508 ave 14508 max 14508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14508 Ave neighs/atom = 125.069 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 : 665496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665496 -389.37333 -389.37333 129.87903 66.609827 152.28813 170.73914 -389.37333 0 665500 -389.3739 -389.3739 -50.258689 -377.50475 8.7517004 217.97699 -389.3739 0 665600 -389.37467 -389.37467 -1.0173159 1.4168647 3.1775556 -7.6463679 -389.37467 0 665700 -389.37468 -389.37468 -0.013859725 -0.1263887 -0.061622684 0.1464322 -389.37468 0 665800 -389.37468 -389.37468 0.0036137664 0.0039350157 0.002227688 0.0046785954 -389.37468 0 665900 -389.37468 -389.37468 -0.00039661503 -0.00038487904 -0.00038409908 -0.00042086696 -389.37468 0 666000 -389.37468 -389.37468 1.6626505e-08 -3.0691547e-08 9.4104843e-08 -1.3533781e-08 -389.37468 0 666001 -389.37468 -389.37468 -1.7888087e-07 -2.2534687e-07 -1.075861e-07 -2.0370964e-07 -389.37468 0 Loop time of 0.364142 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 = -389.37333089 -389.374677313 -389.374677313 Force two-norm initial, final = 0.303653 3.91087e-10 Force max component initial, final = 0.206603 2.72793e-10 Final line search alpha, max atom move = 1 2.72793e-10 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28179 | 0.28179 | 0.28179 | 0.0 | 77.38 Neigh | 0.029375 | 0.029375 | 0.029375 | 0.0 | 8.07 Comm | 0.013538 | 0.013538 | 0.013538 | 0.0 | 3.72 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.14 Other | | 0.03883 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 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 : 666001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666001 -389.35983 -389.35983 104.57427 31.373496 142.94838 139.40092 -389.35983 0 666100 -389.36095 -389.36095 -6.1245966 -5.2994174 -7.1600742 -5.9142982 -389.36095 0 666200 -389.36096 -389.36096 1.5187426 1.1329119 1.9134242 1.5098919 -389.36096 0 666300 -389.36096 -389.36096 0.087501615 0.26239297 -0.030810988 0.030922863 -389.36096 0 666400 -389.36096 -389.36096 -0.10098332 -0.31072796 -0.020918874 0.028696884 -389.36096 0 666500 -389.36096 -389.36096 0.00060636549 0.00038816747 0.00032871192 0.0011022171 -389.36096 0 666514 -389.36096 -389.36096 1.8033122e-06 5.5924269e-06 -3.5044851e-05 3.4862361e-05 -389.36096 0 Loop time of 0.588921 on 1 procs for 513 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.359827089 -389.360956543 -389.360956543 Force two-norm initial, final = 0.259965 1.35256e-07 Force max component initial, final = 0.173028 4.24258e-08 Final line search alpha, max atom move = 1 4.24258e-08 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49107 | 0.49107 | 0.49107 | 0.0 | 83.38 Neigh | 0.023318 | 0.023318 | 0.023318 | 0.0 | 3.96 Comm | 0.011033 | 0.011033 | 0.011033 | 0.0 | 1.87 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.08 Other | | 0.06295 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 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 : 666514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666514 -389.34474 -389.34474 104.18683 51.636067 135.84964 125.07479 -389.34474 0 666600 -389.34575 -389.34575 3.3461152 7.6285578 -3.8330423 6.24283 -389.34575 0 666700 -389.34578 -389.34578 -0.013021153 -0.56497331 0.1928522 0.33305765 -389.34578 0 666800 -389.34578 -389.34578 -0.0073706594 0.0035508162 -0.035492102 0.0098293075 -389.34578 0 666900 -389.34578 -389.34578 0.0037059138 0.003661003 0.0036728039 0.0037839344 -389.34578 0 667000 -389.34578 -389.34578 -1.7384203e-09 -8.4301285e-09 -1.8001467e-08 2.1216334e-08 -389.34578 0 667066 -389.34578 -389.34578 2.0828755e-10 6.9696869e-12 1.6014066e-09 -9.8351363e-10 -389.34578 0 Loop time of 0.748132 on 1 procs for 552 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 = -389.344743333 -389.345783081 -389.345783081 Force two-norm initial, final = 0.246814 6.45109e-12 Force max component initial, final = 0.164482 1.93934e-12 Final line search alpha, max atom move = 1 1.93934e-12 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60498 | 0.60498 | 0.60498 | 0.0 | 80.87 Neigh | 0.023881 | 0.023881 | 0.023881 | 0.0 | 3.19 Comm | 0.021526 | 0.021526 | 0.021526 | 0.0 | 2.88 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.08 Other | | 0.09703 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14468 ave 14468 max 14468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14468 Ave neighs/atom = 124.724 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 : 667066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667066 -389.34047 -389.34047 24.984519 5.4096214 -15.376687 84.920624 -389.34047 0 667100 -389.34055 -389.34055 -1.1894782 -0.67580927 -3.3516958 0.45907049 -389.34055 0 667200 -389.34057 -389.34057 -0.14531034 0.0066869953 -0.22046451 -0.22215351 -389.34057 0 667300 -389.34057 -389.34057 -0.13347148 -0.14718765 -0.18632446 -0.066902319 -389.34057 0 667371 -389.34057 -389.34057 0.00052751623 0.0035325239 -0.0035745872 0.001624612 -389.34057 0 Loop time of 0.412845 on 1 procs for 305 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.340467401 -389.340566504 -389.340566504 Force two-norm initial, final = 0.10553 8.4076e-06 Force max component initial, final = 0.10285 4.32997e-06 Final line search alpha, max atom move = 1 4.32997e-06 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32718 | 0.32718 | 0.32718 | 0.0 | 79.25 Neigh | 0.026122 | 0.026122 | 0.026122 | 0.0 | 6.33 Comm | 0.027993 | 0.027993 | 0.027993 | 0.0 | 6.78 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.07 Other | | 0.03122 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 667371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667371 -389.32456 -389.32456 141.78137 99.700593 169.8717 155.77183 -389.32456 0 667400 -389.3256 -389.3256 1.5793583 1.4311342 3.939492 -0.63255127 -389.3256 0 667500 -389.32591 -389.32591 -0.62875471 -0.41808836 -0.85913091 -0.60904487 -389.32591 0 667600 -389.32591 -389.32591 0.26967714 -0.045968273 0.45557434 0.39942535 -389.32591 0 667700 -389.32591 -389.32591 0.7296379 1.0308118 0.46321098 0.69489096 -389.32591 0 667800 -389.32591 -389.32591 0.0029443193 -0.067491298 0.069834197 0.0064900587 -389.32591 0 667900 -389.32591 -389.32591 4.049195e-06 0.00017452729 -0.00048694339 0.00032456368 -389.32591 0 668000 -389.32591 -389.32591 0.0002632431 0.00028379327 0.00014339115 0.00036254489 -389.32591 0 668100 -389.32591 -389.32591 3.9031877e-07 3.916514e-07 4.0981888e-07 3.6948603e-07 -389.32591 0 668181 -389.32591 -389.32591 3.4621149e-09 3.60808e-10 1.3260411e-08 -3.2348746e-09 -389.32591 0 Loop time of 0.92459 on 1 procs for 810 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.324563571 -389.325909177 -389.325909177 Force two-norm initial, final = 0.315715 2.73912e-11 Force max component initial, final = 0.205756 1.60672e-11 Final line search alpha, max atom move = 1 1.60672e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74217 | 0.74217 | 0.74217 | 0.0 | 80.27 Neigh | 0.044779 | 0.044779 | 0.044779 | 0.0 | 4.84 Comm | 0.037245 | 0.037245 | 0.037245 | 0.0 | 4.03 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.08 Other | | 0.0995 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14438 Ave neighs/atom = 124.466 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668181 -389.31294 -389.31294 162.25596 167.27369 134.68609 184.80809 -389.31294 0 668200 -389.3139 -389.3139 -9.2251887 -9.3700041 -3.6273582 -14.678204 -389.3139 0 668300 -389.31448 -389.31448 -1.9130818 -6.890379 2.9781681 -1.8270346 -389.31448 0 668400 -389.3145 -389.3145 0.87153472 1.0966302 2.025648 -0.50767403 -389.3145 0 668500 -389.3145 -389.3145 0.15363643 0.49565898 -0.059421036 0.02467134 -389.3145 0 668600 -389.3145 -389.3145 1.0753012 1.7495067 0.23414615 1.2422509 -389.3145 0 668700 -389.3145 -389.3145 0.064645568 0.092670073 0.060887237 0.040379392 -389.3145 0 668800 -389.3145 -389.3145 -0.016412133 -0.019808721 -0.015428113 -0.013999564 -389.3145 0 668880 -389.3145 -389.3145 -9.4612322e-05 -0.0021797818 0.00075892026 0.0011370245 -389.3145 0 Loop time of 0.448517 on 1 procs for 699 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 = -389.312936577 -389.314501645 -389.314501645 Force two-norm initial, final = 0.35237 3.82553e-06 Force max component initial, final = 0.223943 2.64278e-06 Final line search alpha, max atom move = 1 2.64278e-06 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35915 | 0.35915 | 0.35915 | 0.0 | 80.07 Neigh | 0.026916 | 0.026916 | 0.026916 | 0.0 | 6.00 Comm | 0.01587 | 0.01587 | 0.01587 | 0.0 | 3.54 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.03 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.13 Other | | 0.04584 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 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 : 668880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668880 -389.3074 -389.3074 214.88395 275.62822 102.93564 266.088 -389.3074 0 668900 -389.30877 -389.30877 119.73028 42.636348 224.20207 92.35242 -389.30877 0 669000 -389.30983 -389.30983 -0.23952848 0.82060333 -2.0749666 0.53577781 -389.30983 0 669100 -389.30987 -389.30987 -0.47266159 0.17235574 -0.18526289 -1.4050776 -389.30987 0 669200 -389.30987 -389.30987 -0.0004218619 -0.00061557025 -0.0017913698 0.0011413543 -389.30987 0 669300 -389.30987 -389.30987 -4.9011934e-06 9.8407573e-05 -7.8332151e-05 -3.4779002e-05 -389.30987 0 669400 -389.30987 -389.30987 -9.9423339e-07 -1.1060354e-06 -6.1993534e-07 -1.2567294e-06 -389.30987 0 669412 -389.30987 -389.30987 -1.1396823e-07 -4.9809074e-06 3.9966726e-06 6.4233004e-07 -389.30987 0 Loop time of 0.748535 on 1 procs for 532 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.307400784 -389.309868857 -389.309868857 Force two-norm initial, final = 0.487573 7.83608e-09 Force max component initial, final = 0.334168 6.04241e-09 Final line search alpha, max atom move = 1 6.04241e-09 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61602 | 0.61602 | 0.61602 | 0.0 | 82.30 Neigh | 0.032681 | 0.032681 | 0.032681 | 0.0 | 4.37 Comm | 0.013708 | 0.013708 | 0.013708 | 0.0 | 1.83 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.07 Other | | 0.08545 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 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 : 669412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669412 -389.31285 -389.31285 256.48002 343.68548 60.556128 365.19846 -389.31285 0 669500 -389.31564 -389.31564 -76.240898 11.387031 -87.928599 -152.18113 -389.31564 0 669600 -389.31571 -389.31571 0.14942971 2.198661 -2.0184056 0.26803371 -389.31571 0 669700 -389.31571 -389.31571 -0.52122133 -0.64260577 -0.32141084 -0.59964739 -389.31571 0 669800 -389.31571 -389.31571 -0.20258248 -0.22238826 -0.18242519 -0.202934 -389.31571 0 669900 -389.31571 -389.31571 -0.0033311286 -0.0033411251 -0.0027050732 -0.0039471874 -389.31571 0 669915 -389.31571 -389.31571 -5.6166003e-05 0.0011892426 -0.00064552451 -0.00071221613 -389.31571 0 Loop time of 0.611086 on 1 procs for 503 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 = -389.312846682 -389.315708028 -389.315708028 Force two-norm initial, final = 0.617765 1.86236e-06 Force max component initial, final = 0.443071 1.44354e-06 Final line search alpha, max atom move = 1 1.44354e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43567 | 0.43567 | 0.43567 | 0.0 | 71.29 Neigh | 0.067739 | 0.067739 | 0.067739 | 0.0 | 11.09 Comm | 0.026531 | 0.026531 | 0.026531 | 0.0 | 4.34 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.08 Other | | 0.08056 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 669915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669915 -389.32483 -389.32483 117.96518 101.21275 4.8833858 247.7994 -389.32483 0 670000 -389.32548 -389.32548 -0.59205722 -4.2106486 -2.0513207 4.4857977 -389.32548 0 670100 -389.32549 -389.32549 -0.034466874 -0.11204113 -0.07319271 0.081833212 -389.32549 0 670200 -389.32549 -389.32549 -0.0030671965 0.0003161636 -0.0049861481 -0.004531605 -389.32549 0 670290 -389.32549 -389.32549 -0.0011690902 -0.0012301135 -0.0011417841 -0.001135373 -389.32549 0 Loop time of 0.341913 on 1 procs for 375 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 = -389.324830734 -389.325490122 -389.325490122 Force two-norm initial, final = 0.327131 2.54254e-06 Force max component initial, final = 0.300842 1.49379e-06 Final line search alpha, max atom move = 1 1.49379e-06 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28895 | 0.28895 | 0.28895 | 0.0 | 84.51 Neigh | 0.013335 | 0.013335 | 0.013335 | 0.0 | 3.90 Comm | 0.0098042 | 0.0098042 | 0.0098042 | 0.0 | 2.87 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.11 Other | | 0.0294 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 670290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670290 -389.331 -389.331 35.585189 13.818534 -1.5613983 94.498432 -389.331 0 670300 -389.33105 -389.33105 15.528861 36.612659 29.168069 -19.194145 -389.33105 0 670400 -389.33107 -389.33107 0.36259369 -0.039690326 0.65771188 0.46975951 -389.33107 0 670500 -389.33107 -389.33107 0.71525651 1.5765462 0.99764551 -0.42842216 -389.33107 0 670600 -389.33107 -389.33107 0.24390789 0.32583785 0.082597795 0.32328801 -389.33107 0 670700 -389.33107 -389.33107 0.010016365 0.0030806539 0.017053513 0.0099149288 -389.33107 0 670768 -389.33107 -389.33107 0.011833153 0.018701901 0.00085879401 0.015938765 -389.33107 0 Loop time of 0.341084 on 1 procs for 478 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 = -389.331004425 -389.331074139 -389.331074139 Force two-norm initial, final = 0.116667 3.00829e-05 Force max component initial, final = 0.114754 2.27126e-05 Final line search alpha, max atom move = 1 2.27126e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27926 | 0.27926 | 0.27926 | 0.0 | 81.87 Neigh | 0.010801 | 0.010801 | 0.010801 | 0.0 | 3.17 Comm | 0.012112 | 0.012112 | 0.012112 | 0.0 | 3.55 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.03 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.13 Other | | 0.03837 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 670768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670768 -389.33108 -389.33108 -5.0648237 1.5935677 -2.5721195 -14.215919 -389.33108 0 670800 -389.33108 -389.33108 -0.37692643 -0.28165037 -0.71159203 -0.13753688 -389.33108 0 670900 -389.33108 -389.33108 -0.086882103 -0.022309391 -0.048254623 -0.1900823 -389.33108 0 671000 -389.33108 -389.33108 -0.12906028 -0.23571169 -0.1505455 -0.00092364481 -389.33108 0 671100 -389.33108 -389.33108 -0.06689374 -0.08307004 -0.11087083 -0.0067403476 -389.33108 0 671200 -389.33108 -389.33108 -0.0020386965 -0.0015209508 -0.0024528939 -0.0021422446 -389.33108 0 671300 -389.33108 -389.33108 -0.00015052658 -0.00017648022 -2.8828247e-05 -0.00024627129 -389.33108 0 671365 -389.33108 -389.33108 1.6446998e-05 9.9805661e-06 4.3759135e-05 -4.3987072e-06 -389.33108 0 Loop time of 0.429584 on 1 procs for 597 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 = -389.331076058 -389.331077449 -389.331077449 Force two-norm initial, final = 0.0177278 1.04581e-07 Force max component initial, final = 0.0172642 5.31417e-08 Final line search alpha, max atom move = 1 5.31417e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36182 | 0.36182 | 0.36182 | 0.0 | 84.23 Neigh | 0.0017731 | 0.0017731 | 0.0017731 | 0.0 | 0.41 Comm | 0.014691 | 0.014691 | 0.014691 | 0.0 | 3.42 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.15 Other | | 0.05052 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 671365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671365 -389.32519 -389.32519 -28.575861 -7.0375436 -4.1784885 -74.511551 -389.32519 0 671400 -389.32523 -389.32523 0.22294861 1.801383 -0.082284717 -1.0502525 -389.32523 0 671500 -389.32524 -389.32524 0.062821615 -0.019160165 0.085591215 0.1220338 -389.32524 0 671600 -389.32524 -389.32524 0.064203325 0.17094319 0.036988848 -0.015322063 -389.32524 0 671650 -389.32524 -389.32524 0.027568212 0.014237878 0.04173612 0.026730639 -389.32524 0 Loop time of 0.342527 on 1 procs for 285 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 = -389.325187279 -389.325236371 -389.325236371 Force two-norm initial, final = 0.0916129 7.91915e-05 Force max component initial, final = 0.0904881 5.06805e-05 Final line search alpha, max atom move = 1 5.06805e-05 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29819 | 0.29819 | 0.29819 | 0.0 | 87.06 Neigh | 0.011938 | 0.011938 | 0.011938 | 0.0 | 3.49 Comm | 0.0079436 | 0.0079436 | 0.0079436 | 0.0 | 2.32 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.09 Other | | 0.02408 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 671650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671650 -389.31392 -389.31392 -75.760584 -76.579664 -10.035694 -140.66639 -389.31392 0 671700 -389.31415 -389.31415 0.55556389 -2.7248847 10.095183 -5.7036068 -389.31415 0 671800 -389.31419 -389.31419 0.081987852 0.28284316 -0.17212276 0.13524316 -389.31419 0 671900 -389.31419 -389.31419 0.27674771 0.13884393 0.38629799 0.30510121 -389.31419 0 672000 -389.31419 -389.31419 0.51245734 0.67777697 0.35214938 0.50744569 -389.31419 0 672100 -389.31419 -389.31419 0.016599731 -0.0010119759 0.046420668 0.0043904997 -389.31419 0 672200 -389.31419 -389.31419 0.0024250678 0.0043299328 -0.026457767 0.029403038 -389.31419 0 672300 -389.31419 -389.31419 -0.019341033 -0.019346326 -0.020439291 -0.018237483 -389.31419 0 672400 -389.31419 -389.31419 0.00055178134 0.00024821763 0.0010811931 0.00032593329 -389.31419 0 672408 -389.31419 -389.31419 -0.00051190125 -0.00094858211 -0.0006365944 4.9472772e-05 -389.31419 0 Loop time of 0.961924 on 1 procs for 758 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.31391636 -389.314187659 -389.314187659 Force two-norm initial, final = 0.196335 1.71764e-06 Force max component initial, final = 0.170818 1.15171e-06 Final line search alpha, max atom move = 1 1.15171e-06 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77723 | 0.77723 | 0.77723 | 0.0 | 80.80 Neigh | 0.051562 | 0.051562 | 0.051562 | 0.0 | 5.36 Comm | 0.047369 | 0.047369 | 0.047369 | 0.0 | 4.92 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.07 Other | | 0.08489 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 672408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672408 -389.30287 -389.30287 -217.31703 -312.20074 -49.317832 -290.43252 -389.30287 0 672500 -389.30542 -389.30542 4.5609097 9.4887247 -1.250695 5.4446994 -389.30542 0 672600 -389.30562 -389.30562 19.808094 27.353869 11.24985 20.820563 -389.30562 0 672700 -389.30563 -389.30563 -0.38092872 -0.47853205 -0.40377932 -0.26047479 -389.30563 0 672800 -389.30563 -389.30563 0.26075508 0.35525551 0.1972746 0.22973513 -389.30563 0 672900 -389.30563 -389.30563 0.24815825 0.18954001 0.3751028 0.17983193 -389.30563 0 673000 -389.30563 -389.30563 0.086145458 0.26218704 0.021959114 -0.025709778 -389.30563 0 673100 -389.30563 -389.30563 0.12083858 0.26777802 -0.10674611 0.20148383 -389.30563 0 673200 -389.30563 -389.30563 0.017024293 0.030302403 0.010686554 0.010083922 -389.30563 0 673244 -389.30563 -389.30563 -0.00039460779 -0.00010648247 0.00098984078 -0.0020671817 -389.30563 0 Loop time of 0.596087 on 1 procs for 836 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 = -389.302873043 -389.305633377 -389.305633377 Force two-norm initial, final = 0.52486 4.14345e-06 Force max component initial, final = 0.37905 2.51109e-06 Final line search alpha, max atom move = 1 2.51109e-06 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47351 | 0.47351 | 0.47351 | 0.0 | 79.44 Neigh | 0.039265 | 0.039265 | 0.039265 | 0.0 | 6.59 Comm | 0.019145 | 0.019145 | 0.019145 | 0.0 | 3.21 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.03 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.12 Other | | 0.06333 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14382 Ave neighs/atom = 123.983 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 : 673244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673244 -389.30505 -389.30505 -270.34879 -295.44365 -120.00432 -395.5984 -389.30505 0 673300 -389.30975 -389.30975 -24.246907 -25.713071 -23.977956 -23.049695 -389.30975 0 673400 -389.31075 -389.31075 0.31436651 -1.9134356 2.6769025 0.17963273 -389.31075 0 673500 -389.31076 -389.31076 0.29702386 0.3851341 0.24246742 0.26347007 -389.31076 0 673600 -389.31076 -389.31076 0.08420966 0.055809238 0.095286779 0.10153296 -389.31076 0 673654 -389.31076 -389.31076 0.014233877 0.012939531 0.022364935 0.0073971659 -389.31076 0 Loop time of 0.341496 on 1 procs for 410 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.3050481 -389.310764964 -389.310764964 Force two-norm initial, final = 0.622491 3.39859e-05 Force max component initial, final = 0.479839 2.70863e-05 Final line search alpha, max atom move = 1 2.70863e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25525 | 0.25525 | 0.25525 | 0.0 | 74.74 Neigh | 0.04655 | 0.04655 | 0.04655 | 0.0 | 13.63 Comm | 0.011258 | 0.011258 | 0.011258 | 0.0 | 3.30 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.11 Other | | 0.02801 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 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 : 673654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673654 -389.32063 -389.32063 -236.73556 -176.952 -165.74805 -367.50664 -389.32063 0 673700 -389.32309 -389.32309 24.976123 46.709727 6.8555808 21.363061 -389.32309 0 673800 -389.32354 -389.32354 -1.4081695 -9.3984559 2.1875546 2.9863926 -389.32354 0 673900 -389.32354 -389.32354 0.25808231 -0.028465235 -0.28099933 1.0837115 -389.32354 0 674000 -389.32354 -389.32354 0.05121306 -0.019640555 0.091283279 0.081996456 -389.32354 0 674100 -389.32354 -389.32354 -0.01639799 -0.025619935 -0.14884273 0.12526869 -389.32354 0 674200 -389.32354 -389.32354 -0.010867252 -0.018401751 0.001348007 -0.015548011 -389.32354 0 674300 -389.32354 -389.32354 -0.00080299935 -0.0013103981 0.0026144967 -0.0037130967 -389.32354 0 674348 -389.32354 -389.32354 -0.00020266451 -3.0486986e-05 -0.0013918303 0.00081432374 -389.32354 0 Loop time of 0.606153 on 1 procs for 694 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.32062898 -389.323543984 -389.323543984 Force two-norm initial, final = 0.542103 4.78824e-06 Force max component initial, final = 0.445255 1.68516e-06 Final line search alpha, max atom move = 1 1.68516e-06 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51541 | 0.51541 | 0.51541 | 0.0 | 85.03 Neigh | 0.018696 | 0.018696 | 0.018696 | 0.0 | 3.08 Comm | 0.016202 | 0.016202 | 0.016202 | 0.0 | 2.67 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.10 Other | | 0.05509 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14438 Ave neighs/atom = 124.466 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 : 674348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674348 -389.33705 -389.33705 -227.32948 -115.4414 -200.38487 -366.16218 -389.33705 0 674400 -389.33937 -389.33937 27.368848 22.074153 39.649277 20.383113 -389.33937 0 674500 -389.33961 -389.33961 -0.079714415 -0.47730257 -0.23048901 0.46864834 -389.33961 0 674600 -389.33961 -389.33961 -0.045103228 0.021535205 0.8009547 -0.95779958 -389.33961 0 674700 -389.33961 -389.33961 0.027013754 -0.72583788 0.57337336 0.23350579 -389.33961 0 674800 -389.33961 -389.33961 0.10706768 0.10990331 0.10254645 0.10875328 -389.33961 0 674900 -389.33961 -389.33961 0.0073507548 0.00058840318 -0.003536292 0.025000153 -389.33961 0 675000 -389.33961 -389.33961 0.010790306 0.035723698 0.023276391 -0.026629172 -389.33961 0 675100 -389.33961 -389.33961 9.7147919e-05 -0.00036649047 -0.00027428316 0.00093221739 -389.33961 0 675152 -389.33961 -389.33961 1.9695157e-07 9.327284e-07 8.8100189e-08 -4.2997388e-07 -389.33961 0 Loop time of 0.592628 on 1 procs for 804 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 = -389.337049277 -389.339610138 -389.339610138 Force two-norm initial, final = 0.535179 2.26481e-08 Force max component initial, final = 0.443341 5.42541e-09 Final line search alpha, max atom move = 1 5.42541e-09 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48853 | 0.48853 | 0.48853 | 0.0 | 82.44 Neigh | 0.029557 | 0.029557 | 0.029557 | 0.0 | 4.99 Comm | 0.018159 | 0.018159 | 0.018159 | 0.0 | 3.06 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.12 Other | | 0.05554 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14438 Ave neighs/atom = 124.466 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 : 675152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675152 -389.35391 -389.35391 -217.3503 -82.265272 -194.38298 -375.40264 -389.35391 0 675200 -389.35625 -389.35625 -19.584807 -31.176833 -34.307808 6.730221 -389.35625 0 675300 -389.35644 -389.35644 -0.055481563 0.5550985 -0.20487198 -0.51667121 -389.35644 0 675400 -389.35644 -389.35644 -1.3472139 -0.87653035 -2.1719998 -0.99311138 -389.35644 0 675500 -389.35644 -389.35644 -0.38754948 -0.90605995 -0.27462288 0.018034402 -389.35644 0 675600 -389.35644 -389.35644 0.19074736 0.15524008 -0.034106366 0.45110836 -389.35644 0 675700 -389.35644 -389.35644 -0.0066426097 0.056883161 0.043452274 -0.12026326 -389.35644 0 675800 -389.35644 -389.35644 -0.0074535043 -0.015653352 -0.027003766 0.020296605 -389.35644 0 675863 -389.35644 -389.35644 -0.0013751997 -0.0018269275 -0.001272249 -0.0010264226 -389.35644 0 Loop time of 0.610874 on 1 procs for 711 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.353908574 -389.356438735 -389.356438735 Force two-norm initial, final = 0.53373 6.88184e-06 Force max component initial, final = 0.454294 2.20938e-06 Final line search alpha, max atom move = 1 2.20938e-06 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51278 | 0.51278 | 0.51278 | 0.0 | 83.94 Neigh | 0.022049 | 0.022049 | 0.022049 | 0.0 | 3.61 Comm | 0.01592 | 0.01592 | 0.01592 | 0.0 | 2.61 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.10 Other | | 0.05942 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 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 : 675863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675863 -389.36918 -389.36918 -203.14011 -65.298486 -167.30678 -376.81508 -389.36918 0 675900 -389.3715 -389.3715 50.93733 55.758879 -73.009869 170.06298 -389.3715 0 676000 -389.37172 -389.37172 -0.27710849 -0.43678123 -0.1256774 -0.26886685 -389.37172 0 676100 -389.37172 -389.37172 -0.48088382 -0.20450215 -0.76329396 -0.47485534 -389.37172 0 676200 -389.37172 -389.37172 -0.0010739961 -0.0073413961 0.009885015 -0.0057656072 -389.37172 0 676286 -389.37172 -389.37172 0.00048273279 0.00040655918 0.00058250043 0.00045913877 -389.37172 0 Loop time of 0.663933 on 1 procs for 423 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 = -389.369182458 -389.37172001 -389.37172001 Force two-norm initial, final = 0.518849 1.23117e-06 Force max component initial, final = 0.455798 7.04386e-07 Final line search alpha, max atom move = 1 7.04386e-07 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49846 | 0.49846 | 0.49846 | 0.0 | 75.08 Neigh | 0.071908 | 0.071908 | 0.071908 | 0.0 | 10.83 Comm | 0.012285 | 0.012285 | 0.012285 | 0.0 | 1.85 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.07 Other | | 0.08075 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 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 : 676286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676286 -389.38174 -389.38174 -253.86605 -113.71661 -150.10865 -497.77291 -389.38174 0 676300 -389.38469 -389.38469 -37.498171 -42.047896 -43.912511 -26.534106 -389.38469 0 676400 -389.38647 -389.38647 1.1518693 -2.6292486 4.8399129 1.2449437 -389.38647 0 676500 -389.38651 -389.38651 -0.5054253 -0.28669492 -1.3380675 0.10848655 -389.38651 0 676600 -389.38651 -389.38651 -1.1098611 -1.2626192 -0.53324488 -1.5337191 -389.38651 0 676700 -389.38651 -389.38651 0.3578184 0.4527901 0.32838641 0.2922787 -389.38651 0 676800 -389.38651 -389.38651 0.18811982 0.058438219 0.20522345 0.30069779 -389.38651 0 676900 -389.38651 -389.38651 0.20033775 0.38875385 0.14497094 0.067288476 -389.38651 0 677000 -389.38651 -389.38651 0.041177563 -0.29010535 -0.080494256 0.49413229 -389.38651 0 677100 -389.38651 -389.38651 -0.013694599 -0.0094420423 -0.014461965 -0.017179789 -389.38651 0 677173 -389.38651 -389.38651 1.651332e-06 3.6907692e-06 3.8801147e-06 -2.6168879e-06 -389.38651 0 Loop time of 0.760608 on 1 procs for 887 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 = -389.38174494 -389.386513774 -389.386513774 Force two-norm initial, final = 0.657477 7.78002e-08 Force max component initial, final = 0.601864 1.79356e-08 Final line search alpha, max atom move = 1 1.79356e-08 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61338 | 0.61338 | 0.61338 | 0.0 | 80.64 Neigh | 0.062024 | 0.062024 | 0.062024 | 0.0 | 8.15 Comm | 0.022077 | 0.022077 | 0.022077 | 0.0 | 2.90 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.11 Other | | 0.06212 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14508 ave 14508 max 14508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14508 Ave neighs/atom = 125.069 Neighbor list builds = 130 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 : 677173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677173 -389.40426 -389.40426 -448.35466 -322.67869 -208.83403 -813.55125 -389.40426 0 677200 -389.41259 -389.41259 -43.421632 0.66161842 -105.07989 -25.846622 -389.41259 0 677300 -389.41515 -389.41515 -40.224179 -35.056101 -51.686133 -33.930304 -389.41515 0 677400 -389.41551 -389.41551 5.6071727 -10.204978 18.465665 8.5608314 -389.41551 0 677500 -389.41554 -389.41554 -2.3373817 -2.0973169 -2.6076383 -2.3071899 -389.41554 0 677600 -389.41555 -389.41555 -0.034643581 -0.063899607 -0.017535778 -0.022495357 -389.41555 0 677700 -389.41555 -389.41555 -0.0016130099 -0.0019221264 -0.0012890565 -0.0016278468 -389.41555 0 677800 -389.41555 -389.41555 -1.7726033e-05 -1.1126926e-05 -4.11441e-06 -3.7936762e-05 -389.41555 0 677880 -389.41555 -389.41555 -1.3724139e-08 -5.9975256e-09 -1.1611098e-08 -2.3563794e-08 -389.41555 0 Loop time of 0.774116 on 1 procs for 707 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 = -389.404257812 -389.415545208 -389.415545208 Force two-norm initial, final = 1.10343 2.58225e-10 Force max component initial, final = 0.982998 5.76239e-11 Final line search alpha, max atom move = 1 5.76239e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57456 | 0.57456 | 0.57456 | 0.0 | 74.22 Neigh | 0.092222 | 0.092222 | 0.092222 | 0.0 | 11.91 Comm | 0.029076 | 0.029076 | 0.029076 | 0.0 | 3.76 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.09 Other | | 0.07743 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 202 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677880 -389.45461 -389.45461 -501.71832 -412.75161 -263.37577 -829.0276 -389.45461 0 677900 -389.46199 -389.46199 9.8479552 -14.706541 154.51496 -110.26456 -389.46199 0 678000 -389.46424 -389.46424 19.966823 15.63056 28.05019 16.219719 -389.46424 0 678100 -389.46426 -389.46426 -3.8749107 -5.1997113 -4.0843394 -2.3406816 -389.46426 0 678200 -389.46426 -389.46426 -0.33211315 -0.19888777 -0.4635338 -0.33391788 -389.46426 0 678300 -389.46426 -389.46426 -0.10432928 -0.1388917 0.30592128 -0.48001742 -389.46426 0 678400 -389.46426 -389.46426 -0.2640388 -0.28168892 -0.40462403 -0.10580346 -389.46426 0 678500 -389.46426 -389.46426 -0.014707885 0.041734288 -0.11103071 0.025172768 -389.46426 0 678600 -389.46426 -389.46426 -0.061692902 -0.056573251 -0.058267153 -0.070238301 -389.46426 0 678700 -389.46426 -389.46426 -0.00042244254 0.0019431937 -0.0015411413 -0.00166938 -389.46426 0 678800 -389.46426 -389.46426 -1.184502e-06 -1.3402648e-06 -1.2730081e-06 -9.4023311e-07 -389.46426 0 678900 -389.46426 -389.46426 6.7983691e-09 -1.4755863e-09 -1.0421224e-08 3.2291917e-08 -389.46426 0 679000 -389.46426 -389.46426 -2.0516818e-08 -2.0919033e-08 -2.0840871e-08 -1.9790551e-08 -389.46426 0 679100 -389.46426 -389.46426 4.1276936e-09 3.2648853e-09 4.6154756e-09 4.5027198e-09 -389.46426 0 679181 -389.46426 -389.46426 -1.1596863e-09 -3.2433846e-09 -4.2519568e-09 4.0162824e-09 -389.46426 0 Loop time of 1.3781 on 1 procs for 1301 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.454608901 -389.464259868 -389.464259868 Force two-norm initial, final = 1.18208 8.35893e-12 Force max component initial, final = 1.00057 5.1264e-12 Final line search alpha, max atom move = 1 5.1264e-12 Iterations, force evaluations = 1301 2602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1347 | 1.1347 | 1.1347 | 0.0 | 82.34 Neigh | 0.029239 | 0.029239 | 0.029239 | 0.0 | 2.12 Comm | 0.063473 | 0.063473 | 0.063473 | 0.0 | 4.61 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.02 Modify | 0.00126 | 0.00126 | 0.00126 | 0.0 | 0.09 Other | | 0.1492 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 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 : 679181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679181 -389.51552 -389.51552 -396.30883 -302.28094 -203.42039 -683.22517 -389.51552 0 679200 -389.52057 -389.52057 -14.919227 -17.462766 -18.855135 -8.4397808 -389.52057 0 679300 -389.5217 -389.5217 -3.8299033 -4.9235113 -4.2208495 -2.3453492 -389.5217 0 679400 -389.52173 -389.52173 -1.1294332 -1.3167138 -2.0824199 0.010834001 -389.52173 0 679500 -389.52173 -389.52173 -0.66978302 -0.99071253 0.237969 -1.2566055 -389.52173 0 679600 -389.52173 -389.52173 -0.053974874 -0.18367769 -0.098424375 0.12017744 -389.52173 0 679700 -389.52173 -389.52173 0.13431191 0.10368306 0.086339576 0.21291311 -389.52173 0 679800 -389.52173 -389.52173 0.0024815224 0.016259587 0.047564043 -0.056379063 -389.52173 0 679900 -389.52173 -389.52173 -0.0058663469 -0.094515911 0.048428973 0.028487897 -389.52173 0 679981 -389.52173 -389.52173 2.470805e-05 0.00026552998 -0.00014310068 -4.8305144e-05 -389.52173 0 Loop time of 0.671977 on 1 procs for 800 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.515517859 -389.521728886 -389.521728886 Force two-norm initial, final = 0.954233 8.07799e-07 Force max component initial, final = 0.823831 3.19969e-07 Final line search alpha, max atom move = 1 3.19969e-07 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52263 | 0.52263 | 0.52263 | 0.0 | 77.78 Neigh | 0.075793 | 0.075793 | 0.075793 | 0.0 | 11.28 Comm | 0.018568 | 0.018568 | 0.018568 | 0.0 | 2.76 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.10 Other | | 0.05417 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 679981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679981 -389.57179 -389.57179 -281.89322 -196.73743 -125.55328 -523.38894 -389.57179 0 680000 -389.57483 -389.57483 -6.017445 -8.7009951 -9.472577 0.12123707 -389.57483 0 680100 -389.5754 -389.5754 -1.8671285 -3.0073876 -3.7641412 1.1701433 -389.5754 0 680200 -389.57541 -389.57541 -0.24071477 -0.21077882 -0.46441862 -0.046946862 -389.57541 0 680300 -389.57541 -389.57541 -0.11893203 -0.16877006 -0.10163482 -0.086391209 -389.57541 0 680400 -389.57541 -389.57541 -0.035865452 0.063641331 -0.13327235 -0.037965336 -389.57541 0 680405 -389.57541 -389.57541 0.022140023 0.030908487 0.0089636517 0.02654793 -389.57541 0 Loop time of 0.503131 on 1 procs for 424 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 = -389.571785319 -389.575409502 -389.575409502 Force two-norm initial, final = 0.70871 5.40739e-05 Force max component initial, final = 0.630707 3.72291e-05 Final line search alpha, max atom move = 1 3.72291e-05 Iterations, force evaluations = 424 847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40553 | 0.40553 | 0.40553 | 0.0 | 80.60 Neigh | 0.044992 | 0.044992 | 0.044992 | 0.0 | 8.94 Comm | 0.011303 | 0.011303 | 0.011303 | 0.0 | 2.25 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.08 Other | | 0.0408 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 680405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680405 -389.61463 -389.61463 -183.37268 -131.02371 -61.654928 -357.43941 -389.61463 0 680500 -389.6163 -389.6163 14.797825 21.192958 11.102223 12.098293 -389.6163 0 680600 -389.61633 -389.61633 0.20962463 0.44610212 0.15637344 0.026398312 -389.61633 0 680700 -389.61633 -389.61633 0.23136992 -0.019632744 0.27055519 0.44318731 -389.61633 0 680800 -389.61633 -389.61633 0.026394192 0.0097487717 0.1463626 -0.0769288 -389.61633 0 680900 -389.61633 -389.61633 0.0046366869 0.0096036446 0.0070829784 -0.0027765622 -389.61633 0 680943 -389.61633 -389.61633 -0.012713758 -0.018195549 -0.03972354 0.019777814 -389.61633 0 Loop time of 0.865242 on 1 procs for 538 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 = -389.61462638 -389.616327611 -389.616327611 Force two-norm initial, final = 0.47796 5.92447e-05 Force max component initial, final = 0.430555 4.7833e-05 Final line search alpha, max atom move = 1 4.7833e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68815 | 0.68815 | 0.68815 | 0.0 | 79.53 Neigh | 0.053119 | 0.053119 | 0.053119 | 0.0 | 6.14 Comm | 0.015745 | 0.015745 | 0.015745 | 0.0 | 1.82 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.07 Other | | 0.1075 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 680943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680943 -389.63904 -389.63904 -96.951459 -88.12518 -11.832096 -190.8971 -389.63904 0 681000 -389.63952 -389.63952 -2.8017212 -1.316671 -2.1876158 -4.9008767 -389.63952 0 681100 -389.63953 -389.63953 -1.7561161 -3.6953818 -0.22512089 -1.3478456 -389.63953 0 681200 -389.63953 -389.63953 -0.52704657 -0.35701616 -0.76193473 -0.46218882 -389.63953 0 681300 -389.63953 -389.63953 -0.18451916 -0.17086114 -1.1623953 0.77969899 -389.63953 0 681400 -389.63953 -389.63953 0.0007215765 0.00066382774 0.001041884 0.00045901775 -389.63953 0 681436 -389.63953 -389.63953 0.00028568524 0.0001122913 0.00096921148 -0.00022444707 -389.63953 0 Loop time of 0.711595 on 1 procs for 493 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.639044044 -389.639530123 -389.639530123 Force two-norm initial, final = 0.260841 3.81631e-06 Force max component initial, final = 0.229889 1.16693e-06 Final line search alpha, max atom move = 1 1.16693e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60255 | 0.60255 | 0.60255 | 0.0 | 84.68 Neigh | 0.037247 | 0.037247 | 0.037247 | 0.0 | 5.23 Comm | 0.022475 | 0.022475 | 0.022475 | 0.0 | 3.16 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.07 Other | | 0.04876 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681436 -389.64388 -389.64388 -19.235344 -49.547495 26.066838 -34.225374 -389.64388 0 681500 -389.6439 -389.6439 0.051165331 1.2301399 -0.58134843 -0.49529544 -389.6439 0 681600 -389.6439 -389.6439 -0.0042028372 -0.058493505 0.0030479268 0.042837067 -389.6439 0 681700 -389.6439 -389.6439 -0.019372603 -0.025999705 0.028373752 -0.060491857 -389.6439 0 681736 -389.6439 -389.6439 -0.022722162 0.0029153518 -0.019183697 -0.051898142 -389.6439 0 Loop time of 0.390723 on 1 procs for 300 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.643878847 -389.643896682 -389.643896682 Force two-norm initial, final = 0.0797424 7.0474e-05 Force max component initial, final = 0.0596603 6.24911e-05 Final line search alpha, max atom move = 1 6.24911e-05 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34592 | 0.34592 | 0.34592 | 0.0 | 88.53 Neigh | 0.001905 | 0.001905 | 0.001905 | 0.0 | 0.49 Comm | 0.0062764 | 0.0062764 | 0.0062764 | 0.0 | 1.61 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.016224 | 0.016224 | 0.016224 | 0.0 | 4.15 Other | | 0.02035 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 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 : 681736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681736 -389.63138 -389.63138 51.208387 -0.72452296 53.184157 101.16553 -389.63138 0 681800 -389.63151 -389.63151 -1.1572311 -1.2276874 -0.60763525 -1.6363706 -389.63151 0 681900 -389.63151 -389.63151 1.2505836 1.1280339 0.75596511 1.8677517 -389.63151 0 682000 -389.63151 -389.63151 -0.20136121 -0.072017473 -0.71619521 0.18412906 -389.63151 0 682100 -389.63151 -389.63151 -0.32372804 -0.18940531 -0.61826296 -0.16351583 -389.63151 0 682200 -389.63151 -389.63151 -0.010488188 -0.0063514198 0.015391212 -0.040504357 -389.63151 0 682300 -389.63151 -389.63151 -0.0025232634 -0.0052993079 -0.0024097526 0.0001392703 -389.63151 0 682342 -389.63151 -389.63151 -0.017986995 -0.02208199 0.0024564978 -0.034335492 -389.63151 0 Loop time of 0.828292 on 1 procs for 606 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 = -389.631379433 -389.631513652 -389.631513652 Force two-norm initial, final = 0.141442 4.98577e-05 Force max component initial, final = 0.121811 4.1341e-05 Final line search alpha, max atom move = 1 4.1341e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66467 | 0.66467 | 0.66467 | 0.0 | 80.25 Neigh | 0.0085359 | 0.0085359 | 0.0085359 | 0.0 | 1.03 Comm | 0.046213 | 0.046213 | 0.046213 | 0.0 | 5.58 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.07 Other | | 0.1081 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 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 : 682342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682342 -389.60616 -389.60616 118.18817 72.970672 71.702316 209.89153 -389.60616 0 682400 -389.60669 -389.60669 9.9516263 18.636718 11.082964 0.13519687 -389.60669 0 682500 -389.60671 -389.60671 0.51302948 -0.37047426 0.58036566 1.329197 -389.60671 0 682600 -389.60671 -389.60671 0.1411412 0.4158669 0.10971376 -0.10215705 -389.60671 0 682700 -389.60671 -389.60671 -0.037519014 -0.1017691 -0.018172088 0.0073841424 -389.60671 0 682773 -389.60671 -389.60671 -4.5474706e-05 -0.00087689961 -0.00020762537 0.00094810087 -389.60671 0 Loop time of 0.395677 on 1 procs for 431 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.606158965 -389.606712798 -389.606712798 Force two-norm initial, final = 0.288853 5.72644e-06 Force max component initial, final = 0.252741 1.2896e-06 Final line search alpha, max atom move = 1 1.2896e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27549 | 0.27549 | 0.27549 | 0.0 | 69.62 Neigh | 0.060653 | 0.060653 | 0.060653 | 0.0 | 15.33 Comm | 0.011616 | 0.011616 | 0.011616 | 0.0 | 2.94 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.10 Other | | 0.04743 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 682773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682773 -389.57426 -389.57426 190.73821 191.264 85.125712 295.82491 -389.57426 0 682800 -389.57522 -389.57522 6.4026336 -14.185379 -6.9886838 40.381963 -389.57522 0 682900 -389.57535 -389.57535 11.753433 13.592089 8.1975875 13.470623 -389.57535 0 683000 -389.57535 -389.57535 -0.98012937 -1.5031757 -0.37518147 -1.062031 -389.57535 0 683100 -389.57535 -389.57535 -0.1627226 -0.33433284 -0.076736157 -0.077098799 -389.57535 0 683200 -389.57535 -389.57535 -0.019826993 -0.016665782 -0.020373049 -0.022442148 -389.57535 0 683300 -389.57535 -389.57535 -0.00047129722 0.00015085664 -0.0009595746 -0.00060517369 -389.57535 0 683400 -389.57535 -389.57535 -1.6452974e-05 -1.1070127e-05 -1.6070045e-05 -2.2218751e-05 -389.57535 0 683484 -389.57535 -389.57535 -1.9145187e-09 -6.7387095e-09 8.1473712e-09 -7.1522177e-09 -389.57535 0 Loop time of 0.603987 on 1 procs for 711 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.574262106 -389.575349617 -389.575349617 Force two-norm initial, final = 0.445761 9.16283e-11 Force max component initial, final = 0.356273 2.01929e-11 Final line search alpha, max atom move = 1 2.01929e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49104 | 0.49104 | 0.49104 | 0.0 | 81.30 Neigh | 0.025958 | 0.025958 | 0.025958 | 0.0 | 4.30 Comm | 0.018652 | 0.018652 | 0.018652 | 0.0 | 3.09 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.13 Other | | 0.06743 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683484 -389.54298 -389.54298 280.38859 374.52387 97.358426 369.28349 -389.54298 0 683500 -389.54446 -389.54446 -36.282594 5.3441449 -70.459105 -43.732822 -389.54446 0 683600 -389.54472 -389.54472 -0.05996313 -1.8757932 1.9167625 -0.22085865 -389.54472 0 683700 -389.54473 -389.54473 0.043469995 0.048282842 0.25216697 -0.17003983 -389.54473 0 683800 -389.54473 -389.54473 0.20677349 0.24500979 0.17019873 0.20511194 -389.54473 0 683900 -389.54473 -389.54473 0.022560541 0.07287975 -0.014658332 0.0094602056 -389.54473 0 684000 -389.54473 -389.54473 0.019870972 0.084031912 0.025161967 -0.049580964 -389.54473 0 684100 -389.54473 -389.54473 0.0090736852 0.045117739 0.00033093437 -0.018227618 -389.54473 0 684200 -389.54473 -389.54473 0.0025228886 0.035535551 -0.032979973 0.0050130876 -389.54473 0 684300 -389.54473 -389.54473 -1.5027856e-05 -0.00014115109 -0.00012871893 0.00022478645 -389.54473 0 684400 -389.54473 -389.54473 -1.4673446e-05 -9.0336563e-06 -1.8423573e-05 -1.6563109e-05 -389.54473 0 684417 -389.54473 -389.54473 2.0606173e-05 1.9187617e-05 1.6167372e-05 2.6463529e-05 -389.54473 0 Loop time of 0.68654 on 1 procs for 933 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 = -389.542983239 -389.54472819 -389.54472819 Force two-norm initial, final = 0.653493 4.40012e-08 Force max component initial, final = 0.45117 3.18834e-08 Final line search alpha, max atom move = 1 3.18834e-08 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57135 | 0.57135 | 0.57135 | 0.0 | 83.22 Neigh | 0.019923 | 0.019923 | 0.019923 | 0.0 | 2.90 Comm | 0.022571 | 0.022571 | 0.022571 | 0.0 | 3.29 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.03 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.13 Other | | 0.07159 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 684417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684417 -389.52066 -389.52066 368.27369 573.36117 105.08729 426.37261 -389.52066 0 684500 -389.52305 -389.52305 1.0250412 10.397778 -4.8166124 -2.5060422 -389.52305 0 684600 -389.52309 -389.52309 -0.16378605 0.71021604 -0.81712384 -0.38445035 -389.52309 0 684700 -389.52309 -389.52309 -0.046526943 -0.62225011 -0.25842404 0.74109332 -389.52309 0 684800 -389.52309 -389.52309 0.12460447 0.97709962 -0.17295367 -0.43033253 -389.52309 0 684900 -389.52309 -389.52309 -0.0047228437 -0.053306461 -0.0064323871 0.045570317 -389.52309 0 685000 -389.52309 -389.52309 0.0068713677 0.018123168 -0.018748194 0.021239129 -389.52309 0 685100 -389.52309 -389.52309 0.0011133354 -0.015864748 0.0094503329 0.0097544214 -389.52309 0 685168 -389.52309 -389.52309 0.0006675081 0.0011252308 0.0011336367 -0.00025634328 -389.52309 0 Loop time of 0.571598 on 1 procs for 751 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 = -389.52065649 -389.523091661 -389.523091661 Force two-norm initial, final = 0.878414 2.31481e-06 Force max component initial, final = 0.690978 1.36749e-06 Final line search alpha, max atom move = 1 1.36749e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46199 | 0.46199 | 0.46199 | 0.0 | 80.82 Neigh | 0.017827 | 0.017827 | 0.017827 | 0.0 | 3.12 Comm | 0.03056 | 0.03056 | 0.03056 | 0.0 | 5.35 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.03 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.13 Other | | 0.06032 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 685168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685168 -389.51077 -389.51077 296.68227 424.01772 77.63576 388.39332 -389.51077 0 685200 -389.51221 -389.51221 46.394121 90.154822 15.89656 33.130982 -389.51221 0 685300 -389.51251 -389.51251 0.86812367 2.0904854 3.1620151 -2.6481294 -389.51251 0 685400 -389.51251 -389.51251 -0.64767764 -1.3367302 -0.39509311 -0.21120962 -389.51251 0 685500 -389.51251 -389.51251 -0.98714012 -1.2833128 0.63933771 -2.3174452 -389.51251 0 685600 -389.51251 -389.51251 -0.030113551 0.32355168 0.0092599504 -0.42315228 -389.51251 0 685700 -389.51251 -389.51251 0.0057405332 -0.014112334 -0.0026305495 0.033964483 -389.51251 0 685800 -389.51251 -389.51251 0.057753656 0.055992557 0.055989856 0.061278554 -389.51251 0 685900 -389.51251 -389.51251 0.0043690821 -0.012886594 0.016474303 0.0095195372 -389.51251 0 686000 -389.51251 -389.51251 3.5466876e-05 3.0829054e-05 -4.0833069e-06 7.9654881e-05 -389.51251 0 686053 -389.51251 -389.51251 -4.6352404e-07 5.2014095e-07 -3.7557975e-06 1.8450844e-06 -389.51251 0 Loop time of 0.72988 on 1 procs for 885 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 = -389.510772537 -389.512511947 -389.512511947 Force two-norm initial, final = 0.705633 1.11005e-08 Force max component initial, final = 0.511284 4.53227e-09 Final line search alpha, max atom move = 1 4.53227e-09 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62025 | 0.62025 | 0.62025 | 0.0 | 84.98 Neigh | 0.012862 | 0.012862 | 0.012862 | 0.0 | 1.76 Comm | 0.022306 | 0.022306 | 0.022306 | 0.0 | 3.06 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.12 Other | | 0.0734 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 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 : 686053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686053 -389.50151 -389.50151 126.42801 35.386637 37.023181 306.8742 -389.50151 0 686100 -389.50223 -389.50223 6.829583 4.0559151 9.078274 7.3545598 -389.50223 0 686200 -389.50237 -389.50237 -3.7673483 -3.3881898 -3.5549887 -4.3588664 -389.50237 0 686300 -389.50237 -389.50237 0.23534913 0.9997086 -0.77576294 0.48210174 -389.50237 0 686400 -389.50237 -389.50237 0.24345234 0.239663 0.373679 0.11701502 -389.50237 0 686500 -389.50237 -389.50237 -0.011044662 0.028413511 0.120772 -0.18231949 -389.50237 0 686600 -389.50237 -389.50237 0.032757759 0.041683082 0.016245633 0.040344563 -389.50237 0 686700 -389.50237 -389.50237 -0.0067440737 -0.013936613 -0.0066780152 0.00038240744 -389.50237 0 686748 -389.50237 -389.50237 -0.010889036 -0.019598601 -0.0072018382 -0.0058666701 -389.50237 0 Loop time of 0.755437 on 1 procs for 695 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.501513804 -389.50237333 -389.50237333 Force two-norm initial, final = 0.378508 3.16991e-05 Force max component initial, final = 0.370199 2.36507e-05 Final line search alpha, max atom move = 1 2.36507e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57479 | 0.57479 | 0.57479 | 0.0 | 76.09 Neigh | 0.067091 | 0.067091 | 0.067091 | 0.0 | 8.88 Comm | 0.031576 | 0.031576 | 0.031576 | 0.0 | 4.18 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.10 Other | | 0.08109 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 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 : 686748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686748 -389.48759 -389.48759 128.57534 11.467984 33.630182 340.62786 -389.48759 0 686800 -389.48849 -389.48849 -1.3769515 -13.545119 0.19026831 9.2239964 -389.48849 0 686900 -389.48872 -389.48872 3.9136592 4.4726301 3.8678374 3.4005101 -389.48872 0 687000 -389.48873 -389.48873 0.43387778 0.87336994 0.62163626 -0.19337285 -389.48873 0 687100 -389.48873 -389.48873 0.014398381 -0.050160121 0.18979941 -0.096444146 -389.48873 0 687200 -389.48873 -389.48873 6.4263959e-05 -0.028087428 0.022463439 0.005816781 -389.48873 0 687294 -389.48873 -389.48873 -0.00059928166 -0.00061633503 -0.00066518061 -0.00051632933 -389.48873 0 Loop time of 0.62349 on 1 procs for 546 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 = -389.487585233 -389.488725162 -389.488725162 Force two-norm initial, final = 0.41568 1.27189e-06 Force max component initial, final = 0.411016 8.03043e-07 Final line search alpha, max atom move = 1 8.03043e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48644 | 0.48644 | 0.48644 | 0.0 | 78.02 Neigh | 0.045812 | 0.045812 | 0.045812 | 0.0 | 7.35 Comm | 0.01567 | 0.01567 | 0.01567 | 0.0 | 2.51 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.09 Other | | 0.07491 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14603 ave 14603 max 14603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14603 Ave neighs/atom = 125.888 Neighbor list builds = 104 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 : 687294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687294 -389.47186 -389.47186 160.33709 30.100627 37.352605 413.55805 -389.47186 0 687300 -389.4726 -389.4726 -200.85512 -259.98842 -260.18166 -82.395284 -389.4726 0 687400 -389.47403 -389.47403 -1.0871565 2.5044725 2.0488019 -7.814744 -389.47403 0 687500 -389.47408 -389.47408 5.256759 13.858315 0.84600712 1.0659554 -389.47408 0 687600 -389.47409 -389.47409 0.11018493 0.87002077 -1.0224856 0.48301967 -389.47409 0 687700 -389.47409 -389.47409 0.017741404 -0.25133402 0.20880862 0.095749614 -389.47409 0 687717 -389.47409 -389.47409 -0.0092069933 -0.010615408 -0.008251904 -0.008753668 -389.47409 0 Loop time of 0.445495 on 1 procs for 423 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 = -389.471858655 -389.474093789 -389.474093789 Force two-norm initial, final = 0.504967 4.05593e-05 Force max component initial, final = 0.49917 1.28231e-05 Final line search alpha, max atom move = 1 1.28231e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32983 | 0.32983 | 0.32983 | 0.0 | 74.04 Neigh | 0.059267 | 0.059267 | 0.059267 | 0.0 | 13.30 Comm | 0.014253 | 0.014253 | 0.014253 | 0.0 | 3.20 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.09 Other | | 0.04165 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14565 ave 14565 max 14565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14565 Ave neighs/atom = 125.56 Neighbor list builds = 166 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687717 -389.45914 -389.45914 197.05074 48.09234 44.470553 498.58933 -389.45914 0 687800 -389.46253 -389.46253 68.620062 49.555338 28.298625 128.00622 -389.46253 0 687900 -389.46348 -389.46348 8.8959209 14.765359 4.5071804 7.4152227 -389.46348 0 688000 -389.4635 -389.4635 0.061309853 -0.21997045 0.52683019 -0.12293018 -389.4635 0 688100 -389.4635 -389.4635 -0.067561114 -0.17641986 0.0093232168 -0.035586695 -389.4635 0 688200 -389.4635 -389.4635 0.031773452 0.032604566 0.019693259 0.043022531 -389.4635 0 688300 -389.4635 -389.4635 0.042194037 0.069287034 -0.0044331112 0.06172819 -389.4635 0 688400 -389.4635 -389.4635 0.0006524571 0.0027667087 -0.0012805222 0.00047118473 -389.4635 0 688500 -389.4635 -389.4635 4.130668e-05 0.00042764828 -0.00090540002 0.00060167177 -389.4635 0 688600 -389.4635 -389.4635 3.6538727e-06 7.1581457e-06 -6.7181019e-07 4.4752824e-06 -389.4635 0 688700 -389.4635 -389.4635 1.1165718e-08 3.1263148e-08 3.046083e-09 -8.1207601e-10 -389.4635 0 688797 -389.4635 -389.4635 -6.0354299e-09 -6.6308624e-09 -6.0735777e-09 -5.4018497e-09 -389.4635 0 Loop time of 0.809014 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 = -389.459141748 -389.463500861 -389.463500861 Force two-norm initial, final = 0.610032 1.45536e-11 Force max component initial, final = 0.60214 8.01754e-12 Final line search alpha, max atom move = 1 8.01754e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64516 | 0.64516 | 0.64516 | 0.0 | 79.75 Neigh | 0.049446 | 0.049446 | 0.049446 | 0.0 | 6.11 Comm | 0.028587 | 0.028587 | 0.028587 | 0.0 | 3.53 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.13 Other | | 0.08455 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14533 ave 14533 max 14533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14533 Ave neighs/atom = 125.284 Neighbor list builds = 124 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 : 688797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688797 -389.45382 -389.45382 40.402082 -119.21717 16.303784 224.11964 -389.45382 0 688800 -389.45388 -389.45388 21.447394 21.857687 22.212961 20.271533 -389.45388 0 688900 -389.45422 -389.45422 -0.84986316 -1.878335 -3.329118 2.6578635 -389.45422 0 689000 -389.45422 -389.45422 0.38697311 -0.1083721 1.15688 0.11241144 -389.45422 0 689100 -389.45422 -389.45422 0.032804921 0.014022617 0.048175325 0.036216821 -389.45422 0 689200 -389.45422 -389.45422 -0.025782292 -0.017892765 0.0087768157 -0.068230928 -389.45422 0 689300 -389.45422 -389.45422 -0.06446293 -0.050767351 -0.06996576 -0.072655678 -389.45422 0 689400 -389.45422 -389.45422 -0.001840868 -0.015661814 -0.020341517 0.030480727 -389.45422 0 689500 -389.45422 -389.45422 -0.0049526173 0.015670691 0.0057865604 -0.036315104 -389.45422 0 689600 -389.45422 -389.45422 -4.1601013e-05 -2.9235561e-05 -1.5146512e-05 -8.0420966e-05 -389.45422 0 689602 -389.45422 -389.45422 0.0020068949 0.0022904578 0.0012717016 0.0024585253 -389.45422 0 Loop time of 0.978866 on 1 procs for 805 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.453817643 -389.454223389 -389.454223389 Force two-norm initial, final = 0.308704 4.35212e-06 Force max component initial, final = 0.270899 2.97078e-06 Final line search alpha, max atom move = 1 2.97078e-06 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81904 | 0.81904 | 0.81904 | 0.0 | 83.67 Neigh | 0.045073 | 0.045073 | 0.045073 | 0.0 | 4.60 Comm | 0.03125 | 0.03125 | 0.03125 | 0.0 | 3.19 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.08 Other | | 0.08261 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14525 ave 14525 max 14525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14525 Ave neighs/atom = 125.216 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 : 689602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689602 -389.44817 -389.44817 -224.24337 -508.77334 -34.215559 -129.74122 -389.44817 0 689700 -389.44903 -389.44903 -0.53797882 -1.3847434 -0.010345874 -0.21884722 -389.44903 0 689800 -389.44903 -389.44903 0.093103519 0.044647456 0.039293587 0.19536951 -389.44903 0 689900 -389.44903 -389.44903 -0.92694232 -0.98083139 -0.65521112 -1.1447844 -389.44903 0 690000 -389.44903 -389.44903 0.053317364 0.05401102 0.05156212 0.054378952 -389.44903 0 690100 -389.44903 -389.44903 0.00014160635 4.7296263e-05 0.00029942905 7.8093732e-05 -389.44903 0 690200 -389.44903 -389.44903 2.0715653e-06 -4.7759598e-05 8.0343225e-05 -2.6368931e-05 -389.44903 0 690295 -389.44903 -389.44903 1.6726195e-10 -2.7267332e-08 1.0500134e-07 -7.7232225e-08 -389.44903 0 Loop time of 0.653285 on 1 procs for 693 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.448171292 -389.449032515 -389.449032515 Force two-norm initial, final = 0.639357 2.68966e-10 Force max component initial, final = 0.615048 1.26854e-10 Final line search alpha, max atom move = 1 1.26854e-10 Iterations, force evaluations = 693 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48749 | 0.48749 | 0.48749 | 0.0 | 74.62 Neigh | 0.0097036 | 0.0097036 | 0.0097036 | 0.0 | 1.49 Comm | 0.050799 | 0.050799 | 0.050799 | 0.0 | 7.78 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.09 Other | | 0.1046 | | | 16.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14541 Ave neighs/atom = 125.353 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 : 690295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690295 -389.45271 -389.45271 -260.43991 -523.79742 -41.85996 -215.66235 -389.45271 0 690300 -389.45352 -389.45352 -144.20269 44.585394 -345.85253 -131.34094 -389.45352 0 690400 -389.45393 -389.45393 -5.492666 -4.7474114 -5.6737222 -6.0568644 -389.45393 0 690500 -389.45393 -389.45393 -0.25209942 -0.26385997 -0.093046539 -0.39939175 -389.45393 0 690600 -389.45393 -389.45393 0.0077850769 0.019060678 -0.026052886 0.030347439 -389.45393 0 690700 -389.45393 -389.45393 -0.033476087 -0.018291075 -0.031469302 -0.050667883 -389.45393 0 690800 -389.45393 -389.45393 0.00010225135 0.00011290244 9.2332543e-05 0.00010151906 -389.45393 0 690900 -389.45393 -389.45393 -7.4566309e-07 -1.1398908e-07 -1.3358998e-06 -7.8710042e-07 -389.45393 0 691000 -389.45393 -389.45393 -6.7322149e-10 -2.3684601e-09 -2.7196641e-09 3.0684598e-09 -389.45393 0 691004 -389.45393 -389.45393 -7.4087136e-09 -1.3962923e-08 -1.2156345e-08 3.8931272e-09 -389.45393 0 Loop time of 0.557247 on 1 procs for 709 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 = -389.452713775 -389.453931487 -389.453931487 Force two-norm initial, final = 0.690707 2.30948e-11 Force max component initial, final = 0.632979 1.68769e-11 Final line search alpha, max atom move = 1 1.68769e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48186 | 0.48186 | 0.48186 | 0.0 | 86.47 Neigh | 0.010622 | 0.010622 | 0.010622 | 0.0 | 1.91 Comm | 0.015402 | 0.015402 | 0.015402 | 0.0 | 2.76 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.11 Other | | 0.04859 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14541 Ave neighs/atom = 125.353 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691004 -389.46368 -389.46368 -180.396 -333.53895 -23.365775 -184.28328 -389.46368 0 691100 -389.46439 -389.46439 -0.18889726 -0.087669212 -0.35894199 -0.12008056 -389.46439 0 691200 -389.46439 -389.46439 -0.0028817834 0.11062697 -0.14123513 0.02196281 -389.46439 0 691300 -389.46439 -389.46439 0.0031317937 0.0034928588 0.0030970489 0.0028054732 -389.46439 0 691400 -389.46439 -389.46439 -1.4840214e-07 1.8259166e-06 2.0933538e-06 -4.3644768e-06 -389.46439 0 691473 -389.46439 -389.46439 -3.0333433e-08 -2.4434701e-07 1.0512702e-07 4.8219691e-08 -389.46439 0 Loop time of 0.626409 on 1 procs for 469 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 = -389.463679468 -389.464393877 -389.464393877 Force two-norm initial, final = 0.465187 3.30265e-10 Force max component initial, final = 0.4029 2.95186e-10 Final line search alpha, max atom move = 1 2.95186e-10 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49675 | 0.49675 | 0.49675 | 0.0 | 79.30 Neigh | 0.026839 | 0.026839 | 0.026839 | 0.0 | 4.28 Comm | 0.035326 | 0.035326 | 0.035326 | 0.0 | 5.64 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.07 Other | | 0.06699 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14541 Ave neighs/atom = 125.353 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 : 691473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691473 -389.47395 -389.47395 -101.94347 -180.38874 -1.8755337 -123.56614 -389.47395 0 691500 -389.47422 -389.47422 1.9022856 -5.0963755 9.8967655 0.90646674 -389.47422 0 691600 -389.47425 -389.47425 -0.39384656 -0.52030195 -0.32685434 -0.33438339 -389.47425 0 691700 -389.47425 -389.47425 0.037078737 0.056879137 -0.13832799 0.19268506 -389.47425 0 691800 -389.47425 -389.47425 0.0012365383 0.0015335496 0.0011750418 0.0010010235 -389.47425 0 691867 -389.47425 -389.47425 -1.3277061e-06 -3.149123e-06 5.7852439e-07 -1.4125197e-06 -389.47425 0 Loop time of 0.533213 on 1 procs for 394 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 = -389.473951796 -389.474249918 -389.474249918 Force two-norm initial, final = 0.267105 4.69857e-08 Force max component initial, final = 0.217842 1.10153e-08 Final line search alpha, max atom move = 1 1.10153e-08 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39638 | 0.39638 | 0.39638 | 0.0 | 74.34 Neigh | 0.022438 | 0.022438 | 0.022438 | 0.0 | 4.21 Comm | 0.040773 | 0.040773 | 0.040773 | 0.0 | 7.65 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.07 Other | | 0.07318 | | | 13.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14573 ave 14573 max 14573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14573 Ave neighs/atom = 125.629 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 : 691867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691867 -389.47912 -389.47912 -37.258008 -79.729948 20.611997 -52.656073 -389.47912 0 691900 -389.47917 -389.47917 -0.86101433 -1.4167977 -0.43445756 -0.73178769 -389.47917 0 692000 -389.47918 -389.47918 -0.28864552 -0.20924641 -0.31044167 -0.34624848 -389.47918 0 692100 -389.47918 -389.47918 -0.018676367 -0.018711002 -0.021372003 -0.015946097 -389.47918 0 692200 -389.47918 -389.47918 -0.0075612637 -0.0090321099 -0.009305918 -0.0043457634 -389.47918 0 692285 -389.47918 -389.47918 2.4790754e-06 3.2033365e-05 5.569396e-06 -3.0165535e-05 -389.47918 0 Loop time of 0.535425 on 1 procs for 418 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 = -389.479121506 -389.479177313 -389.479177313 Force two-norm initial, final = 0.119276 5.32609e-07 Force max component initial, final = 0.0962693 1.22068e-07 Final line search alpha, max atom move = 1 1.22068e-07 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46196 | 0.46196 | 0.46196 | 0.0 | 86.28 Neigh | 0.0046206 | 0.0046206 | 0.0046206 | 0.0 | 0.86 Comm | 0.0092387 | 0.0092387 | 0.0092387 | 0.0 | 1.73 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.07 Other | | 0.05916 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14573 ave 14573 max 14573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14573 Ave neighs/atom = 125.629 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 : 692285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692285 -389.47661 -389.47661 22.269611 -8.7710332 47.069764 28.510104 -389.47661 0 692300 -389.47663 -389.47663 2.3281626 2.4646919 2.309035 2.2107609 -389.47663 0 692400 -389.47663 -389.47663 -9.2320204e-05 -0.0070296001 0.0040293949 0.0027232447 -389.47663 0 692500 -389.47663 -389.47663 0.00069452221 0.0006218913 0.00077120986 0.00069046548 -389.47663 0 692522 -389.47663 -389.47663 0.00010117404 0.00031652633 0.00011844099 -0.00013144521 -389.47663 0 Loop time of 0.231245 on 1 procs for 237 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.476612322 -389.476628731 -389.476628731 Force two-norm initial, final = 0.0679258 4.42253e-07 Force max component initial, final = 0.0568308 3.82195e-07 Final line search alpha, max atom move = 1 3.82195e-07 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20464 | 0.20464 | 0.20464 | 0.0 | 88.50 Neigh | 0.0016983 | 0.0016983 | 0.0016983 | 0.0 | 0.73 Comm | 0.0057154 | 0.0057154 | 0.0057154 | 0.0 | 2.47 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.03 Modify | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.10 Other | | 0.01889 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14581 ave 14581 max 14581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14581 Ave neighs/atom = 125.698 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 : 692522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692522 -389.46552 -389.46552 85.175121 52.513893 81.15254 121.85893 -389.46552 0 692600 -389.46579 -389.46579 6.4832842 5.5864017 7.9485745 5.9148764 -389.46579 0 692700 -389.46579 -389.46579 0.35506579 0.97483775 0.017762008 0.072597622 -389.46579 0 692800 -389.46579 -389.46579 0.025274642 0.048302206 0.011468653 0.016053066 -389.46579 0 692865 -389.46579 -389.46579 -0.033471535 -0.021291494 -0.039694081 -0.03942903 -389.46579 0 Loop time of 0.230376 on 1 procs for 343 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 = -389.465522852 -389.465791285 -389.465791285 Force two-norm initial, final = 0.192016 9.97932e-05 Force max component initial, final = 0.147134 4.79315e-05 Final line search alpha, max atom move = 1 4.79315e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18488 | 0.18488 | 0.18488 | 0.0 | 80.25 Neigh | 0.01196 | 0.01196 | 0.01196 | 0.0 | 5.19 Comm | 0.0083857 | 0.0083857 | 0.0083857 | 0.0 | 3.64 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.13 Other | | 0.02479 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14557 ave 14557 max 14557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14557 Ave neighs/atom = 125.491 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 : 692865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692865 -389.44699 -389.44699 153.12882 118.47017 125.88487 215.03142 -389.44699 0 692900 -389.44781 -389.44781 -4.2646915 2.1364375 -7.4048822 -7.5256299 -389.44781 0 693000 -389.44786 -389.44786 -0.44782994 0.064954324 0.54424942 -1.9526936 -389.44786 0 693100 -389.44787 -389.44787 1.1672386 1.3580778 0.5437044 1.5999337 -389.44787 0 693200 -389.44787 -389.44787 -0.18314824 -0.086842694 0.18944557 -0.6520476 -389.44787 0 693300 -389.44787 -389.44787 0.11160897 0.29085922 -0.011969712 0.055937395 -389.44787 0 693400 -389.44787 -389.44787 0.13655941 0.051305232 0.25065434 0.10771865 -389.44787 0 693493 -389.44787 -389.44787 -0.023975256 -0.030597175 -0.014794082 -0.02653451 -389.44787 0 Loop time of 0.791261 on 1 procs for 628 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.446989214 -389.447867356 -389.447867356 Force two-norm initial, final = 0.341014 7.24407e-05 Force max component initial, final = 0.259666 3.69573e-05 Final line search alpha, max atom move = 1 3.69573e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63334 | 0.63334 | 0.63334 | 0.0 | 80.04 Neigh | 0.050594 | 0.050594 | 0.050594 | 0.0 | 6.39 Comm | 0.026892 | 0.026892 | 0.026892 | 0.0 | 3.40 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.08 Other | | 0.07972 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14541 Ave neighs/atom = 125.353 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 : 693493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693493 -389.42464 -389.42464 221.01022 199.60283 182.30901 281.11883 -389.42464 0 693500 -389.42587 -389.42587 -7.6795386 -8.5717428 -10.969559 -3.4973145 -389.42587 0 693600 -389.42639 -389.42639 2.8323202 2.7121579 2.9718454 2.8129573 -389.42639 0 693700 -389.4264 -389.4264 1.4238623 2.7428324 1.0611801 0.46757455 -389.4264 0 693800 -389.4264 -389.4264 0.31073478 0.057643827 0.36316159 0.51139891 -389.4264 0 693900 -389.4264 -389.4264 -0.00049808239 0.01282034 0.0025007312 -0.016815318 -389.4264 0 693932 -389.4264 -389.4264 0.0044780508 0.010334536 0.0012681892 0.0018314267 -389.4264 0 Loop time of 0.323722 on 1 procs for 439 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.42463515 -389.426403533 -389.426403533 Force two-norm initial, final = 0.482273 1.57441e-05 Force max component initial, final = 0.339555 1.24868e-05 Final line search alpha, max atom move = 1 1.24868e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25635 | 0.25635 | 0.25635 | 0.0 | 79.19 Neigh | 0.019025 | 0.019025 | 0.019025 | 0.0 | 5.88 Comm | 0.011878 | 0.011878 | 0.011878 | 0.0 | 3.67 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.14 Other | | 0.03593 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14541 Ave neighs/atom = 125.353 Neighbor list builds = 53 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693932 -389.40415 -389.40415 286.3192 293.2048 241.48216 324.27063 -389.40415 0 694000 -389.40683 -389.40683 -19.950673 -7.6496276 -62.151047 9.9486571 -389.40683 0 694100 -389.40691 -389.40691 -2.3951729 -4.2219071 -1.3199888 -1.6436229 -389.40691 0 694200 -389.40691 -389.40691 -2.7793887 -3.5314435 -1.2559695 -3.550753 -389.40691 0 694300 -389.40692 -389.40692 0.72623956 0.23315927 0.7037326 1.2418268 -389.40692 0 694400 -389.40692 -389.40692 -0.017543901 -0.018749333 -0.014277201 -0.01960517 -389.40692 0 694401 -389.40692 -389.40692 0.011718922 0.010604475 0.020176516 0.0043757758 -389.40692 0 Loop time of 0.346603 on 1 procs for 469 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 = -389.40415155 -389.406916367 -389.406916367 Force two-norm initial, final = 0.6169 4.03682e-05 Force max component initial, final = 0.391827 2.43905e-05 Final line search alpha, max atom move = 1 2.43905e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27313 | 0.27313 | 0.27313 | 0.0 | 78.80 Neigh | 0.022473 | 0.022473 | 0.022473 | 0.0 | 6.48 Comm | 0.012693 | 0.012693 | 0.012693 | 0.0 | 3.66 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.14 Other | | 0.03772 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 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 : 694401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694401 -389.39051 -389.39051 291.08209 303.10578 247.06473 323.07574 -389.39051 0 694500 -389.3934 -389.3934 -3.3678464 -9.2859271 2.4904193 -3.3080313 -389.3934 0 694600 -389.39343 -389.39343 -0.54190778 -0.44682419 -0.29048239 -0.88841676 -389.39343 0 694700 -389.39343 -389.39343 -0.11280724 -0.10402579 -0.066855052 -0.16754088 -389.39343 0 694800 -389.39343 -389.39343 0.27913916 0.2779815 0.28088991 0.27854606 -389.39343 0 694900 -389.39343 -389.39343 -0.024680225 -0.025462831 0.037675718 -0.086253563 -389.39343 0 695000 -389.39343 -389.39343 0.0070322467 0.0099051782 0.0034223379 0.0077692241 -389.39343 0 695058 -389.39343 -389.39343 -0.00024674806 0.0040433511 -0.0040589757 -0.00072461961 -389.39343 0 Loop time of 0.492753 on 1 procs for 657 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 = -389.390508253 -389.393433026 -389.393433026 Force two-norm initial, final = 0.627335 1.21549e-05 Force max component initial, final = 0.39059 4.90939e-06 Final line search alpha, max atom move = 1 4.90939e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39925 | 0.39925 | 0.39925 | 0.0 | 81.02 Neigh | 0.012732 | 0.012732 | 0.012732 | 0.0 | 2.58 Comm | 0.015347 | 0.015347 | 0.015347 | 0.0 | 3.11 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.12 Other | | 0.06474 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 695058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695058 -389.38099 -389.38099 192.36628 151.99242 174.51945 250.58696 -389.38099 0 695100 -389.38274 -389.38274 -14.131349 -17.886916 -9.3290386 -15.178091 -389.38274 0 695200 -389.38291 -389.38291 0.35279549 0.35566848 0.26366224 0.43905576 -389.38291 0 695300 -389.38291 -389.38291 0.87495943 0.9242957 1.0888052 0.61177737 -389.38291 0 695400 -389.38291 -389.38291 -0.11786048 -0.37283619 -0.073110818 0.092365566 -389.38291 0 695500 -389.38291 -389.38291 -0.062430255 -0.071409134 -0.055701995 -0.060179637 -389.38291 0 695588 -389.38291 -389.38291 9.4764472e-06 0.00052607869 -0.0015679305 0.0010702812 -389.38291 0 Loop time of 0.368203 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 = -389.380985051 -389.38290801 -389.38290801 Force two-norm initial, final = 0.426972 2.51432e-06 Force max component initial, final = 0.303119 1.89718e-06 Final line search alpha, max atom move = 1 1.89718e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28965 | 0.28965 | 0.28965 | 0.0 | 78.66 Neigh | 0.024816 | 0.024816 | 0.024816 | 0.0 | 6.74 Comm | 0.013705 | 0.013705 | 0.013705 | 0.0 | 3.72 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.14 Other | | 0.03944 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 695588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695588 -389.36903 -389.36903 115.53224 30.031758 134.8056 181.75937 -389.36903 0 695600 -389.37005 -389.37005 -1.7237177 -4.1980857 -0.98032748 0.0072600901 -389.37005 0 695700 -389.37032 -389.37032 1.789114 2.2341202 0.79461853 2.3386034 -389.37032 0 695800 -389.37034 -389.37034 -0.070402464 -0.086417252 -0.01669149 -0.10809865 -389.37034 0 695900 -389.37034 -389.37034 0.18981109 0.1670545 0.19394429 0.20843449 -389.37034 0 696000 -389.37034 -389.37034 0.00012620977 0.0015805866 0.00015549144 -0.0013574488 -389.37034 0 696100 -389.37034 -389.37034 -2.5318037e-05 -7.2555654e-05 -3.0067059e-06 -3.9174952e-07 -389.37034 0 696154 -389.37034 -389.37034 2.0698894e-06 2.2967073e-06 2.3382678e-06 1.5746932e-06 -389.37034 0 Loop time of 0.557592 on 1 procs for 566 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 = -389.369025096 -389.3703364 -389.3703364 Force two-norm initial, final = 0.291252 5.7665e-09 Force max component initial, final = 0.219948 2.83003e-09 Final line search alpha, max atom move = 1 2.83003e-09 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43022 | 0.43022 | 0.43022 | 0.0 | 77.16 Neigh | 0.049197 | 0.049197 | 0.049197 | 0.0 | 8.82 Comm | 0.030657 | 0.030657 | 0.030657 | 0.0 | 5.50 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.10 Other | | 0.04683 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 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 : 696154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696154 -389.35399 -389.35399 115.86695 33.829231 155.17779 158.59383 -389.35399 0 696200 -389.35517 -389.35517 2.4416722 -4.4217267 10.68849 1.058253 -389.35517 0 696300 -389.35526 -389.35526 -0.30104095 0.9376433 -0.74195335 -1.0988128 -389.35526 0 696400 -389.35527 -389.35527 0.86872948 0.85041654 0.85815382 0.89761808 -389.35527 0 696500 -389.35527 -389.35527 -0.12321511 -0.10214437 -0.11465745 -0.15284352 -389.35527 0 696525 -389.35527 -389.35527 0.00088946554 -0.00045872962 0.0003425902 0.002784536 -389.35527 0 Loop time of 0.292527 on 1 procs for 371 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 = -389.353989824 -389.355268383 -389.355268383 Force two-norm initial, final = 0.286458 1.38234e-05 Force max component initial, final = 0.19197 3.37051e-06 Final line search alpha, max atom move = 1 3.37051e-06 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2299 | 0.2299 | 0.2299 | 0.0 | 78.59 Neigh | 0.018622 | 0.018622 | 0.018622 | 0.0 | 6.37 Comm | 0.010737 | 0.010737 | 0.010737 | 0.0 | 3.67 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.13 Other | | 0.03278 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 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 : 696525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696525 -389.33822 -389.33822 127.65518 59.804847 173.27171 149.889 -389.33822 0 696600 -389.33946 -389.33946 -7.7412607 -15.288141 5.6124773 -13.548119 -389.33946 0 696700 -389.3395 -389.3395 -1.5271904 -1.690349 -1.1736048 -1.7176172 -389.3395 0 696800 -389.33951 -389.33951 -3.6448199 -2.2024355 -5.3183428 -3.4136814 -389.33951 0 696900 -389.33951 -389.33951 -3.3442663 -2.4793976 -3.0075471 -4.5458543 -389.33951 0 697000 -389.33952 -389.33952 0.18810065 0.21664679 0.21260544 0.13504971 -389.33952 0 697100 -389.33952 -389.33952 0.048160947 0.1083775 0.094125878 -0.058020539 -389.33952 0 697200 -389.33952 -389.33952 0.099912549 0.038342066 0.22322196 0.038173618 -389.33952 0 697300 -389.33952 -389.33952 0.016857881 -0.040899633 0.057636633 0.033836643 -389.33952 0 697400 -389.33952 -389.33952 0.00067940124 0.00060007965 0.001237958 0.00020016609 -389.33952 0 697500 -389.33952 -389.33952 -1.0946783e-06 -4.2098774e-06 9.7401605e-06 -8.8143179e-06 -389.33952 0 697600 -389.33952 -389.33952 1.6677623e-08 2.6472735e-08 3.3044467e-08 -9.4843323e-09 -389.33952 0 697643 -389.33952 -389.33952 1.6764641e-07 1.8587752e-07 2.0256098e-07 1.1450072e-07 -389.33952 0 Loop time of 0.933582 on 1 procs for 1118 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 = -389.33822079 -389.339517078 -389.339517078 Force two-norm initial, final = 0.300093 3.60939e-10 Force max component initial, final = 0.209803 2.45324e-10 Final line search alpha, max atom move = 1 2.45324e-10 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74508 | 0.74508 | 0.74508 | 0.0 | 79.81 Neigh | 0.040241 | 0.040241 | 0.040241 | 0.0 | 4.31 Comm | 0.027414 | 0.027414 | 0.027414 | 0.0 | 2.94 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0011156 | 0.0011156 | 0.0011156 | 0.0 | 0.12 Other | | 0.1195 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 697643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697643 -389.33664 -389.33664 7.8105992 1.1074675 -18.821908 41.146238 -389.33664 0 697700 -389.33666 -389.33666 -3.8151629 -1.8556483 -3.080374 -6.5094663 -389.33666 0 697800 -389.33666 -389.33666 0.22345959 0.27137635 0.23069308 0.16830934 -389.33666 0 697900 -389.33666 -389.33666 -0.086410787 -0.32269409 0.11176582 -0.04830409 -389.33666 0 698000 -389.33666 -389.33666 0.12078546 0.1746055 0.11196568 0.075785197 -389.33666 0 698100 -389.33666 -389.33666 0.0002885501 0.00026846127 4.8183807e-06 0.00059237066 -389.33666 0 698200 -389.33666 -389.33666 0.00011047128 0.00014898496 8.8516296e-05 9.3912576e-05 -389.33666 0 698300 -389.33666 -389.33666 1.4080515e-06 1.3016353e-06 2.4160221e-06 5.0649715e-07 -389.33666 0 698393 -389.33666 -389.33666 -3.8325537e-07 -9.8326793e-08 -4.9877877e-07 -5.5266054e-07 -389.33666 0 Loop time of 0.769395 on 1 procs for 750 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.336639209 -389.336660585 -389.336660585 Force two-norm initial, final = 0.0551116 9.20376e-10 Force max component initial, final = 0.0498394 6.69384e-10 Final line search alpha, max atom move = 1 6.69384e-10 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66278 | 0.66278 | 0.66278 | 0.0 | 86.14 Neigh | 0.0061686 | 0.0061686 | 0.0061686 | 0.0 | 0.80 Comm | 0.01608 | 0.01608 | 0.01608 | 0.0 | 2.09 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.09 Other | | 0.08356 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14446 ave 14446 max 14446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14446 Ave neighs/atom = 124.534 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698393 -389.32085 -389.32085 166.91501 111.67646 207.05181 182.01677 -389.32085 0 698400 -389.32171 -389.32171 -9.7179788 -4.592276 -12.45499 -12.10667 -389.32171 0 698500 -389.3225 -389.3225 -7.3377863 6.5460662 -20.506218 -8.0532073 -389.3225 0 698600 -389.32251 -389.32251 3.2244149 4.1236166 2.0651815 3.4844467 -389.32251 0 698700 -389.32251 -389.32251 0.2672353 0.15706352 0.079581922 0.56506047 -389.32251 0 698800 -389.32251 -389.32251 -0.007631296 0.001352286 -0.10337763 0.079131459 -389.32251 0 698900 -389.32251 -389.32251 0.0038558896 0.0012429375 0.011722621 -0.0013978894 -389.32251 0 698934 -389.32251 -389.32251 0.001738653 0.0016154971 0.0025689962 0.0010314658 -389.32251 0 Loop time of 0.343341 on 1 procs for 541 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 = -389.320852117 -389.322511302 -389.322511302 Force two-norm initial, final = 0.371189 4.18548e-06 Force max component initial, final = 0.250807 3.11306e-06 Final line search alpha, max atom move = 1 3.11306e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28016 | 0.28016 | 0.28016 | 0.0 | 81.60 Neigh | 0.014538 | 0.014538 | 0.014538 | 0.0 | 4.23 Comm | 0.012042 | 0.012042 | 0.012042 | 0.0 | 3.51 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.14 Other | | 0.03601 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14438 Ave neighs/atom = 124.466 Neighbor list builds = 43 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 : 698934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698934 -389.31112 -389.31112 199.73085 187.63461 179.6019 231.95604 -389.31112 0 699000 -389.31302 -389.31302 0.2647564 -8.8537311 11.716785 -2.0687851 -389.31302 0 699100 -389.31315 -389.31315 2.44537 4.8374495 1.1109541 1.3877064 -389.31315 0 699200 -389.31315 -389.31315 0.25745837 1.0150301 -0.50663482 0.26397983 -389.31315 0 699300 -389.31315 -389.31315 -0.00017150228 0.0049882716 -0.0024198585 -0.0030829199 -389.31315 0 699400 -389.31315 -389.31315 7.9165822e-05 7.8942913e-05 7.3199517e-05 8.5355036e-05 -389.31315 0 699410 -389.31315 -389.31315 -1.2091124e-05 0.00011648939 -8.1946281e-05 -7.0816475e-05 -389.31315 0 Loop time of 0.305799 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 = -389.31111841 -389.31315064 -389.31315064 Force two-norm initial, final = 0.430639 2.08443e-07 Force max component initial, final = 0.281115 1.41265e-07 Final line search alpha, max atom move = 1 1.41265e-07 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23771 | 0.23771 | 0.23771 | 0.0 | 77.74 Neigh | 0.025874 | 0.025874 | 0.025874 | 0.0 | 8.46 Comm | 0.011295 | 0.011295 | 0.011295 | 0.0 | 3.69 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.13 Other | | 0.03044 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14374 ave 14374 max 14374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14374 Ave neighs/atom = 123.914 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 : 699410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699410 -389.30881 -389.30881 226.08778 286.96336 82.833375 308.46662 -389.30881 0 699500 -389.31118 -389.31118 -8.7352043 -13.813096 -2.7881318 -9.6043853 -389.31118 0 699600 -389.31129 -389.31129 0.49118093 -0.27040014 1.4372021 0.30674084 -389.31129 0 699700 -389.3113 -389.3113 0.048271434 -0.064908407 0.095687427 0.11403528 -389.3113 0 699800 -389.3113 -389.3113 0.52521138 0.50532289 0.53118867 0.53912259 -389.3113 0 699829 -389.3113 -389.3113 -0.0011667852 -0.00070791018 -0.0089869488 0.0061945033 -389.3113 0 Loop time of 0.276582 on 1 procs for 419 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 = -389.308810628 -389.311295566 -389.311295566 Force two-norm initial, final = 0.526787 1.84476e-05 Force max component initial, final = 0.374062 1.09086e-05 Final line search alpha, max atom move = 1 1.09086e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.217 | 0.217 | 0.217 | 0.0 | 78.46 Neigh | 0.020637 | 0.020637 | 0.020637 | 0.0 | 7.46 Comm | 0.010181 | 0.010181 | 0.010181 | 0.0 | 3.68 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.14 Other | | 0.02831 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 699829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699829 -389.31601 -389.31601 234.72722 325.09628 6.8769508 372.20842 -389.31601 0 699900 -389.31823 -389.31823 13.071877 9.1690826 17.863766 12.182783 -389.31823 0 700000 -389.31838 -389.31838 1.1307616 1.1334135 1.34651 0.91236145 -389.31838 0 700100 -389.31839 -389.31839 -0.11785941 -0.56840753 -0.19226321 0.40709251 -389.31839 0 700200 -389.31839 -389.31839 0.18854389 -0.06880565 0.76406265 -0.12962533 -389.31839 0 700300 -389.31839 -389.31839 0.092575722 0.15325045 -0.03147578 0.15595249 -389.31839 0 700400 -389.31839 -389.31839 0.16822578 0.26383161 0.11574631 0.12509942 -389.31839 0 700500 -389.31839 -389.31839 0.037804864 0.10647846 -0.013981604 0.020917735 -389.31839 0 700600 -389.31839 -389.31839 0.042820582 0.064122107 0.018143495 0.046196143 -389.31839 0 700700 -389.31839 -389.31839 0.00044186062 0.00086184912 0.0002630731 0.00020065965 -389.31839 0 700800 -389.31839 -389.31839 2.4871485e-07 3.4511004e-07 -2.4755661e-07 6.4859112e-07 -389.31839 0 700900 -389.31839 -389.31839 1.862271e-07 1.7676794e-07 1.7427808e-07 2.0763527e-07 -389.31839 0 700953 -389.31839 -389.31839 -6.3690856e-09 -7.4249248e-09 -9.4959404e-09 -2.1863916e-09 -389.31839 0 Loop time of 1.19885 on 1 procs for 1124 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.316013494 -389.318386826 -389.318386826 Force two-norm initial, final = 0.603992 1.91338e-11 Force max component initial, final = 0.451647 1.15342e-11 Final line search alpha, max atom move = 1 1.15342e-11 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0034 | 1.0034 | 1.0034 | 0.0 | 83.70 Neigh | 0.01974 | 0.01974 | 0.01974 | 0.0 | 1.65 Comm | 0.025748 | 0.025748 | 0.025748 | 0.0 | 2.15 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 0.09 Other | | 0.1487 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 55 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 : 700953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700953 -389.32743 -389.32743 110.29812 84.479119 -0.71241062 247.12765 -389.32743 0 701000 -389.32797 -389.32797 9.1987811 12.970284 12.340232 2.2858269 -389.32797 0 701100 -389.32802 -389.32802 -5.7923544 -7.842154 -4.1669143 -5.367995 -389.32802 0 701200 -389.32802 -389.32802 -0.15717863 -0.28457023 0.032102162 -0.21906782 -389.32802 0 701300 -389.32802 -389.32802 -0.072382042 -0.048467172 -0.10624591 -0.062433047 -389.32802 0 701359 -389.32802 -389.32802 -0.0076647938 0.018237638 -0.052159884 0.010927864 -389.32802 0 Loop time of 0.344287 on 1 procs for 406 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.327432169 -389.328015684 -389.328015684 Force two-norm initial, final = 0.319051 7.12149e-05 Force max component initial, final = 0.30004 6.3352e-05 Final line search alpha, max atom move = 1 6.3352e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27103 | 0.27103 | 0.27103 | 0.0 | 78.72 Neigh | 0.029335 | 0.029335 | 0.029335 | 0.0 | 8.52 Comm | 0.011643 | 0.011643 | 0.011643 | 0.0 | 3.38 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.12 Other | | 0.0318 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 701359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701359 -389.33313 -389.33313 37.077739 13.193656 -0.92594958 98.965511 -389.33313 0 701400 -389.33319 -389.33319 -1.5515558 5.2262774 -19.320848 9.439903 -389.33319 0 701500 -389.3332 -389.3332 -1.23298 -1.0995937 -1.8724957 -0.72685062 -389.3332 0 701600 -389.3332 -389.3332 -0.0019602095 -0.0089901397 0.0090733583 -0.0059638472 -389.3332 0 701636 -389.3332 -389.3332 -0.0045402595 -0.009479899 -0.00032471789 -0.0038161615 -389.3332 0 Loop time of 0.313475 on 1 procs for 277 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 = -389.333126216 -389.333197209 -389.333197209 Force two-norm initial, final = 0.121934 1.24389e-05 Force max component initial, final = 0.120181 1.15131e-05 Final line search alpha, max atom move = 1 1.15131e-05 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25077 | 0.25077 | 0.25077 | 0.0 | 80.00 Neigh | 0.0095706 | 0.0095706 | 0.0095706 | 0.0 | 3.05 Comm | 0.030255 | 0.030255 | 0.030255 | 0.0 | 9.65 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.09 Other | | 0.02255 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 701636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701636 -389.33271 -389.33271 -2.5231938 0.94092475 -1.9376478 -6.5728584 -389.33271 0 701700 -389.33271 -389.33271 -0.12181994 -0.11433879 -0.065789699 -0.18533133 -389.33271 0 701800 -389.33271 -389.33271 -0.010901139 -0.013123473 -0.013821258 -0.0057586851 -389.33271 0 701894 -389.33271 -389.33271 -0.010876223 -0.0069236251 -0.0027708535 -0.022934191 -389.33271 0 Loop time of 0.173831 on 1 procs for 258 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 = -389.332712605 -389.332712927 -389.332712927 Force two-norm initial, final = 0.00844755 3.09524e-05 Force max component initial, final = 0.00798239 2.78525e-05 Final line search alpha, max atom move = 1 2.78525e-05 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14716 | 0.14716 | 0.14716 | 0.0 | 84.65 Neigh | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.35 Comm | 0.0059106 | 0.0059106 | 0.0059106 | 0.0 | 3.40 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.15 Other | | 0.01985 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 701894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701894 -389.32628 -389.32628 -25.716836 -7.5641027 -3.7823485 -65.804056 -389.32628 0 701900 -389.3263 -389.3263 21.834869 29.143517 29.794772 6.5663197 -389.3263 0 702000 -389.32632 -389.32632 0.24471394 0.76551424 0.32636826 -0.35774068 -389.32632 0 702100 -389.32632 -389.32632 0.041444019 0.096828222 0.031846506 -0.0043426722 -389.32632 0 702200 -389.32632 -389.32632 -0.0063176732 -0.012675039 -0.0067926113 0.00051463015 -389.32632 0 702300 -389.32632 -389.32632 -0.03817505 -0.041808367 -0.028590275 -0.044126509 -389.32632 0 702400 -389.32632 -389.32632 -7.4339295e-05 -0.0014128288 0.00017746235 0.0010123486 -389.32632 0 702406 -389.32632 -389.32632 -9.3702339e-05 -0.0010020873 0.00045292545 0.00026805481 -389.32632 0 Loop time of 0.535437 on 1 procs for 512 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.326279257 -389.326317428 -389.326317428 Force two-norm initial, final = 0.0811274 1.41176e-06 Force max component initial, final = 0.0799152 1.21689e-06 Final line search alpha, max atom move = 1 1.21689e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44828 | 0.44828 | 0.44828 | 0.0 | 83.72 Neigh | 0.008693 | 0.008693 | 0.008693 | 0.0 | 1.62 Comm | 0.028491 | 0.028491 | 0.028491 | 0.0 | 5.32 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.10 Other | | 0.04933 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 702406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702406 -389.31451 -389.31451 -77.373109 -88.188196 -6.010864 -137.92027 -389.31451 0 702500 -389.31476 -389.31476 -4.02086 -0.43070212 -2.9304522 -8.7014258 -389.31476 0 702600 -389.31477 -389.31477 -1.01848 -0.64037321 -1.8888783 -0.52618832 -389.31477 0 702700 -389.31477 -389.31477 -1.5320963 -3.0626314 -1.5122322 -0.021425436 -389.31477 0 702800 -389.31477 -389.31477 -0.63157782 -0.76822034 -0.72531497 -0.40119814 -389.31477 0 702900 -389.31477 -389.31477 -0.44434437 -0.94700993 -0.24641612 -0.13960705 -389.31477 0 703000 -389.31477 -389.31477 -0.4759945 -0.61302864 -0.62717153 -0.18778334 -389.31477 0 703100 -389.31477 -389.31477 -0.20496706 -0.21494512 -0.12120464 -0.27875141 -389.31477 0 703200 -389.31477 -389.31477 -0.074379787 -0.21051192 0.027516771 -0.040144213 -389.31477 0 703300 -389.31477 -389.31477 -0.010521866 -0.014739326 -0.012488828 -0.0043374439 -389.31477 0 703304 -389.31477 -389.31477 -0.0023927983 -0.019094933 0.01601894 -0.0041024013 -389.31477 0 Loop time of 0.703476 on 1 procs for 898 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 = -389.314509177 -389.314774309 -389.314774309 Force two-norm initial, final = 0.200407 3.13877e-05 Force max component initial, final = 0.167488 2.3185e-05 Final line search alpha, max atom move = 1 2.3185e-05 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52877 | 0.52877 | 0.52877 | 0.0 | 75.16 Neigh | 0.058294 | 0.058294 | 0.058294 | 0.0 | 8.29 Comm | 0.027839 | 0.027839 | 0.027839 | 0.0 | 3.96 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.12 Other | | 0.08756 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 703304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703304 -389.30302 -389.30302 -199.5563 -309.89447 -13.110049 -275.66438 -389.30302 0 703400 -389.30526 -389.30526 47.209765 67.004313 59.895203 14.729778 -389.30526 0 703500 -389.30549 -389.30549 -1.1498303 -2.3215425 0.19248863 -1.320437 -389.30549 0 703600 -389.30549 -389.30549 0.42242243 0.91350271 0.40629334 -0.052528746 -389.30549 0 703700 -389.30549 -389.30549 -0.13063616 -0.16098906 -0.16318008 -0.067739341 -389.30549 0 703800 -389.30549 -389.30549 -0.0072470224 -0.011223804 -0.024811856 0.014294592 -389.30549 0 703900 -389.30549 -389.30549 0.02251488 -0.050180122 0.057045888 0.060678875 -389.30549 0 704000 -389.30549 -389.30549 -0.0085260408 -0.083678897 -0.035844607 0.093945382 -389.30549 0 704100 -389.30549 -389.30549 -0.0018912526 0.00018037843 0.013546165 -0.019400301 -389.30549 0 704200 -389.30549 -389.30549 -4.5815373e-05 -2.7378514e-05 -7.4639807e-05 -3.5427797e-05 -389.30549 0 704300 -389.30549 -389.30549 4.8498436e-08 1.846959e-05 -7.873873e-06 -1.0450222e-05 -389.30549 0 704400 -389.30549 -389.30549 4.7276826e-08 -3.3081111e-08 2.0256683e-07 -2.7655236e-08 -389.30549 0 704500 -389.30549 -389.30549 -5.7231221e-09 -1.0931917e-08 -4.6737967e-09 -1.5636524e-09 -389.30549 0 704600 -389.30549 -389.30549 -8.1692697e-09 -9.7208954e-09 -9.2722468e-09 -5.5146668e-09 -389.30549 0 704631 -389.30549 -389.30549 4.7640858e-09 4.8300884e-09 4.1966743e-09 5.2654947e-09 -389.30549 0 Loop time of 1.50062 on 1 procs for 1327 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.303018006 -389.305492725 -389.305492725 Force two-norm initial, final = 0.507169 1.18037e-11 Force max component initial, final = 0.376261 6.3967e-12 Final line search alpha, max atom move = 1 6.3967e-12 Iterations, force evaluations = 1327 2654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2484 | 1.2484 | 1.2484 | 0.0 | 83.19 Neigh | 0.042365 | 0.042365 | 0.042365 | 0.0 | 2.82 Comm | 0.050428 | 0.050428 | 0.050428 | 0.0 | 3.36 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.02 Modify | 0.0012221 | 0.0012221 | 0.0012221 | 0.0 | 0.08 Other | | 0.1579 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14382 Ave neighs/atom = 123.983 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 : 704631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704631 -389.30311 -389.30311 -255.75667 -287.04022 -97.621286 -382.60849 -389.30311 0 704700 -389.30852 -389.30852 -40.037853 -53.168887 -43.943728 -23.000945 -389.30852 0 704800 -389.30901 -389.30901 -12.770424 -27.0332 -8.7978554 -2.480216 -389.30901 0 704900 -389.30903 -389.30903 -1.1202907 -3.1360643 0.85531037 -1.0801181 -389.30903 0 705000 -389.30903 -389.30903 -0.19488605 -0.24849129 -0.11031361 -0.22585324 -389.30903 0 705100 -389.30903 -389.30903 -0.01226364 0.011488316 -0.09699132 0.048712084 -389.30903 0 705200 -389.30903 -389.30903 -0.0054953066 0.012297736 -0.019203074 -0.0095805817 -389.30903 0 705300 -389.30903 -389.30903 -0.0079944945 0.0045235777 -0.010134272 -0.018372789 -389.30903 0 705400 -389.30903 -389.30903 -0.00043264492 0.011755521 -0.0082953922 -0.0047580633 -389.30903 0 705500 -389.30903 -389.30903 0.097898404 0.082248285 0.11312118 0.098325751 -389.30903 0 705585 -389.30903 -389.30903 -0.0015429316 0.006239504 -0.0099191391 -0.00094915977 -389.30903 0 Loop time of 0.806077 on 1 procs for 954 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 = -389.303109241 -389.309029541 -389.309029541 Force two-norm initial, final = 0.597999 1.87106e-05 Force max component initial, final = 0.464123 1.20134e-05 Final line search alpha, max atom move = 1 1.20134e-05 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63515 | 0.63515 | 0.63515 | 0.0 | 78.80 Neigh | 0.049842 | 0.049842 | 0.049842 | 0.0 | 6.18 Comm | 0.024737 | 0.024737 | 0.024737 | 0.0 | 3.07 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.12 Other | | 0.09521 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 Neighbor list builds = 149 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 : 705585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705585 -389.31799 -389.31799 -264.85651 -184.91291 -219.74151 -389.9151 -389.31799 0 705600 -389.32002 -389.32002 -143.69474 -175.47971 15.865291 -271.4698 -389.32002 0 705700 -389.32126 -389.32126 -23.162905 -19.454281 -25.892777 -24.141656 -389.32126 0 705800 -389.32137 -389.32137 -0.20699187 0.18872035 -0.363401 -0.44629497 -389.32137 0 705900 -389.32137 -389.32137 0.078954119 0.23805046 0.49882298 -0.50001109 -389.32137 0 706000 -389.32137 -389.32137 -0.0070807349 0.011220334 -0.023826685 -0.0086358545 -389.32137 0 706100 -389.32137 -389.32137 -4.7659458e-06 7.0287014e-06 9.8180237e-07 -2.2308341e-05 -389.32137 0 706200 -389.32137 -389.32137 5.0953917e-09 -1.684253e-07 -2.6769343e-08 2.1048082e-07 -389.32137 0 706300 -389.32137 -389.32137 2.2018627e-08 3.9876117e-08 7.9751587e-08 -5.3571823e-08 -389.32137 0 706394 -389.32137 -389.32137 1.1712693e-09 -5.601813e-09 5.1838564e-09 3.9317645e-09 -389.32137 0 Loop time of 0.927035 on 1 procs for 809 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.317990225 -389.321368236 -389.321368236 Force two-norm initial, final = 0.595733 1.1624e-11 Force max component initial, final = 0.47242 6.78083e-12 Final line search alpha, max atom move = 1 6.78083e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7727 | 0.7727 | 0.7727 | 0.0 | 83.35 Neigh | 0.028744 | 0.028744 | 0.028744 | 0.0 | 3.10 Comm | 0.043965 | 0.043965 | 0.043965 | 0.0 | 4.74 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.09 Other | | 0.08064 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 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 : 706394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706394 -389.33516 -389.33516 -242.75344 -117.74948 -231.51215 -378.9987 -389.33516 0 706400 -389.33662 -389.33662 -125.91991 -137.37966 -116.23275 -124.14731 -389.33662 0 706500 -389.3379 -389.3379 3.5511598 3.4949685 3.710345 3.448166 -389.3379 0 706600 -389.3379 -389.3379 -1.4556859 -0.046859238 -2.4622725 -1.8579261 -389.3379 0 706700 -389.3379 -389.3379 -0.58773904 -0.13003799 -1.01359 -0.61958913 -389.3379 0 706800 -389.3379 -389.3379 -0.0087686264 0.0067675502 -0.010145436 -0.022927993 -389.3379 0 706900 -389.3379 -389.3379 -0.0048369001 -0.0039367525 -0.0058832644 -0.0046906833 -389.3379 0 707000 -389.3379 -389.3379 -6.0838488e-05 -9.5040674e-05 -3.6400845e-05 -5.1073944e-05 -389.3379 0 707100 -389.3379 -389.3379 -5.0206966e-06 -5.5015113e-06 -4.1568562e-06 -5.4037222e-06 -389.3379 0 707200 -389.3379 -389.3379 1.4940364e-08 8.6140319e-09 -1.040021e-08 4.6607271e-08 -389.3379 0 707246 -389.3379 -389.3379 1.1381704e-08 1.0548442e-08 1.2312494e-08 1.1284175e-08 -389.3379 0 Loop time of 1.25546 on 1 procs for 852 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.335157929 -389.337902829 -389.337902829 Force two-norm initial, final = 0.567413 2.40204e-11 Force max component initial, final = 0.458864 1.49014e-11 Final line search alpha, max atom move = 1 1.49014e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96618 | 0.96618 | 0.96618 | 0.0 | 76.96 Neigh | 0.059706 | 0.059706 | 0.059706 | 0.0 | 4.76 Comm | 0.040366 | 0.040366 | 0.040366 | 0.0 | 3.22 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.016676 | 0.016676 | 0.016676 | 0.0 | 1.33 Other | | 0.1723 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14490 ave 14490 max 14490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14490 Ave neighs/atom = 124.914 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 : 707246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707246 -389.35284 -389.35284 -221.12683 -81.059179 -201.31421 -381.0071 -389.35284 0 707300 -389.3553 -389.3553 -2.8789591 -16.107442 -3.6904137 11.160978 -389.3553 0 707400 -389.35542 -389.35542 -0.42122004 -0.46539017 -0.43710229 -0.36116766 -389.35542 0 707500 -389.35542 -389.35542 0.042863408 -0.0081294589 0.016722401 0.11999728 -389.35542 0 707600 -389.35542 -389.35542 -0.09345919 -0.11849331 0.32484805 -0.48673231 -389.35542 0 707700 -389.35542 -389.35542 -3.0415792e-05 0.00025037793 0.00013216487 -0.00047379018 -389.35542 0 707731 -389.35542 -389.35542 -0.0027590111 -0.0024906251 -0.00091610919 -0.0048702989 -389.35542 0 Loop time of 0.392768 on 1 procs for 485 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 = -389.352836745 -389.355417854 -389.355417854 Force two-norm initial, final = 0.54346 6.71854e-06 Force max component initial, final = 0.461045 5.89383e-06 Final line search alpha, max atom move = 1 5.89383e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29422 | 0.29422 | 0.29422 | 0.0 | 74.91 Neigh | 0.02018 | 0.02018 | 0.02018 | 0.0 | 5.14 Comm | 0.012693 | 0.012693 | 0.012693 | 0.0 | 3.23 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.14 Other | | 0.06505 | | | 16.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14446 ave 14446 max 14446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14446 Ave neighs/atom = 124.534 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 : 707731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707731 -389.36873 -389.36873 -202.75699 -63.848592 -163.68352 -380.73885 -389.36873 0 707800 -389.37125 -389.37125 -26.058359 -36.579881 1.0312722 -42.626467 -389.37125 0 707900 -389.3713 -389.3713 0.51262576 -0.34796214 0.39553154 1.4903079 -389.3713 0 708000 -389.3713 -389.3713 0.96496542 0.41741438 0.9409221 1.5365598 -389.3713 0 708100 -389.3713 -389.3713 0.35716579 0.40443335 0.29255353 0.37451048 -389.3713 0 708200 -389.3713 -389.3713 -0.0084627866 -0.008890568 -0.0091861041 -0.0073116878 -389.3713 0 708300 -389.3713 -389.3713 -0.0002155512 0.00097569229 -0.00080754579 -0.00081480011 -389.3713 0 708400 -389.3713 -389.3713 -0.0009990923 -0.00099670602 -0.00072101364 -0.0012795572 -389.3713 0 708459 -389.3713 -389.3713 1.6968086e-07 -4.713261e-06 -8.8702256e-06 1.4092529e-05 -389.3713 0 Loop time of 0.850067 on 1 procs for 728 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 = -389.368729365 -389.371304131 -389.371304131 Force two-norm initial, final = 0.521391 2.29792e-08 Force max component initial, final = 0.460514 1.70473e-08 Final line search alpha, max atom move = 1 1.70473e-08 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66623 | 0.66623 | 0.66623 | 0.0 | 78.37 Neigh | 0.075425 | 0.075425 | 0.075425 | 0.0 | 8.87 Comm | 0.035175 | 0.035175 | 0.035175 | 0.0 | 4.14 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.09 Other | | 0.07232 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 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 : 708459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708459 -389.38181 -389.38181 -249.26822 -97.795204 -134.03479 -515.97468 -389.38181 0 708500 -389.38585 -389.38585 -3.5607675 25.643387 -25.987524 -10.338165 -389.38585 0 708600 -389.38676 -389.38676 6.9736172 2.9229261 8.5844566 9.4134689 -389.38676 0 708700 -389.38678 -389.38678 -0.83627367 -0.79606529 -0.75373599 -0.95901972 -389.38678 0 708800 -389.38678 -389.38678 -0.079483473 0.010618314 -0.13424144 -0.1148273 -389.38678 0 708900 -389.38678 -389.38678 0.052357307 0.0044589067 0.079498807 0.073114207 -389.38678 0 709000 -389.38678 -389.38678 0.018586826 -0.027918655 -0.029876643 0.11355577 -389.38678 0 709100 -389.38678 -389.38678 0.0020608023 -0.0076351321 0.013010281 0.00080725816 -389.38678 0 709200 -389.38678 -389.38678 0.03353306 0.034352753 0.033110125 0.033136302 -389.38678 0 709206 -389.38678 -389.38678 0.021445859 0.019394974 0.023034855 0.021907747 -389.38678 0 Loop time of 0.790722 on 1 procs for 747 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 = -389.381809658 -389.386784901 -389.386784901 Force two-norm initial, final = 0.669141 4.50857e-05 Force max component initial, final = 0.623832 2.78275e-05 Final line search alpha, max atom move = 1 2.78275e-05 Iterations, force evaluations = 747 1493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66208 | 0.66208 | 0.66208 | 0.0 | 83.73 Neigh | 0.034891 | 0.034891 | 0.034891 | 0.0 | 4.41 Comm | 0.020504 | 0.020504 | 0.020504 | 0.0 | 2.59 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.10 Other | | 0.07229 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14528 ave 14528 max 14528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14528 Ave neighs/atom = 125.241 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 : 709206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709206 -389.40501 -389.40501 -469.64614 -352.40908 -221.99042 -834.53892 -389.40501 0 709300 -389.41634 -389.41634 -50.263965 -213.31153 56.816514 5.7031178 -389.41634 0 709400 -389.41673 -389.41673 -0.38981386 0.054800414 -0.6865154 -0.53772658 -389.41673 0 709500 -389.41673 -389.41673 -0.56876884 0.67993796 -0.68177121 -1.7044733 -389.41673 0 709600 -389.41673 -389.41673 -0.015025197 0.0037404677 -0.01334759 -0.035468468 -389.41673 0 709700 -389.41673 -389.41673 -0.089885589 -0.092391804 -0.065639933 -0.11162503 -389.41673 0 709800 -389.41673 -389.41673 -0.0016715541 -0.0051696353 -0.00092049379 0.0010754668 -389.41673 0 709900 -389.41673 -389.41673 -0.003897993 -0.0035736081 -0.0095911697 0.0014707988 -389.41673 0 710000 -389.41673 -389.41673 -2.655545e-06 -0.00045937316 0.00017974158 0.00027166494 -389.41673 0 710038 -389.41673 -389.41673 -1.0577632e-06 0.00016276687 7.8993803e-06 -0.00017383954 -389.41673 0 Loop time of 1.21092 on 1 procs for 832 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 = -389.405006029 -389.416730403 -389.416730403 Force two-norm initial, final = 1.14361 2.9268e-07 Force max component initial, final = 1.00829 2.10101e-07 Final line search alpha, max atom move = 1 2.10101e-07 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94945 | 0.94945 | 0.94945 | 0.0 | 78.41 Neigh | 0.079983 | 0.079983 | 0.079983 | 0.0 | 6.61 Comm | 0.021544 | 0.021544 | 0.021544 | 0.0 | 1.78 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.07 Other | | 0.159 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 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 : 710038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710038 -389.45795 -389.45795 -510.51847 -429.00483 -269.32212 -833.22846 -389.45795 0 710100 -389.46709 -389.46709 -98.065812 -123.36264 -83.922064 -86.91273 -389.46709 0 710200 -389.46761 -389.46761 -0.16186203 -1.6584994 0.80031964 0.37259365 -389.46761 0 710300 -389.46762 -389.46762 -0.3419666 -0.44886565 -0.36353089 -0.21350324 -389.46762 0 710400 -389.46762 -389.46762 -0.34036803 -0.67069359 -0.79358861 0.4431781 -389.46762 0 710500 -389.46762 -389.46762 0.1460932 0.27271288 -0.069783883 0.2353506 -389.46762 0 710600 -389.46762 -389.46762 0.2378737 0.22059336 0.32725485 0.16577288 -389.46762 0 710700 -389.46762 -389.46762 0.06023635 0.10665866 -0.0020583299 0.076108716 -389.46762 0 710800 -389.46762 -389.46762 -0.029124576 -0.032224433 -0.022783716 -0.03236558 -389.46762 0 710879 -389.46762 -389.46762 -0.0010155011 0.0040676571 0.0098041695 -0.01691833 -389.46762 0 Loop time of 1.12749 on 1 procs for 841 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.457953797 -389.467623843 -389.467623843 Force two-norm initial, final = 1.19733 2.41711e-05 Force max component initial, final = 1.00555 2.04183e-05 Final line search alpha, max atom move = 1 2.04183e-05 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89204 | 0.89204 | 0.89204 | 0.0 | 79.12 Neigh | 0.08882 | 0.08882 | 0.08882 | 0.0 | 7.88 Comm | 0.04488 | 0.04488 | 0.04488 | 0.0 | 3.98 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.07 Other | | 0.1008 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 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 : 710879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710879 -389.52061 -389.52061 -387.54369 -292.20063 -192.78946 -677.64097 -389.52061 0 710900 -389.5256 -389.5256 65.619537 80.431455 87.694085 28.733071 -389.5256 0 711000 -389.52663 -389.52663 -12.247532 -11.355088 -13.204842 -12.182666 -389.52663 0 711100 -389.52669 -389.52669 -0.20139322 -0.60775468 0.19688177 -0.19330674 -389.52669 0 711200 -389.52669 -389.52669 0.022415111 0.021842106 0.0091075262 0.0362957 -389.52669 0 711300 -389.52669 -389.52669 -0.0090807973 -0.0070066979 -0.010273922 -0.0099617718 -389.52669 0 711400 -389.52669 -389.52669 1.0823085e-05 -0.00019486088 0.00022917448 -1.8443472e-06 -389.52669 0 711500 -389.52669 -389.52669 2.9539624e-06 3.6884354e-06 3.1319069e-06 2.0415449e-06 -389.52669 0 711600 -389.52669 -389.52669 1.5142423e-09 1.6199505e-09 2.250048e-09 6.7272825e-10 -389.52669 0 711642 -389.52669 -389.52669 1.8302853e-09 5.0541314e-09 3.6735332e-09 -3.2368087e-09 -389.52669 0 Loop time of 0.758659 on 1 procs for 763 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.520607638 -389.526694254 -389.526694254 Force two-norm initial, final = 0.940497 8.68361e-12 Force max component initial, final = 0.817027 6.08992e-12 Final line search alpha, max atom move = 1 6.08992e-12 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64095 | 0.64095 | 0.64095 | 0.0 | 84.48 Neigh | 0.03682 | 0.03682 | 0.03682 | 0.0 | 4.85 Comm | 0.020221 | 0.020221 | 0.020221 | 0.0 | 2.67 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.11 Other | | 0.05971 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 99 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 : 711642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711642 -389.57762 -389.57762 -273.6609 -187.75459 -114.8644 -518.36371 -389.57762 0 711700 -389.58104 -389.58104 -39.396605 -42.705474 -50.028178 -25.456163 -389.58104 0 711800 -389.58117 -389.58117 0.25093785 0.41629196 -0.49910195 0.83562354 -389.58117 0 711900 -389.58118 -389.58118 0.11599565 0.048684758 0.16731806 0.13198414 -389.58118 0 712000 -389.58118 -389.58118 -0.0025723452 -0.0028543509 -0.003407637 -0.0014550478 -389.58118 0 712100 -389.58118 -389.58118 -2.6550977e-07 -1.6852477e-07 -2.8773805e-07 -3.402665e-07 -389.58118 0 712200 -389.58118 -389.58118 -3.1233057e-08 -2.2529747e-07 8.7657292e-08 4.3941011e-08 -389.58118 0 712211 -389.58118 -389.58118 1.5548613e-07 2.1276831e-07 1.4358812e-07 1.1010195e-07 -389.58118 0 Loop time of 0.883846 on 1 procs for 569 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 = -389.577621233 -389.581177152 -389.581177152 Force two-norm initial, final = 0.696897 3.38076e-10 Force max component initial, final = 0.624611 2.56265e-10 Final line search alpha, max atom move = 1 2.56265e-10 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71498 | 0.71498 | 0.71498 | 0.0 | 80.89 Neigh | 0.052966 | 0.052966 | 0.052966 | 0.0 | 5.99 Comm | 0.040155 | 0.040155 | 0.040155 | 0.0 | 4.54 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.08 Other | | 0.07492 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 712211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712211 -389.62067 -389.62067 -177.58805 -125.83447 -53.206797 -353.72289 -389.62067 0 712300 -389.62233 -389.62233 -22.649105 -21.116651 -24.088811 -22.741854 -389.62233 0 712400 -389.62234 -389.62234 -0.78202713 -0.24282023 -1.0772154 -1.0260457 -389.62234 0 712500 -389.62234 -389.62234 -0.28366296 -0.41904169 -0.46294559 0.030998391 -389.62234 0 712600 -389.62234 -389.62234 -0.42122346 -0.30070861 -0.33047164 -0.63249012 -389.62234 0 712700 -389.62234 -389.62234 0.0032459105 0.031596392 -0.030936678 0.0090780177 -389.62234 0 712754 -389.62234 -389.62234 0.002022245 0.022130883 -0.0044582972 -0.011605851 -389.62234 0 Loop time of 0.774052 on 1 procs for 543 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.620672001 -389.622343868 -389.622343868 Force two-norm initial, final = 0.470231 3.40195e-05 Force max component initial, final = 0.426058 2.66495e-05 Final line search alpha, max atom move = 1 2.66495e-05 Iterations, force evaluations = 543 1085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62695 | 0.62695 | 0.62695 | 0.0 | 81.00 Neigh | 0.050907 | 0.050907 | 0.050907 | 0.0 | 6.58 Comm | 0.013475 | 0.013475 | 0.013475 | 0.0 | 1.74 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.07 Other | | 0.0821 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 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 : 712754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712754 -389.64499 -389.64499 -92.937709 -85.264873 -5.1767647 -188.37149 -389.64499 0 712800 -389.64544 -389.64544 2.0976878 -1.9440075 5.8685355 2.3685353 -389.64544 0 712900 -389.64547 -389.64547 0.20464953 0.16462543 0.27462257 0.17470059 -389.64547 0 713000 -389.64547 -389.64547 0.00073055125 4.6948492e-05 -0.0020092649 0.0041539701 -389.64547 0 713100 -389.64547 -389.64547 -0.0013649582 -0.0012954577 -0.001164853 -0.0016345639 -389.64547 0 713123 -389.64547 -389.64547 -0.00093257551 -0.00089021578 -0.0008825765 -0.0010249342 -389.64547 0 Loop time of 0.501555 on 1 procs for 369 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.64499242 -389.645469321 -389.645469321 Force two-norm initial, final = 0.256339 3.18658e-06 Force max component initial, final = 0.226839 1.23432e-06 Final line search alpha, max atom move = 1 1.23432e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43447 | 0.43447 | 0.43447 | 0.0 | 86.63 Neigh | 0.027994 | 0.027994 | 0.027994 | 0.0 | 5.58 Comm | 0.0097575 | 0.0097575 | 0.0097575 | 0.0 | 1.95 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.08 Other | | 0.02887 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713123 -389.64958 -389.64958 -16.414328 -47.739359 31.322585 -32.826211 -389.64958 0 713200 -389.6496 -389.6496 0.058789031 0.5626695 0.10514353 -0.49144593 -389.6496 0 713300 -389.6496 -389.6496 -0.020736446 -0.019713048 -0.023212239 -0.01928405 -389.6496 0 713352 -389.6496 -389.6496 -4.5672002e-05 -0.0040697002 0.00073857674 0.0031941075 -389.6496 0 Loop time of 0.151954 on 1 procs for 229 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 = -389.649580202 -389.649597617 -389.649597617 Force two-norm initial, final = 0.0800069 6.89094e-06 Force max component initial, final = 0.0574812 4.90037e-06 Final line search alpha, max atom move = 1 4.90037e-06 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12666 | 0.12666 | 0.12666 | 0.0 | 83.36 Neigh | 0.0032649 | 0.0032649 | 0.0032649 | 0.0 | 2.15 Comm | 0.0052044 | 0.0052044 | 0.0052044 | 0.0 | 3.43 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.13 Other | | 0.01659 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 713352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713352 -389.63679 -389.63679 53.316925 1.1035106 57.371366 101.4759 -389.63679 0 713400 -389.63692 -389.63692 -0.54322179 -0.028729492 -1.1241997 -0.47673615 -389.63692 0 713500 -389.63692 -389.63692 -0.11774062 -0.085746872 -0.17036836 -0.097106636 -389.63692 0 713600 -389.63692 -389.63692 0.051653676 0.048454898 0.045383345 0.061122783 -389.63692 0 713658 -389.63692 -389.63692 -0.00017247608 -0.00048108422 -0.00056993021 0.0005335862 -389.63692 0 Loop time of 0.209982 on 1 procs for 306 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 = -389.636790962 -389.636924853 -389.636924853 Force two-norm initial, final = 0.144082 1.39824e-06 Force max component initial, final = 0.122181 6.86247e-07 Final line search alpha, max atom move = 1 6.86247e-07 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17203 | 0.17203 | 0.17203 | 0.0 | 81.93 Neigh | 0.007442 | 0.007442 | 0.007442 | 0.0 | 3.54 Comm | 0.0073476 | 0.0073476 | 0.0073476 | 0.0 | 3.50 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.03 Modify | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.13 Other | | 0.02282 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 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 : 713658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713658 -389.61131 -389.61131 119.96039 75.776317 74.918885 209.18595 -389.61131 0 713700 -389.61183 -389.61183 15.595088 12.796369 24.89817 9.0907239 -389.61183 0 713800 -389.61185 -389.61185 -0.052366588 -0.098273781 -0.29830958 0.23948359 -389.61185 0 713900 -389.61185 -389.61185 0.010581439 0.034275156 -0.082598433 0.080067592 -389.61185 0 714000 -389.61185 -389.61185 -0.016913505 0.0020854625 -0.058263265 0.0054372885 -389.61185 0 714100 -389.61185 -389.61185 -0.00018795655 -0.0012409933 -0.0021991292 0.0028762528 -389.61185 0 714200 -389.61185 -389.61185 -0.0024432993 0.0043760365 -0.0051119041 -0.0065940303 -389.61185 0 714300 -389.61185 -389.61185 -0.00017095978 -0.00015033025 0.0003644779 -0.00072702698 -389.61185 0 714360 -389.61185 -389.61185 -0.00013201991 1.9530085e-05 -6.3479568e-05 -0.00035211025 -389.61185 0 Loop time of 0.49972 on 1 procs for 702 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.611305328 -389.611854297 -389.611854297 Force two-norm initial, final = 0.290244 8.30871e-07 Force max component initial, final = 0.251885 4.23969e-07 Final line search alpha, max atom move = 1 4.23969e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40754 | 0.40754 | 0.40754 | 0.0 | 81.55 Neigh | 0.029942 | 0.029942 | 0.029942 | 0.0 | 5.99 Comm | 0.015248 | 0.015248 | 0.015248 | 0.0 | 3.05 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.12 Other | | 0.04625 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 46 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 : 714360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714360 -389.57922 -389.57922 192.72178 196.20159 87.51208 294.45166 -389.57922 0 714400 -389.58025 -389.58025 -36.725056 -34.938824 -29.471576 -45.764769 -389.58025 0 714500 -389.5803 -389.5803 -0.067409735 -0.024361984 -0.17461188 -0.0032553374 -389.5803 0 714600 -389.5803 -389.5803 0.015354566 -0.68210774 -0.018263381 0.74643482 -389.5803 0 714700 -389.5803 -389.5803 -1.8314453e-05 9.7230026e-05 -2.1704204e-05 -0.00013046918 -389.5803 0 714780 -389.5803 -389.5803 3.4345364e-09 2.4896256e-07 -2.7118811e-07 3.2529155e-08 -389.5803 0 Loop time of 0.283433 on 1 procs for 420 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.579221564 -389.580300644 -389.580300644 Force two-norm initial, final = 0.448103 9.89839e-10 Force max component initial, final = 0.35461 3.26724e-10 Final line search alpha, max atom move = 0.5 1.63362e-10 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22434 | 0.22434 | 0.22434 | 0.0 | 79.15 Neigh | 0.020681 | 0.020681 | 0.020681 | 0.0 | 7.30 Comm | 0.0099702 | 0.0099702 | 0.0099702 | 0.0 | 3.52 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.13 Other | | 0.028 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 714780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714780 -389.54791 -389.54791 283.51036 383.53479 99.113555 367.88273 -389.54791 0 714800 -389.54935 -389.54935 23.408357 3.9932363 53.732441 12.499394 -389.54935 0 714900 -389.54965 -389.54965 -0.027010635 0.26232585 -0.32322415 -0.020133604 -389.54965 0 715000 -389.54965 -389.54965 -0.14760055 0.11265019 -0.16507372 -0.39037813 -389.54965 0 715100 -389.54965 -389.54965 0.053344241 -0.081784435 0.066766697 0.17505046 -389.54965 0 715200 -389.54965 -389.54965 0.050647762 0.047081545 0.047142487 0.057719253 -389.54965 0 715300 -389.54965 -389.54965 -0.00026294532 -0.00021908308 -0.00030748869 -0.00026226419 -389.54965 0 715333 -389.54965 -389.54965 0.00040428783 0.00058153019 0.0002358367 0.00039549662 -389.54965 0 Loop time of 0.752622 on 1 procs for 553 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 = -389.547911136 -389.549652486 -389.549652486 Force two-norm initial, final = 0.660194 1.00076e-06 Force max component initial, final = 0.462015 7.00527e-07 Final line search alpha, max atom move = 1 7.00527e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64699 | 0.64699 | 0.64699 | 0.0 | 85.97 Neigh | 0.025258 | 0.025258 | 0.025258 | 0.0 | 3.36 Comm | 0.026295 | 0.026295 | 0.026295 | 0.0 | 3.49 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.01 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.07 Other | | 0.05344 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 715333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715333 -389.52584 -389.52584 373.11241 587.30049 106.70471 425.33203 -389.52584 0 715400 -389.52822 -389.52822 -1.3787463 -22.289303 0.46873573 17.684329 -389.52822 0 715500 -389.52828 -389.52828 -0.16639357 -0.18075602 -0.36702179 0.0485971 -389.52828 0 715600 -389.52829 -389.52829 0.92860414 0.45490049 0.90572117 1.4251908 -389.52829 0 715700 -389.52829 -389.52829 0.4233193 0.60538928 0.56521506 0.099353546 -389.52829 0 715800 -389.52829 -389.52829 -0.07021365 -0.087116983 -0.053047007 -0.070476961 -389.52829 0 715900 -389.52829 -389.52829 -0.041283851 -0.049486092 -0.040742075 -0.033623387 -389.52829 0 715962 -389.52829 -389.52829 -0.0037153478 -0.0079909021 0.0097834283 -0.01293857 -389.52829 0 Loop time of 0.554538 on 1 procs for 629 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 = -389.525840834 -389.528286212 -389.528286212 Force two-norm initial, final = 0.891203 2.61804e-05 Force max component initial, final = 0.707763 1.55966e-05 Final line search alpha, max atom move = 1 1.55966e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4273 | 0.4273 | 0.4273 | 0.0 | 77.05 Neigh | 0.065754 | 0.065754 | 0.065754 | 0.0 | 11.86 Comm | 0.015232 | 0.015232 | 0.015232 | 0.0 | 2.75 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.10 Other | | 0.04553 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 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 : 715962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715962 -389.51635 -389.51635 290.20598 412.38613 77.678943 380.55286 -389.51635 0 716000 -389.51777 -389.51777 16.76579 55.81074 -16.943383 11.430013 -389.51777 0 716100 -389.518 -389.518 0.44451051 0.61680283 0.73119745 -0.014468757 -389.518 0 716200 -389.518 -389.518 0.54104153 0.79387371 0.54100624 0.28824463 -389.518 0 716300 -389.518 -389.518 -0.13735684 -0.12899087 -0.17315717 -0.1099225 -389.518 0 716400 -389.518 -389.518 0.0016757744 0.0032782889 -0.0025116176 0.004260652 -389.518 0 716442 -389.518 -389.518 0.0012041998 0.0013721989 0.00097540964 0.0012649908 -389.518 0 Loop time of 0.410254 on 1 procs for 480 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.516352877 -389.518003003 -389.518003003 Force two-norm initial, final = 0.688879 2.90715e-06 Force max component initial, final = 0.497253 1.6547e-06 Final line search alpha, max atom move = 1 1.6547e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33541 | 0.33541 | 0.33541 | 0.0 | 81.76 Neigh | 0.018214 | 0.018214 | 0.018214 | 0.0 | 4.44 Comm | 0.013889 | 0.013889 | 0.013889 | 0.0 | 3.39 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.13 Other | | 0.04208 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14615 ave 14615 max 14615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14615 Ave neighs/atom = 125.991 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 : 716442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716442 -389.50644 -389.50644 116.16337 15.735635 35.286859 297.46761 -389.50644 0 716500 -389.50717 -389.50717 8.3720613 2.6484293 16.200804 6.2669503 -389.50717 0 716600 -389.50723 -389.50723 0.31652144 0.14979603 0.33274822 0.46702008 -389.50723 0 716700 -389.50723 -389.50723 0.77433532 0.91606753 -0.20909777 1.6160362 -389.50723 0 716800 -389.50723 -389.50723 0.022541441 0.026152649 0.0043840008 0.037087673 -389.50723 0 716900 -389.50723 -389.50723 0.015342485 0.055499917 0.01038635 -0.019858812 -389.50723 0 717000 -389.50723 -389.50723 -6.1521909e-05 0.00031273631 -0.00023022842 -0.00026707362 -389.50723 0 717100 -389.50723 -389.50723 -0.00017700074 -0.00022572311 -0.00015849489 -0.00014678422 -389.50723 0 717200 -389.50723 -389.50723 -3.322054e-08 2.6829109e-07 -1.9991049e-07 -1.6804222e-07 -389.50723 0 717300 -389.50723 -389.50723 -2.2770827e-09 -1.2602465e-09 -4.9375974e-09 -6.3340413e-10 -389.50723 0 717347 -389.50723 -389.50723 -8.8753208e-09 -9.1642664e-09 -1.2746156e-08 -4.7155399e-09 -389.50723 0 Loop time of 1.13413 on 1 procs for 905 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.506435396 -389.507229122 -389.507229122 Force two-norm initial, final = 0.364822 2.04357e-11 Force max component initial, final = 0.358841 1.53815e-11 Final line search alpha, max atom move = 1 1.53815e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9181 | 0.9181 | 0.9181 | 0.0 | 80.95 Neigh | 0.080195 | 0.080195 | 0.080195 | 0.0 | 7.07 Comm | 0.036393 | 0.036393 | 0.036393 | 0.0 | 3.21 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.08 Other | | 0.09837 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 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 : 717347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717347 -389.49161 -389.49161 126.22688 10.383099 32.7446 335.55294 -389.49161 0 717400 -389.49263 -389.49263 -4.529304 -3.0253717 -2.8098913 -7.752649 -389.49263 0 717500 -389.4927 -389.4927 0.15466472 -0.34577418 -0.12591749 0.93568582 -389.4927 0 717600 -389.4927 -389.4927 0.12661303 0.15100833 0.14829123 0.080539545 -389.4927 0 717700 -389.4927 -389.4927 0.022216596 0.034374549 0.015131766 0.017143474 -389.4927 0 717800 -389.4927 -389.4927 -0.34474182 -0.25338716 -0.40288161 -0.3779567 -389.4927 0 717900 -389.4927 -389.4927 -0.067710717 -0.00079017651 -0.10641511 -0.095926864 -389.4927 0 718000 -389.4927 -389.4927 -0.010480925 -0.012756107 -0.006497447 -0.012189222 -389.4927 0 718027 -389.4927 -389.4927 0.0020356499 -0.00077490222 0.0032299368 0.0036519152 -389.4927 0 Loop time of 0.544547 on 1 procs for 680 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 = -389.491605018 -389.492696223 -389.492696223 Force two-norm initial, final = 0.409359 1.23663e-05 Force max component initial, final = 0.404874 4.4048e-06 Final line search alpha, max atom move = 1 4.4048e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44032 | 0.44032 | 0.44032 | 0.0 | 80.86 Neigh | 0.033613 | 0.033613 | 0.033613 | 0.0 | 6.17 Comm | 0.018026 | 0.018026 | 0.018026 | 0.0 | 3.31 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.12 Other | | 0.05178 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14617 ave 14617 max 14617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14617 Ave neighs/atom = 126.009 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 : 718027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718027 -389.47482 -389.47482 158.17885 28.950923 36.119463 409.46615 -389.47482 0 718100 -389.47656 -389.47656 -0.47094111 7.8918932 -3.4491312 -5.8555853 -389.47656 0 718200 -389.47696 -389.47696 -15.730515 -15.30836 -16.272252 -15.610935 -389.47696 0 718300 -389.47699 -389.47699 0.23399949 0.17785916 0.2253482 0.2987911 -389.47699 0 718400 -389.47699 -389.47699 -1.3502835 -0.91606383 -1.8541173 -1.2806694 -389.47699 0 718500 -389.47699 -389.47699 -0.044874275 -0.048191612 -0.024483898 -0.061947316 -389.47699 0 718600 -389.47699 -389.47699 -0.011923811 0.019275664 -0.036706937 -0.018340158 -389.47699 0 718700 -389.47699 -389.47699 -0.0034459471 -0.0033179988 -0.0019969475 -0.0050228951 -389.47699 0 718800 -389.47699 -389.47699 1.294125e-05 1.4588506e-05 1.269137e-05 1.1543875e-05 -389.47699 0 718900 -389.47699 -389.47699 7.2169695e-08 7.9371934e-08 7.537825e-08 6.17589e-08 -389.47699 0 718978 -389.47699 -389.47699 -6.1113818e-09 -6.2283608e-09 -7.8784342e-09 -4.2273503e-09 -389.47699 0 Loop time of 0.764479 on 1 procs for 951 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 = -389.474822265 -389.476986149 -389.476986149 Force two-norm initial, final = 0.499762 1.60952e-11 Force max component initial, final = 0.494203 9.51743e-12 Final line search alpha, max atom move = 1 9.51743e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59439 | 0.59439 | 0.59439 | 0.0 | 77.75 Neigh | 0.057289 | 0.057289 | 0.057289 | 0.0 | 7.49 Comm | 0.026752 | 0.026752 | 0.026752 | 0.0 | 3.50 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.12 Other | | 0.08493 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14573 ave 14573 max 14573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14573 Ave neighs/atom = 125.629 Neighbor list builds = 170 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718978 -389.46088 -389.46088 200.58486 50.616059 44.312237 506.82627 -389.46088 0 719000 -389.4627 -389.4627 1.6187977 -31.503132 67.98483 -31.625305 -389.4627 0 719100 -389.46516 -389.46516 -55.705798 -30.881477 -71.562007 -64.673911 -389.46516 0 719200 -389.46568 -389.46568 -0.20353682 0.18274727 -0.67335051 -0.12000724 -389.46568 0 719300 -389.46568 -389.46568 0.2389825 0.58463252 -0.18468511 0.31700009 -389.46568 0 719400 -389.46568 -389.46568 -0.41978984 -0.39759562 -0.55467081 -0.30710308 -389.46568 0 719500 -389.46568 -389.46568 -0.012113862 -0.015986272 -0.015620736 -0.0047345781 -389.46568 0 719600 -389.46568 -389.46568 -0.0065459217 0.0048821542 -0.0022681816 -0.022251738 -389.46568 0 719634 -389.46568 -389.46568 -0.012213591 -0.022485627 -0.018758432 0.004603285 -389.46568 0 Loop time of 0.492749 on 1 procs for 656 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 = -389.46087931 -389.465683061 -389.465683061 Force two-norm initial, final = 0.620178 4.06584e-05 Force max component initial, final = 0.612045 2.71886e-05 Final line search alpha, max atom move = 1 2.71886e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37784 | 0.37784 | 0.37784 | 0.0 | 76.68 Neigh | 0.044906 | 0.044906 | 0.044906 | 0.0 | 9.11 Comm | 0.018337 | 0.018337 | 0.018337 | 0.0 | 3.72 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.03 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.13 Other | | 0.05088 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14557 ave 14557 max 14557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14557 Ave neighs/atom = 125.491 Neighbor list builds = 118 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 : 719634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719634 -389.45587 -389.45587 32.080145 -135.93098 14.214762 217.95665 -389.45587 0 719700 -389.45621 -389.45621 -11.79348 -14.105699 -5.5616794 -15.71306 -389.45621 0 719800 -389.45623 -389.45623 -1.941388 -2.1030339 -2.6255307 -1.0955992 -389.45623 0 719900 -389.45624 -389.45624 -3.4158328 -2.3674971 -5.3623423 -2.5176591 -389.45624 0 720000 -389.45624 -389.45624 -1.9362521 -1.7282826 -3.0344335 -1.0460401 -389.45624 0 720100 -389.45625 -389.45625 0.37056684 0.50457051 0.33806937 0.26906066 -389.45625 0 720200 -389.45625 -389.45625 0.018183114 -0.36010225 0.26926364 0.14538795 -389.45625 0 720300 -389.45625 -389.45625 0.41941405 0.54393404 0.28655357 0.42775454 -389.45625 0 720400 -389.45625 -389.45625 -0.021426451 0.064999555 -0.045407191 -0.083871716 -389.45625 0 720442 -389.45625 -389.45625 -0.0023167705 0.003748627 -0.00049638717 -0.010202551 -389.45625 0 Loop time of 0.643711 on 1 procs for 808 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.455867748 -389.456247542 -389.456247542 Force two-norm initial, final = 0.312194 1.69949e-05 Force max component initial, final = 0.26345 1.23283e-05 Final line search alpha, max atom move = 1 1.23283e-05 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50254 | 0.50254 | 0.50254 | 0.0 | 78.07 Neigh | 0.022321 | 0.022321 | 0.022321 | 0.0 | 3.47 Comm | 0.035832 | 0.035832 | 0.035832 | 0.0 | 5.57 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.12 Other | | 0.08206 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14549 ave 14549 max 14549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14549 Ave neighs/atom = 125.422 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 : 720442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720442 -389.45076 -389.45076 -252.32405 -547.77003 -40.638328 -168.5638 -389.45076 0 720500 -389.45181 -389.45181 5.3800628 10.761542 -8.4471734 13.82582 -389.45181 0 720600 -389.45182 -389.45182 -0.29642365 -0.47649528 -0.50074708 0.087971421 -389.45182 0 720700 -389.45182 -389.45182 -0.21244492 -0.18123691 -0.13960683 -0.31649102 -389.45182 0 720800 -389.45182 -389.45182 -0.0025126545 0.0058937151 -0.020845847 0.0074141687 -389.45182 0 720900 -389.45182 -389.45182 -0.034377485 -0.033324585 -0.039125427 -0.030682444 -389.45182 0 721000 -389.45182 -389.45182 -4.8383612e-05 -0.00023123053 8.506771e-05 1.011981e-06 -389.45182 0 721100 -389.45182 -389.45182 -3.085405e-06 -9.2181944e-06 1.2558478e-05 -1.2596498e-05 -389.45182 0 721200 -389.45182 -389.45182 1.3554171e-07 5.8770012e-07 -3.5684945e-08 -1.4539005e-07 -389.45182 0 721278 -389.45182 -389.45182 -4.974104e-09 -7.4182198e-09 -1.2800484e-09 -6.2240439e-09 -389.45182 0 Loop time of 0.617654 on 1 procs for 836 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.450761318 -389.451823622 -389.451823622 Force two-norm initial, final = 0.698122 1.42358e-11 Force max component initial, final = 0.66218 8.97006e-12 Final line search alpha, max atom move = 1 8.97006e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52288 | 0.52288 | 0.52288 | 0.0 | 84.66 Neigh | 0.01312 | 0.01312 | 0.01312 | 0.0 | 2.12 Comm | 0.019107 | 0.019107 | 0.019107 | 0.0 | 3.09 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.13 Other | | 0.06161 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14549 ave 14549 max 14549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14549 Ave neighs/atom = 125.422 Neighbor list builds = 38 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 : 721278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721278 -389.45638 -389.45638 -262.90891 -516.40784 -43.031955 -229.28694 -389.45638 0 721300 -389.45751 -389.45751 -6.663312 -9.2046108 -5.1651689 -5.6201563 -389.45751 0 721400 -389.45762 -389.45762 3.5378739 4.0359987 3.5817835 2.9958395 -389.45762 0 721500 -389.45762 -389.45762 0.14758568 0.57804073 0.12728085 -0.26256454 -389.45762 0 721600 -389.45762 -389.45762 0.03943863 -0.0066261519 0.041547055 0.083394988 -389.45762 0 721700 -389.45762 -389.45762 0.037568344 0.2388571 -0.26772865 0.14157659 -389.45762 0 721800 -389.45762 -389.45762 0.0085111726 -0.11267828 0.013234631 0.12497717 -389.45762 0 721900 -389.45762 -389.45762 -0.0007851454 -0.017117329 -0.038426608 0.053188501 -389.45762 0 721999 -389.45762 -389.45762 -0.001483271 -0.0073441071 0.0022647574 0.00062953665 -389.45762 0 Loop time of 0.667537 on 1 procs for 721 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 = -389.456379252 -389.457623016 -389.457623016 Force two-norm initial, final = 0.689089 1.16385e-05 Force max component initial, final = 0.624014 8.87611e-06 Final line search alpha, max atom move = 1 8.87611e-06 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51113 | 0.51113 | 0.51113 | 0.0 | 76.57 Neigh | 0.011939 | 0.011939 | 0.011939 | 0.0 | 1.79 Comm | 0.029054 | 0.029054 | 0.029054 | 0.0 | 4.35 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.11 Other | | 0.1145 | | | 17.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14549 ave 14549 max 14549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14549 Ave neighs/atom = 125.422 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721999 -389.46762 -389.46762 -174.35042 -318.21668 -23.249237 -181.58535 -389.46762 0 722000 -389.46767 -389.46767 51.361039 -43.818945 156.00343 41.898627 -389.46767 0 722100 -389.46829 -389.46829 1.0573503 1.0846488 1.0961115 0.9912906 -389.46829 0 722200 -389.4683 -389.4683 0.073138482 0.79431381 -0.33590999 -0.23898837 -389.4683 0 722300 -389.4683 -389.4683 0.044523421 0.055382752 0.042392048 0.035795463 -389.4683 0 722400 -389.4683 -389.4683 -0.0066447586 -0.029757797 -0.025357194 0.035180715 -389.4683 0 722444 -389.4683 -389.4683 0.026237327 0.021428284 0.030822306 0.026461392 -389.4683 0 Loop time of 0.316536 on 1 procs for 445 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 = -389.467624469 -389.468296649 -389.468296649 Force two-norm initial, final = 0.447346 5.55693e-05 Force max component initial, final = 0.384369 3.7213e-05 Final line search alpha, max atom move = 1 3.7213e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2562 | 0.2562 | 0.2562 | 0.0 | 80.94 Neigh | 0.013823 | 0.013823 | 0.013823 | 0.0 | 4.37 Comm | 0.011377 | 0.011377 | 0.011377 | 0.0 | 3.59 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.03 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.14 Other | | 0.03462 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14549 ave 14549 max 14549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14549 Ave neighs/atom = 125.422 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 : 722444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722444 -389.4775 -389.4775 -95.707195 -169.451 -2.1426495 -115.52794 -389.4775 0 722500 -389.47776 -389.47776 -3.6016566 1.6570577 -9.0094 -3.4526274 -389.47776 0 722600 -389.47776 -389.47776 -0.0084412126 -0.0062714358 0.0025055491 -0.021557751 -389.47776 0 722700 -389.47776 -389.47776 -0.0067840089 -0.015086097 -0.0037862481 -0.0014796815 -389.47776 0 722800 -389.47776 -389.47776 0.0012183374 -0.0010834225 -0.0076267264 0.012365161 -389.47776 0 722900 -389.47776 -389.47776 3.308262e-05 0.00061927274 -0.00029606443 -0.00022396045 -389.47776 0 722934 -389.47776 -389.47776 5.1217642e-06 -3.8461159e-06 1.4018154e-05 5.1932541e-06 -389.47776 0 Loop time of 0.442609 on 1 procs for 490 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 = -389.477502061 -389.477762796 -389.477762796 Force two-norm initial, final = 0.250511 2.91778e-08 Force max component initial, final = 0.204624 1.69235e-08 Final line search alpha, max atom move = 1 1.69235e-08 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36594 | 0.36594 | 0.36594 | 0.0 | 82.68 Neigh | 0.0033762 | 0.0033762 | 0.0033762 | 0.0 | 0.76 Comm | 0.011395 | 0.011395 | 0.011395 | 0.0 | 2.57 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.11 Other | | 0.06131 | | | 13.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14581 ave 14581 max 14581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14581 Ave neighs/atom = 125.698 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 : 722934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722934 -389.48183 -389.48183 -32.481245 -73.215348 19.66314 -43.891528 -389.48183 0 723000 -389.48187 -389.48187 0.27107258 0.28102042 0.14302088 0.38917644 -389.48187 0 723100 -389.48187 -389.48187 -0.10701092 -0.21002353 -0.16911373 0.058104493 -389.48187 0 723200 -389.48187 -389.48187 -0.047410294 -0.073765355 -0.086063457 0.017597932 -389.48187 0 723300 -389.48187 -389.48187 -0.038055539 -0.038315149 -0.037977555 -0.037873914 -389.48187 0 723323 -389.48187 -389.48187 0.00016169027 -0.0016033284 0.0022012979 -0.00011289867 -389.48187 0 Loop time of 0.270109 on 1 procs for 389 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 = -389.481827124 -389.481866707 -389.481866707 Force two-norm initial, final = 0.106739 9.62376e-06 Force max component initial, final = 0.0884 2.65752e-06 Final line search alpha, max atom move = 1 2.65752e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22359 | 0.22359 | 0.22359 | 0.0 | 82.78 Neigh | 0.006124 | 0.006124 | 0.006124 | 0.0 | 2.27 Comm | 0.0094135 | 0.0094135 | 0.0094135 | 0.0 | 3.49 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.03 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.14 Other | | 0.03052 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14597 ave 14597 max 14597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14597 Ave neighs/atom = 125.836 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 : 723323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723323 -389.47817 -389.47817 26.26919 -4.9498194 45.601693 38.155695 -389.47817 0 723400 -389.4782 -389.4782 -0.49967316 -0.67899924 -0.42304066 -0.39697958 -389.4782 0 723500 -389.4782 -389.4782 0.018189952 0.016125101 0.018458909 0.019985846 -389.4782 0 723519 -389.4782 -389.4782 0.018687829 0.021345603 0.010971919 0.023745966 -389.4782 0 Loop time of 0.131969 on 1 procs for 196 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 = -389.478169537 -389.478197368 -389.478197368 Force two-norm initial, final = 0.0731182 4.08926e-05 Force max component initial, final = 0.0550567 2.86695e-05 Final line search alpha, max atom move = 1 2.86695e-05 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11001 | 0.11001 | 0.11001 | 0.0 | 83.36 Neigh | 0.0023592 | 0.0023592 | 0.0023592 | 0.0 | 1.79 Comm | 0.0045924 | 0.0045924 | 0.0045924 | 0.0 | 3.48 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.05 Modify | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.13 Other | | 0.01477 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14573 ave 14573 max 14573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14573 Ave neighs/atom = 125.629 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 : 723519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723519 -389.46576 -389.46576 88.789017 54.860183 79.226456 132.28041 -389.46576 0 723600 -389.46607 -389.46607 0.23287611 0.99833005 -2.2206221 1.9209204 -389.46607 0 723700 -389.46608 -389.46608 -0.095787267 -0.065123995 -0.113963 -0.10827481 -389.46608 0 723800 -389.46608 -389.46608 -0.063155935 -0.12205567 -0.027605077 -0.03980706 -389.46608 0 723900 -389.46608 -389.46608 0.0057290936 0.044514267 -0.085689699 0.058362713 -389.46608 0 724000 -389.46608 -389.46608 -0.0022547626 -0.00263156 -0.0021686916 -0.0019640361 -389.46608 0 724100 -389.46608 -389.46608 1.528397e-06 5.941928e-07 1.4714837e-06 2.5195147e-06 -389.46608 0 724123 -389.46608 -389.46608 -6.9856099e-07 -5.5177603e-06 7.2992094e-06 -3.877132e-06 -389.46608 0 Loop time of 0.49073 on 1 procs for 604 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 = -389.465761216 -389.466075645 -389.466075645 Force two-norm initial, final = 0.202319 1.78281e-08 Force max component initial, final = 0.159714 8.81386e-09 Final line search alpha, max atom move = 1 8.81386e-09 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38884 | 0.38884 | 0.38884 | 0.0 | 79.24 Neigh | 0.037513 | 0.037513 | 0.037513 | 0.0 | 7.64 Comm | 0.015837 | 0.015837 | 0.015837 | 0.0 | 3.23 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.12 Other | | 0.04784 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14541 Ave neighs/atom = 125.353 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 : 724123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724123 -389.44587 -389.44587 159.14037 121.63562 124.08852 231.69697 -389.44587 0 724200 -389.44684 -389.44684 -1.0438133 -0.38455525 -1.2979455 -1.4489392 -389.44684 0 724300 -389.44684 -389.44684 -0.76447297 -2.0911031 -0.16068688 -0.041628967 -389.44684 0 724400 -389.44684 -389.44684 -0.049132681 -0.021102873 -0.096238352 -0.030056816 -389.44684 0 724500 -389.44684 -389.44684 0.036754448 0.045952229 0.024573314 0.039737802 -389.44684 0 724600 -389.44684 -389.44684 -7.0538874e-05 -8.9371961e-05 -6.0481294e-05 -6.1763366e-05 -389.44684 0 724633 -389.44684 -389.44684 3.594069e-07 5.7363755e-06 -3.0019099e-06 -1.6562449e-06 -389.44684 0 Loop time of 0.41212 on 1 procs for 510 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 = -389.445868998 -389.446841372 -389.446841372 Force two-norm initial, final = 0.358042 1.50725e-08 Force max component initial, final = 0.279786 6.9287e-09 Final line search alpha, max atom move = 1 6.9287e-09 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3356 | 0.3356 | 0.3356 | 0.0 | 81.43 Neigh | 0.020705 | 0.020705 | 0.020705 | 0.0 | 5.02 Comm | 0.013816 | 0.013816 | 0.013816 | 0.0 | 3.35 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.13 Other | | 0.04134 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14541 Ave neighs/atom = 125.353 Neighbor list builds = 56 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 : 724633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724633 -389.42225 -389.42225 232.30703 206.80264 181.85861 308.25985 -389.42225 0 724700 -389.42416 -389.42416 2.6079415 -1.893653 13.857576 -4.140098 -389.42416 0 724800 -389.4242 -389.4242 -2.1264196 -5.4202572 -0.29962764 -0.6593738 -389.4242 0 724900 -389.4242 -389.4242 -0.86445898 -1.4216881 -0.4986309 -0.67305799 -389.4242 0 725000 -389.4242 -389.4242 0.19904307 0.39003176 0.073915191 0.13318225 -389.4242 0 725100 -389.4242 -389.4242 0.00063532866 0.041472524 0.21491409 -0.25448063 -389.4242 0 725200 -389.4242 -389.4242 0.15796874 0.18951252 0.15408228 0.13031143 -389.4242 0 725300 -389.4242 -389.4242 0.01245527 -0.060576752 0.012386805 0.085555755 -389.4242 0 725400 -389.4242 -389.4242 -1.2456865e-05 0.00028624664 0.0025886299 -0.0029122471 -389.4242 0 725446 -389.4242 -389.4242 0.00032253857 0.00024208147 6.3789733e-05 0.0006617445 -389.4242 0 Loop time of 0.652794 on 1 procs for 813 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 = -389.422252862 -389.424200321 -389.424200321 Force two-norm initial, final = 0.510856 8.96825e-07 Force max component initial, final = 0.372334 7.99394e-07 Final line search alpha, max atom move = 1 7.99394e-07 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52337 | 0.52337 | 0.52337 | 0.0 | 80.17 Neigh | 0.029794 | 0.029794 | 0.029794 | 0.0 | 4.56 Comm | 0.021003 | 0.021003 | 0.021003 | 0.0 | 3.22 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.12 Other | | 0.07766 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14528 ave 14528 max 14528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14528 Ave neighs/atom = 125.241 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 : 725446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725446 -389.40101 -389.40101 304.31996 311.05783 246.58773 355.31431 -389.40101 0 725500 -389.40397 -389.40397 -10.186868 -76.596363 43.528616 2.5071423 -389.40397 0 725600 -389.40407 -389.40407 5.8308378 8.1729676 3.7857687 5.5337772 -389.40407 0 725700 -389.40407 -389.40407 0.31927455 0.4209152 0.1857041 0.35120437 -389.40407 0 725800 -389.40407 -389.40407 -0.16745952 -0.039076315 -0.097253004 -0.36604923 -389.40407 0 725900 -389.40407 -389.40407 -0.00036499715 -0.00036989679 0.00096805289 -0.0016931475 -389.40407 0 725963 -389.40407 -389.40407 -1.4595889e-05 -1.1850321e-05 -7.1613551e-05 3.9676205e-05 -389.40407 0 Loop time of 0.730038 on 1 procs for 517 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 = -389.401010641 -389.404066461 -389.404066461 Force two-norm initial, final = 0.657462 3.63864e-07 Force max component initial, final = 0.429339 9.51565e-08 Final line search alpha, max atom move = 1 9.51565e-08 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59268 | 0.59268 | 0.59268 | 0.0 | 81.18 Neigh | 0.028671 | 0.028671 | 0.028671 | 0.0 | 3.93 Comm | 0.043523 | 0.043523 | 0.043523 | 0.0 | 5.96 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.07 Other | | 0.06452 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14528 ave 14528 max 14528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14528 Ave neighs/atom = 125.241 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 : 725963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725963 -389.38795 -389.38795 319.40816 336.92756 262.50262 358.79431 -389.38795 0 726000 -389.39091 -389.39091 -8.9079903 -16.023716 -15.570099 4.8698438 -389.39091 0 726100 -389.39123 -389.39123 -19.586505 -22.387573 -21.178498 -15.193444 -389.39123 0 726200 -389.39123 -389.39123 -0.7333315 -0.32163885 -1.4017759 -0.47657974 -389.39123 0 726300 -389.39123 -389.39123 -1.237947 -1.8516444 -1.5183717 -0.34382483 -389.39123 0 726400 -389.39124 -389.39124 0.22581123 0.36132134 0.2572398 0.058872564 -389.39124 0 726500 -389.39124 -389.39124 0.13332043 0.19087507 0.064509402 0.14457681 -389.39124 0 726600 -389.39124 -389.39124 0.10299126 0.20434481 0.10113842 0.0034905517 -389.39124 0 726700 -389.39124 -389.39124 -0.078332958 -0.075201558 -0.085643531 -0.074153786 -389.39124 0 726800 -389.39124 -389.39124 0.008367257 0.080929546 -0.019160761 -0.036667014 -389.39124 0 726900 -389.39124 -389.39124 0.044286543 0.053378404 0.017765912 0.061715314 -389.39124 0 727000 -389.39124 -389.39124 -0.00066973724 -0.0099121489 -0.013738724 0.021641661 -389.39124 0 727100 -389.39124 -389.39124 3.8920913e-05 0.00020560097 0.00033395272 -0.00042279095 -389.39124 0 727144 -389.39124 -389.39124 -8.2850001e-06 -1.2033073e-05 -6.7755418e-06 -6.0463859e-06 -389.39124 0 Loop time of 1.08158 on 1 procs for 1181 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 = -389.387946238 -389.391236287 -389.391236287 Force two-norm initial, final = 0.688591 4.9259e-08 Force max component initial, final = 0.433785 1.45544e-08 Final line search alpha, max atom move = 1 1.45544e-08 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90833 | 0.90833 | 0.90833 | 0.0 | 83.98 Neigh | 0.038073 | 0.038073 | 0.038073 | 0.0 | 3.52 Comm | 0.028043 | 0.028043 | 0.028043 | 0.0 | 2.59 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.10 Other | | 0.1058 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 727144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727144 -389.37936 -389.37936 170.6713 108.08579 151.26547 252.66264 -389.37936 0 727200 -389.38103 -389.38103 -37.380976 -48.253189 -22.497785 -41.391955 -389.38103 0 727300 -389.38111 -389.38111 1.421705 0.91464051 2.2894576 1.0610169 -389.38111 0 727400 -389.38111 -389.38111 1.1524722 1.8158861 1.2255151 0.41601532 -389.38111 0 727500 -389.38111 -389.38111 0.85663989 0.85043687 1.0289011 0.69058172 -389.38111 0 727600 -389.38111 -389.38111 0.0065836063 0.0091143065 0.0050442878 0.0055922247 -389.38111 0 727700 -389.38111 -389.38111 0.00032654497 -0.0014928236 0.0010236377 0.0014488208 -389.38111 0 727800 -389.38111 -389.38111 0.0001176504 6.0208654e-05 9.5848409e-05 0.00019689412 -389.38111 0 727900 -389.38111 -389.38111 -1.5622097e-06 -8.8266018e-07 -2.3808916e-06 -1.4230773e-06 -389.38111 0 727968 -389.38111 -389.38111 1.0914108e-07 -1.5995058e-08 2.2594737e-07 1.1747094e-07 -389.38111 0 Loop time of 0.709648 on 1 procs for 824 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 = -389.379363709 -389.381114243 -389.381114243 Force two-norm initial, final = 0.393602 3.10291e-10 Force max component initial, final = 0.30565 2.73402e-10 Final line search alpha, max atom move = 1 2.73402e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56335 | 0.56335 | 0.56335 | 0.0 | 79.38 Neigh | 0.031392 | 0.031392 | 0.031392 | 0.0 | 4.42 Comm | 0.023002 | 0.023002 | 0.023002 | 0.0 | 3.24 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.13 Other | | 0.09084 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 77 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 : 727968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727968 -389.36628 -389.36628 114.01367 22.035862 129.56515 190.43999 -389.36628 0 728000 -389.36747 -389.36747 -19.94661 -44.884259 -27.177514 12.221943 -389.36747 0 728100 -389.36761 -389.36761 -1.8229846 -1.9005537 -2.5311212 -1.037279 -389.36761 0 728200 -389.36762 -389.36762 -0.8948522 -0.1462195 -0.78133953 -1.7569976 -389.36762 0 728300 -389.36762 -389.36762 -0.46322965 -0.42604971 -0.0324352 -0.93120403 -389.36762 0 728400 -389.36762 -389.36762 -0.40943484 -0.47983895 -0.31446427 -0.43400131 -389.36762 0 728500 -389.36762 -389.36762 -0.031075201 0.050011816 0.017425755 -0.16066317 -389.36762 0 728600 -389.36762 -389.36762 -0.013453333 -0.042089575 -0.0088841035 0.010613678 -389.36762 0 728700 -389.36762 -389.36762 -0.00017174403 -0.007063272 -0.0021341615 0.0086822014 -389.36762 0 728796 -389.36762 -389.36762 -0.0011434005 -0.0012586836 -0.00087998368 -0.0012915341 -389.36762 0 Loop time of 0.697308 on 1 procs for 828 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 = -389.366278929 -389.367616065 -389.367616065 Force two-norm initial, final = 0.294822 2.43529e-06 Force max component initial, final = 0.230457 1.56285e-06 Final line search alpha, max atom move = 1 1.56285e-06 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5875 | 0.5875 | 0.5875 | 0.0 | 84.25 Neigh | 0.01774 | 0.01774 | 0.01774 | 0.0 | 2.54 Comm | 0.021797 | 0.021797 | 0.021797 | 0.0 | 3.13 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.13 Other | | 0.06923 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14468 ave 14468 max 14468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14468 Ave neighs/atom = 124.724 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 : 728796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728796 -389.35039 -389.35039 120.47407 35.266283 159.17953 166.9764 -389.35039 0 728800 -389.35077 -389.35077 -44.493196 -373.74313 65.823189 174.44036 -389.35077 0 728900 -389.35173 -389.35173 -5.0338471 -9.6797665 6.4460026 -11.867777 -389.35173 0 729000 -389.35174 -389.35174 -0.28025609 -1.1582717 0.42364959 -0.10614619 -389.35174 0 729100 -389.35174 -389.35174 -0.21671415 -0.67028738 0.09983844 -0.079693504 -389.35174 0 729200 -389.35174 -389.35174 0.13952027 0.17375161 0.32693954 -0.082130347 -389.35174 0 729300 -389.35174 -389.35174 -0.022442527 -0.060060246 -0.032504575 0.025237241 -389.35174 0 729400 -389.35174 -389.35174 0.10366631 0.055800277 0.212707 0.04249165 -389.35174 0 729500 -389.35174 -389.35174 0.14911858 0.16901423 0.15541355 0.12292798 -389.35174 0 729585 -389.35174 -389.35174 -0.00050162458 0.00047311051 -0.003122859 0.0011448748 -389.35174 0 Loop time of 0.676767 on 1 procs for 789 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 = -389.350394299 -389.351741422 -389.351741422 Force two-norm initial, final = 0.297081 4.09828e-06 Force max component initial, final = 0.20212 3.78083e-06 Final line search alpha, max atom move = 1 3.78083e-06 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54756 | 0.54756 | 0.54756 | 0.0 | 80.91 Neigh | 0.024621 | 0.024621 | 0.024621 | 0.0 | 3.64 Comm | 0.021415 | 0.021415 | 0.021415 | 0.0 | 3.16 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.12 Other | | 0.08222 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 729585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729585 -389.33417 -389.33417 139.13133 64.763388 190.18189 162.44872 -389.33417 0 729600 -389.33519 -389.33519 49.629546 112.51553 5.1273678 31.245743 -389.33519 0 729700 -389.33561 -389.33561 -6.3776488 -8.7275856 -3.5246094 -6.8807515 -389.33561 0 729800 -389.33561 -389.33561 -2.0368288 -2.2364498 -1.6427742 -2.2312625 -389.33561 0 729900 -389.33561 -389.33561 -0.93449672 -1.4491436 -0.38584396 -0.96850257 -389.33561 0 730000 -389.33561 -389.33561 -0.19196037 -0.1791959 -0.15418322 -0.24250199 -389.33561 0 730100 -389.33561 -389.33561 -8.7806953e-05 0.00018119307 -0.00095192706 0.00050731313 -389.33561 0 730162 -389.33561 -389.33561 -3.274431e-05 -0.00011375179 8.112296e-05 -6.5604094e-05 -389.33561 0 Loop time of 0.458269 on 1 procs for 577 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 = -389.334170596 -389.335610829 -389.335610829 Force two-norm initial, final = 0.325785 1.87277e-07 Force max component initial, final = 0.230286 1.37815e-07 Final line search alpha, max atom move = 1 1.37815e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38485 | 0.38485 | 0.38485 | 0.0 | 83.98 Neigh | 0.013681 | 0.013681 | 0.013681 | 0.0 | 2.99 Comm | 0.014344 | 0.014344 | 0.014344 | 0.0 | 3.13 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.12 Other | | 0.04473 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14446 ave 14446 max 14446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14446 Ave neighs/atom = 124.534 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 : 730162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730162 -389.33567 -389.33567 -0.13704913 -0.015837714 0.40602662 -0.80133631 -389.33567 0 730200 -389.33567 -389.33567 0.11346772 0.10401755 0.14736645 0.089019173 -389.33567 0 730300 -389.33567 -389.33567 0.019999818 0.01414681 0.021464496 0.024388148 -389.33567 0 730351 -389.33567 -389.33567 -1.5351005e-05 0.0020563606 0.000967489 -0.0030699026 -389.33567 0 Loop time of 0.123146 on 1 procs for 189 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 = -389.335668239 -389.335668247 -389.335668247 Force two-norm initial, final = 0.00109364 8.19577e-06 Force max component initial, final = 0.000970707 3.71876e-06 Final line search alpha, max atom move = 1 3.71876e-06 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10455 | 0.10455 | 0.10455 | 0.0 | 84.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042627 | 0.0042627 | 0.0042627 | 0.0 | 3.46 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.03 Modify | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.14 Other | | 0.01412 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14446 ave 14446 max 14446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14446 Ave neighs/atom = 124.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730351 -389.32007 -389.32007 168.67336 115.76165 206.35223 183.9062 -389.32007 0 730400 -389.32147 -389.32147 -2.7624657 7.9569133 -19.004217 2.7599064 -389.32147 0 730500 -389.32174 -389.32174 -0.91174402 -2.2413508 1.1135132 -1.6073945 -389.32174 0 730600 -389.32175 -389.32175 -0.17722751 0.14917808 -0.32687511 -0.35398549 -389.32175 0 730700 -389.32175 -389.32175 -0.37781626 -0.39165869 -0.4740231 -0.26776699 -389.32175 0 730800 -389.32175 -389.32175 0.0012644835 0.0034098889 -0.0056143568 0.0059979184 -389.32175 0 730900 -389.32175 -389.32175 7.2819965e-06 6.1389318e-06 0.00014916682 -0.00013345977 -389.32175 0 731000 -389.32175 -389.32175 2.966163e-06 3.1919348e-06 1.8837967e-06 3.8227574e-06 -389.32175 0 731027 -389.32175 -389.32175 -1.0783816e-08 -1.6611707e-07 -4.6099091e-06 4.7436747e-06 -389.32175 0 Loop time of 0.509806 on 1 procs for 676 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.320072567 -389.321746253 -389.321746253 Force two-norm initial, final = 0.373757 9.02283e-09 Force max component initial, final = 0.249967 5.74628e-09 Final line search alpha, max atom move = 1 5.74628e-09 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42757 | 0.42757 | 0.42757 | 0.0 | 83.87 Neigh | 0.016577 | 0.016577 | 0.016577 | 0.0 | 3.25 Comm | 0.015902 | 0.015902 | 0.015902 | 0.0 | 3.12 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.12 Other | | 0.04902 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14438 Ave neighs/atom = 124.466 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 : 731027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731027 -389.31072 -389.31072 200.88778 193.42007 173.89455 235.34871 -389.31072 0 731100 -389.31244 -389.31244 10.896161 13.354557 10.700457 8.6334687 -389.31244 0 731200 -389.31277 -389.31277 -0.70192072 -0.65730285 -0.72255274 -0.72590659 -389.31277 0 731300 -389.31277 -389.31277 -1.5943554 -1.4922646 -1.4264448 -1.8643568 -389.31277 0 731400 -389.31277 -389.31277 -0.665523 0.18981762 0.90994173 -3.0963284 -389.31277 0 731500 -389.31277 -389.31277 0.012946756 0.0062765529 -0.0025650606 0.035128775 -389.31277 0 731600 -389.31277 -389.31277 -0.0086982583 -0.17749568 0.0035880318 0.14781287 -389.31277 0 731700 -389.31277 -389.31277 0.013418662 0.013843748 0.012786308 0.01362593 -389.31277 0 731800 -389.31277 -389.31277 7.6422897e-07 -2.2349932e-06 -3.9871234e-07 4.9263925e-06 -389.31277 0 731807 -389.31277 -389.31277 -2.2658752e-06 -7.9855063e-05 -1.067069e-05 8.3728128e-05 -389.31277 0 Loop time of 0.501647 on 1 procs for 780 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 = -389.310719929 -389.312769761 -389.312769761 Force two-norm initial, final = 0.433565 1.41354e-07 Force max component initial, final = 0.285236 1.01468e-07 Final line search alpha, max atom move = 1 1.01468e-07 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40406 | 0.40406 | 0.40406 | 0.0 | 80.55 Neigh | 0.026611 | 0.026611 | 0.026611 | 0.0 | 5.30 Comm | 0.018139 | 0.018139 | 0.018139 | 0.0 | 3.62 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.03 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.13 Other | | 0.05203 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14374 ave 14374 max 14374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14374 Ave neighs/atom = 123.914 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731807 -389.30895 -389.30895 227.8918 293.7436 76.216467 313.71534 -389.30895 0 731900 -389.31137 -389.31137 -7.3777937 -0.23039927 -0.58890563 -21.314076 -389.31137 0 732000 -389.31147 -389.31147 0.10186701 -0.05487163 2.8376795 -2.4772068 -389.31147 0 732100 -389.31147 -389.31147 -1.7976504 -1.0578888 -2.090853 -2.2442094 -389.31147 0 732200 -389.31147 -389.31147 0.36062365 0.016989654 0.30698179 0.75789951 -389.31147 0 732300 -389.31147 -389.31147 0.02375842 -0.051412216 0.052239444 0.070448033 -389.31147 0 732400 -389.31147 -389.31147 0.065039426 0.085955035 0.040405487 0.068757756 -389.31147 0 732425 -389.31147 -389.31147 -0.019596102 1.6944061e-05 -0.040112401 -0.018692847 -389.31147 0 Loop time of 0.480036 on 1 procs for 618 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 = -389.308946836 -389.311468512 -389.311468512 Force two-norm initial, final = 0.535279 5.99367e-05 Force max component initial, final = 0.380441 4.86926e-05 Final line search alpha, max atom move = 1 4.86926e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38327 | 0.38327 | 0.38327 | 0.0 | 79.84 Neigh | 0.04052 | 0.04052 | 0.04052 | 0.0 | 8.44 Comm | 0.015311 | 0.015311 | 0.015311 | 0.0 | 3.19 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.11 Other | | 0.04031 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 126 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 : 732425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732425 -389.31676 -389.31676 231.69774 317.98 5.7964805 371.31675 -389.31676 0 732500 -389.31884 -389.31884 -1.2790537 -1.7217923 -0.84913847 -1.2662302 -389.31884 0 732600 -389.31904 -389.31904 -0.59053836 -1.0554133 -0.25390542 -0.46229636 -389.31904 0 732700 -389.31904 -389.31904 0.11273213 -0.11850129 0.51647794 -0.059780255 -389.31904 0 732800 -389.31904 -389.31904 0.0072424189 0.030952925 0.0029213725 -0.012147041 -389.31904 0 732900 -389.31904 -389.31904 0.0065169129 0.012296817 0.0026828189 0.0045711027 -389.31904 0 732995 -389.31904 -389.31904 -0.001907676 0.0072106147 -0.0078562353 -0.0050774075 -389.31904 0 Loop time of 0.549535 on 1 procs for 570 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 = -389.316760778 -389.319044965 -389.319044965 Force two-norm initial, final = 0.597423 1.61508e-05 Force max component initial, final = 0.450584 9.54265e-06 Final line search alpha, max atom move = 1 9.54265e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4629 | 0.4629 | 0.4629 | 0.0 | 84.23 Neigh | 0.0091529 | 0.0091529 | 0.0091529 | 0.0 | 1.67 Comm | 0.012412 | 0.012412 | 0.012412 | 0.0 | 2.26 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.09 Other | | 0.06446 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 732995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732995 -389.32798 -389.32798 101.57182 70.840855 -0.69019531 234.5648 -389.32798 0 733000 -389.32814 -389.32814 151.77351 73.124876 66.983298 315.21236 -389.32814 0 733100 -389.32848 -389.32848 -0.17419075 1.6011477 0.81121917 -2.9349391 -389.32848 0 733200 -389.32849 -389.32849 -0.74196494 -0.43415394 -0.25878127 -1.5329596 -389.32849 0 733300 -389.32849 -389.32849 0.27744244 0.30685394 0.32463808 0.2008353 -389.32849 0 733400 -389.32849 -389.32849 -0.060475193 -0.031127953 -0.23403668 0.083739053 -389.32849 0 733500 -389.32849 -389.32849 -0.011575448 -0.010685031 -0.0061881249 -0.017853187 -389.32849 0 733600 -389.32849 -389.32849 -0.002489451 0.00061386078 0.011603362 -0.019685575 -389.32849 0 733700 -389.32849 -389.32849 -5.3263217e-06 -0.0011451255 0.0016626912 -0.00053354466 -389.32849 0 733800 -389.32849 -389.32849 7.8801803e-10 3.5198396e-08 1.0477098e-08 -4.3311439e-08 -389.32849 0 733900 -389.32849 -389.32849 8.6964833e-09 1.1090268e-08 8.6901879e-09 6.3089935e-09 -389.32849 0 733926 -389.32849 -389.32849 2.1152061e-08 3.1149227e-08 3.3516221e-08 -1.2092647e-09 -389.32849 0 Loop time of 0.655054 on 1 procs for 931 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 = -389.327982545 -389.328491729 -389.328491729 Force two-norm initial, final = 0.29932 5.61747e-11 Force max component initial, final = 0.284794 4.07076e-11 Final line search alpha, max atom move = 1 4.07076e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5351 | 0.5351 | 0.5351 | 0.0 | 81.69 Neigh | 0.018715 | 0.018715 | 0.018715 | 0.0 | 2.86 Comm | 0.020952 | 0.020952 | 0.020952 | 0.0 | 3.20 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.03 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.13 Other | | 0.07927 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 733926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733926 -389.33325 -389.33325 33.825057 12.285116 -0.93679845 90.126853 -389.33325 0 734000 -389.33331 -389.33331 0.70945777 0.74531074 0.88731751 0.49574506 -389.33331 0 734100 -389.33331 -389.33331 0.35421415 0.42483895 0.37364376 0.26415973 -389.33331 0 734200 -389.33331 -389.33331 0.33723409 0.36680724 0.42452778 0.22036726 -389.33331 0 734300 -389.33331 -389.33331 -0.68343293 -1.4444706 -1.2031121 0.59728384 -389.33331 0 734400 -389.33331 -389.33331 -0.015202849 -0.016790749 -0.013496774 -0.015321025 -389.33331 0 734490 -389.33331 -389.33331 -0.0091326078 -0.0029194447 -0.011588627 -0.012889752 -389.33331 0 Loop time of 0.361226 on 1 procs for 564 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 = -389.333252446 -389.333310942 -389.333310942 Force two-norm initial, final = 0.111092 3.10473e-05 Force max component initial, final = 0.109448 1.5652e-05 Final line search alpha, max atom move = 1 1.5652e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30054 | 0.30054 | 0.30054 | 0.0 | 83.20 Neigh | 0.0067749 | 0.0067749 | 0.0067749 | 0.0 | 1.88 Comm | 0.012741 | 0.012741 | 0.012741 | 0.0 | 3.53 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.15 Other | | 0.04056 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734490 -389.33243 -389.33243 -4.6322884 0.25026667 -2.0661568 -12.080975 -389.33243 0 734500 -389.33243 -389.33243 -0.50222743 -0.58199428 -3.389515 2.464827 -389.33243 0 734600 -389.33243 -389.33243 -0.00041463915 0.0049030739 -0.00223777 -0.0039092214 -389.33243 0 734627 -389.33243 -389.33243 0.01465887 0.014435969 0.013551893 0.015988749 -389.33243 0 Loop time of 0.086498 on 1 procs for 137 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 = -389.332429975 -389.332431049 -389.332431049 Force two-norm initial, final = 0.014978 3.1495e-05 Force max component initial, final = 0.0146717 1.94177e-05 Final line search alpha, max atom move = 1 1.94177e-05 Iterations, force evaluations = 137 274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07242 | 0.07242 | 0.07242 | 0.0 | 83.72 Neigh | 0.001539 | 0.001539 | 0.001539 | 0.0 | 1.78 Comm | 0.0029268 | 0.0029268 | 0.0029268 | 0.0 | 3.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.04 Modify | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.15 Other | | 0.009446 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 734627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734627 -389.3256 -389.3256 -27.069213 -8.1025785 -3.9225567 -69.182502 -389.3256 0 734700 -389.32564 -389.32564 -2.7736151 -5.7399001 -1.2253638 -1.3555815 -389.32564 0 734800 -389.32564 -389.32564 1.1842137 1.0543939 1.2510266 1.2472205 -389.32564 0 734900 -389.32564 -389.32564 -0.00085599155 -0.0036073512 0.00041745799 0.00062191854 -389.32564 0 735000 -389.32564 -389.32564 0.00032449859 0.0016518999 0.0016725008 -0.0023509049 -389.32564 0 Loop time of 0.296681 on 1 procs for 373 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.325598761 -389.32564165 -389.32564165 Force two-norm initial, final = 0.0853132 4.14993e-06 Force max component initial, final = 0.0840179 2.85519e-06 Final line search alpha, max atom move = 1 2.85519e-06 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2529 | 0.2529 | 0.2529 | 0.0 | 85.24 Neigh | 0.010494 | 0.010494 | 0.010494 | 0.0 | 3.54 Comm | 0.0083585 | 0.0083585 | 0.0083585 | 0.0 | 2.82 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.11 Other | | 0.02457 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 735000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735000 -389.3136 -389.3136 -85.26618 -103.09322 -6.1708558 -146.53447 -389.3136 0 735100 -389.3139 -389.3139 -3.7743416 -9.9571402 -1.0190942 -0.34679041 -389.3139 0 735200 -389.3139 -389.3139 -1.3502745 -1.8813548 -0.78248698 -1.3869818 -389.3139 0 735300 -389.31391 -389.31391 -0.80628819 -1.9082182 -1.2466688 0.73602246 -389.31391 0 735400 -389.31391 -389.31391 0.29646513 1.6026672 -0.23386017 -0.47941165 -389.31391 0 735500 -389.31391 -389.31391 0.97611936 1.1696544 1.4339577 0.32474604 -389.31391 0 735600 -389.31391 -389.31391 0.1538684 0.23641973 0.13696298 0.088222486 -389.31391 0 735700 -389.31391 -389.31391 0.014878319 -0.014912756 0.041926991 0.017620721 -389.31391 0 735800 -389.31391 -389.31391 -0.00079422879 0.00043652902 -0.0015268608 -0.0012923546 -389.31391 0 735900 -389.31391 -389.31391 2.1321895e-07 -7.2590951e-05 6.5883452e-06 6.6642263e-05 -389.31391 0 735918 -389.31391 -389.31391 5.5023366e-06 -1.8153954e-05 1.3464867e-05 2.1196097e-05 -389.31391 0 Loop time of 0.726938 on 1 procs for 918 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.313595441 -389.313910129 -389.313910129 Force two-norm initial, final = 0.219291 3.98774e-08 Force max component initial, final = 0.177948 2.57425e-08 Final line search alpha, max atom move = 1 2.57425e-08 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6209 | 0.6209 | 0.6209 | 0.0 | 85.41 Neigh | 0.009191 | 0.009191 | 0.009191 | 0.0 | 1.26 Comm | 0.035621 | 0.035621 | 0.035621 | 0.0 | 4.90 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.11 Other | | 0.06028 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 735918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735918 -389.30247 -389.30247 -205.59635 -317.03353 -15.579714 -284.17582 -389.30247 0 736000 -389.30477 -389.30477 24.13255 34.545914 30.397185 7.4545524 -389.30477 0 736100 -389.30525 -389.30525 12.980946 12.922924 17.235678 8.7842373 -389.30525 0 736200 -389.3053 -389.3053 0.0087264338 0.01227214 0.0018297091 0.012077452 -389.3053 0 736300 -389.3053 -389.3053 -0.0002872819 -0.025454261 -0.024872106 0.049464521 -389.3053 0 736400 -389.3053 -389.3053 -3.2257859e-05 -0.00046640551 0.00027285595 9.6775991e-05 -389.3053 0 736500 -389.3053 -389.3053 -2.542462e-05 5.7967531e-06 -4.4837762e-05 -3.723285e-05 -389.3053 0 736600 -389.3053 -389.3053 -4.4988687e-08 -4.0780472e-08 -3.8561292e-08 -5.5624297e-08 -389.3053 0 736603 -389.3053 -389.3053 3.5744162e-07 3.3331451e-07 3.3202482e-07 4.0698552e-07 -389.3053 0 Loop time of 0.528426 on 1 procs for 685 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.302466862 -389.305298764 -389.305298764 Force two-norm initial, final = 0.52073 7.55915e-10 Force max component initial, final = 0.384918 4.94442e-10 Final line search alpha, max atom move = 1 4.94442e-10 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38707 | 0.38707 | 0.38707 | 0.0 | 73.25 Neigh | 0.070781 | 0.070781 | 0.070781 | 0.0 | 13.39 Comm | 0.020919 | 0.020919 | 0.020919 | 0.0 | 3.96 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.11 Other | | 0.04894 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 188 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736603 -389.30406 -389.30406 -259.13138 -279.43214 -110.03352 -387.92848 -389.30406 0 736700 -389.30958 -389.30958 -2.2601577 1.7008355 -7.5209152 -0.96039328 -389.30958 0 736800 -389.3097 -389.3097 1.3633342 1.7511686 2.3302791 0.0085550906 -389.3097 0 736900 -389.3097 -389.3097 2.0600633 3.3413708 1.0661786 1.7726405 -389.3097 0 737000 -389.3097 -389.3097 0.40718448 0.40495173 0.41385687 0.40274483 -389.3097 0 737100 -389.30971 -389.30971 0.10075245 0.11863609 0.13720956 0.046411691 -389.30971 0 737200 -389.30971 -389.30971 0.095907373 0.12947824 0.04705273 0.11119115 -389.30971 0 737300 -389.30971 -389.30971 0.027928995 0.052082835 -0.03586759 0.067571739 -389.30971 0 737400 -389.30971 -389.30971 -0.0027757141 -0.0082725076 -4.1268173e-05 -1.3366517e-05 -389.30971 0 737500 -389.30971 -389.30971 0.0021465743 0.0022908637 0.0023754837 0.0017733754 -389.30971 0 737516 -389.30971 -389.30971 -0.0015570564 -0.001116713 -0.0018118854 -0.0017425707 -389.30971 0 Loop time of 0.672144 on 1 procs for 913 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.304061056 -389.309705133 -389.309705133 Force two-norm initial, final = 0.601146 3.34839e-06 Force max component initial, final = 0.470523 2.19442e-06 Final line search alpha, max atom move = 1 2.19442e-06 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54994 | 0.54994 | 0.54994 | 0.0 | 81.82 Neigh | 0.035603 | 0.035603 | 0.035603 | 0.0 | 5.30 Comm | 0.022037 | 0.022037 | 0.022037 | 0.0 | 3.28 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.03 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.13 Other | | 0.06353 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14434 ave 14434 max 14434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14434 Ave neighs/atom = 124.431 Neighbor list builds = 108 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 : 737516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737516 -389.31917 -389.31917 -263.02319 -178.93356 -222.0465 -388.0895 -389.31917 0 737600 -389.32223 -389.32223 -14.516875 -18.394605 -15.628182 -9.5278388 -389.32223 0 737700 -389.32246 -389.32246 -0.83512972 3.1505009 -1.5524115 -4.1034785 -389.32246 0 737800 -389.32246 -389.32246 0.023385357 0.024095756 0.023884901 0.022175414 -389.32246 0 737839 -389.32246 -389.32246 0.0042180577 0.0072190959 0.0013066086 0.0041284685 -389.32246 0 Loop time of 0.392688 on 1 procs for 323 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 = -389.319165255 -389.322457432 -389.322457432 Force two-norm initial, final = 0.592624 1.35678e-05 Force max component initial, final = 0.47018 8.73815e-06 Final line search alpha, max atom move = 1 8.73815e-06 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24197 | 0.24197 | 0.24197 | 0.0 | 61.62 Neigh | 0.067852 | 0.067852 | 0.067852 | 0.0 | 17.28 Comm | 0.025795 | 0.025795 | 0.025795 | 0.0 | 6.57 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.08 Other | | 0.0567 | | | 14.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14434 ave 14434 max 14434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14434 Ave neighs/atom = 124.431 Neighbor list builds = 123 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 : 737839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737839 -389.33642 -389.33642 -240.91201 -114.35004 -229.68582 -378.70017 -389.33642 0 737900 -389.33893 -389.33893 9.6320752 4.9854484 4.5854633 19.325314 -389.33893 0 738000 -389.33914 -389.33914 0.79263926 -0.63807792 1.9731451 1.0428506 -389.33914 0 738100 -389.33914 -389.33914 -0.23351241 -0.013954968 -0.4345812 -0.25200107 -389.33914 0 738200 -389.33914 -389.33914 0.050632359 0.052228385 0.051639052 0.048029638 -389.33914 0 738258 -389.33914 -389.33914 0.0022082618 0.0020242938 0.0024628725 0.002137619 -389.33914 0 Loop time of 0.367952 on 1 procs for 419 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 = -389.336420599 -389.33914258 -389.33914258 Force two-norm initial, final = 0.565063 4.73362e-06 Force max component initial, final = 0.458484 2.98063e-06 Final line search alpha, max atom move = 1 2.98063e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26218 | 0.26218 | 0.26218 | 0.0 | 71.25 Neigh | 0.056469 | 0.056469 | 0.056469 | 0.0 | 15.35 Comm | 0.01434 | 0.01434 | 0.01434 | 0.0 | 3.90 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.11 Other | | 0.03449 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 148 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738258 -389.35403 -389.35403 -219.71987 -79.387234 -198.69548 -381.0769 -389.35403 0 738300 -389.35644 -389.35644 4.5502639 19.429463 -19.113397 13.334726 -389.35644 0 738400 -389.35661 -389.35661 -1.2150826 -1.3802809 -1.1959979 -1.0689688 -389.35661 0 738500 -389.35661 -389.35661 0.091068973 0.083909868 0.080851984 0.10844507 -389.35661 0 738600 -389.35661 -389.35661 0.16662428 0.21227888 0.030614289 0.25697966 -389.35661 0 738700 -389.35661 -389.35661 -0.0049066718 0.011155237 -0.021679612 -0.0041956411 -389.35661 0 738800 -389.35661 -389.35661 2.0201033e-05 2.1323655e-05 2.0796087e-05 1.8483356e-05 -389.35661 0 738900 -389.35661 -389.35661 -9.3359886e-07 1.0797231e-06 1.668057e-06 -5.5485767e-06 -389.35661 0 739000 -389.35661 -389.35661 -2.1393605e-09 -3.4439612e-09 1.0658936e-09 -4.0400138e-09 -389.35661 0 739018 -389.35661 -389.35661 -1.7570835e-08 -3.3384901e-08 1.0434687e-08 -2.9762292e-08 -389.35661 0 Loop time of 0.594592 on 1 procs for 760 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 = -389.354032591 -389.356607793 -389.356607793 Force two-norm initial, final = 0.541798 6.20735e-11 Force max component initial, final = 0.461115 4.03699e-11 Final line search alpha, max atom move = 1 4.03699e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46948 | 0.46948 | 0.46948 | 0.0 | 78.96 Neigh | 0.035536 | 0.035536 | 0.035536 | 0.0 | 5.98 Comm | 0.020254 | 0.020254 | 0.020254 | 0.0 | 3.41 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.13 Other | | 0.06844 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 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 : 739018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739018 -389.36971 -389.36971 -202.03389 -63.434458 -161.27006 -381.39717 -389.36971 0 739100 -389.37225 -389.37225 0.081527472 2.3984913 -2.5972237 0.44331487 -389.37225 0 739200 -389.37231 -389.37231 -0.18940886 -0.54330062 0.10364506 -0.12857101 -389.37231 0 739300 -389.37231 -389.37231 -0.66169962 -0.70314574 -0.91183229 -0.37012084 -389.37231 0 739400 -389.37231 -389.37231 0.060053225 0.11394948 -0.17893695 0.24514715 -389.37231 0 739500 -389.37231 -389.37231 0.045689785 0.051919823 0.15281071 -0.067661179 -389.37231 0 739531 -389.37231 -389.37231 0.00067811621 0.00037824001 0.0066448745 -0.0049887659 -389.37231 0 Loop time of 0.374142 on 1 procs for 513 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 = -389.369710879 -389.372309872 -389.372309872 Force two-norm initial, final = 0.520951 1.08709e-05 Force max component initial, final = 0.461297 8.03439e-06 Final line search alpha, max atom move = 1 8.03439e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30536 | 0.30536 | 0.30536 | 0.0 | 81.62 Neigh | 0.015847 | 0.015847 | 0.015847 | 0.0 | 4.24 Comm | 0.012732 | 0.012732 | 0.012732 | 0.0 | 3.40 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.15 Other | | 0.03955 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 739531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739531 -389.38276 -389.38276 -259.10735 -106.50778 -134.50046 -536.31383 -389.38276 0 739600 -389.38766 -389.38766 -6.3707931 2.8444347 3.0121848 -24.968999 -389.38766 0 739700 -389.38814 -389.38814 -0.77275503 1.2596807 -2.2187636 -1.3591821 -389.38814 0 739800 -389.38814 -389.38814 -0.23747747 -0.43224708 -0.25940829 -0.020777049 -389.38814 0 739900 -389.38814 -389.38814 -0.55790357 -0.24027277 -1.5407805 0.10734255 -389.38814 0 740000 -389.38814 -389.38814 -0.0095443789 -0.31554159 0.087701106 0.19920734 -389.38814 0 740100 -389.38814 -389.38814 -0.00050687352 -0.0019649107 -0.00021093116 0.0006552213 -389.38814 0 740200 -389.38814 -389.38814 2.2094109e-07 -2.8836723e-06 1.6099908e-06 1.9365048e-06 -389.38814 0 740277 -389.38814 -389.38814 -2.2501275e-07 -2.1585124e-07 -2.4407879e-07 -2.1510824e-07 -389.38814 0 Loop time of 0.604282 on 1 procs for 746 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 = -389.382757107 -389.388143086 -389.388143086 Force two-norm initial, final = 0.694606 6.03257e-10 Force max component initial, final = 0.648403 2.94835e-10 Final line search alpha, max atom move = 1 2.94835e-10 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4616 | 0.4616 | 0.4616 | 0.0 | 76.39 Neigh | 0.058583 | 0.058583 | 0.058583 | 0.0 | 9.69 Comm | 0.021653 | 0.021653 | 0.021653 | 0.0 | 3.58 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.13 Other | | 0.06151 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 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 : 740277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740277 -389.40775 -389.40775 -483.39825 -371.39828 -231.33412 -847.46233 -389.40775 0 740300 -389.41662 -389.41662 6.9477594 50.712791 7.8932492 -37.762762 -389.41662 0 740400 -389.41951 -389.41951 -8.5691432 -11.411358 -6.1813302 -8.1147419 -389.41951 0 740500 -389.41963 -389.41963 0.38886995 0.57031055 0.25275056 0.34354874 -389.41963 0 740600 -389.41964 -389.41964 0.86144926 1.406042 0.47009335 0.70821246 -389.41964 0 740700 -389.41964 -389.41964 0.016917156 -0.19370409 0.24099205 0.003463507 -389.41964 0 740800 -389.41964 -389.41964 -0.0003247553 -6.5298023e-05 -0.00060585792 -0.00030310996 -389.41964 0 740900 -389.41964 -389.41964 2.2870165e-09 -2.3179678e-07 -1.5363504e-06 1.7750083e-06 -389.41964 0 740979 -389.41964 -389.41964 2.3645258e-08 2.1888873e-08 2.3662128e-08 2.5384774e-08 -389.41964 0 Loop time of 0.534017 on 1 procs for 702 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 = -389.407748803 -389.419637894 -389.419637894 Force two-norm initial, final = 1.16931 5.92166e-11 Force max component initial, final = 1.02384 3.06767e-11 Final line search alpha, max atom move = 1 3.06767e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42972 | 0.42972 | 0.42972 | 0.0 | 80.47 Neigh | 0.03132 | 0.03132 | 0.03132 | 0.0 | 5.86 Comm | 0.018071 | 0.018071 | 0.018071 | 0.0 | 3.38 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.13 Other | | 0.05406 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 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 : 740979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740979 -389.46214 -389.46214 -503.49095 -421.11777 -265.73035 -823.62474 -389.46214 0 741000 -389.46955 -389.46955 83.589846 354.67048 22.59599 -126.49693 -389.46955 0 741100 -389.47149 -389.47149 -17.629717 -13.810845 -13.511381 -25.566925 -389.47149 0 741200 -389.47152 -389.47152 2.1065975 -0.23875831 4.7959788 1.762572 -389.47152 0 741300 -389.47152 -389.47152 1.7791563 0.077075621 2.2823023 2.9780911 -389.47152 0 741400 -389.47153 -389.47153 0.0063841281 -0.1927024 0.35006594 -0.13821117 -389.47153 0 741500 -389.47153 -389.47153 0.0093352253 0.015496834 0.0065666822 0.00594216 -389.47153 0 741600 -389.47153 -389.47153 0.004286669 0.0026452644 0.0055123408 0.0047024018 -389.47153 0 741657 -389.47153 -389.47153 -0.0014488288 0.00053955868 -0.0015646388 -0.0033214064 -389.47153 0 Loop time of 0.528885 on 1 procs for 678 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 = -389.462138626 -389.471525398 -389.471525398 Force two-norm initial, final = 1.18208 4.66912e-06 Force max component initial, final = 0.993882 4.00821e-06 Final line search alpha, max atom move = 1 4.00821e-06 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41193 | 0.41193 | 0.41193 | 0.0 | 77.89 Neigh | 0.042826 | 0.042826 | 0.042826 | 0.0 | 8.10 Comm | 0.019378 | 0.019378 | 0.019378 | 0.0 | 3.66 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.13 Other | | 0.05392 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 112 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 : 741657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741657 -389.52473 -389.52473 -379.17605 -283.53632 -187.19497 -666.79685 -389.52473 0 741700 -389.53035 -389.53035 13.488785 -1.1644494 11.904828 29.725976 -389.53035 0 741800 -389.53059 -389.53059 6.2380457 9.6063405 4.6188696 4.488927 -389.53059 0 741900 -389.53061 -389.53061 -0.079532374 -0.13168873 -0.11188938 0.0049809866 -389.53061 0 742000 -389.53062 -389.53062 -0.03281928 0.26071695 -0.027430058 -0.33174473 -389.53062 0 742100 -389.53062 -389.53062 -0.051053258 -0.043151898 -0.19997202 0.089964141 -389.53062 0 742161 -389.53062 -389.53062 0.0014501583 4.7277692e-05 -0.0035101211 0.0078133184 -389.53062 0 Loop time of 0.420024 on 1 procs for 504 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 = -389.524727275 -389.530615531 -389.530615531 Force two-norm initial, final = 0.923047 1.23606e-05 Force max component initial, final = 0.803913 9.42094e-06 Final line search alpha, max atom move = 1 9.42094e-06 Iterations, force evaluations = 504 1007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3247 | 0.3247 | 0.3247 | 0.0 | 77.30 Neigh | 0.039395 | 0.039395 | 0.039395 | 0.0 | 9.38 Comm | 0.014715 | 0.014715 | 0.014715 | 0.0 | 3.50 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.12 Other | | 0.04063 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 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 : 742161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742161 -389.58099 -389.58099 -266.71517 -182.52992 -110.31724 -507.29834 -389.58099 0 742200 -389.58416 -389.58416 3.216207 14.013398 4.0991187 -8.4638958 -389.58416 0 742300 -389.5844 -389.5844 4.6271277 -2.2208152 6.9235401 9.1786581 -389.5844 0 742400 -389.5844 -389.5844 -0.177616 -0.68449099 0.3750073 -0.22336432 -389.5844 0 742500 -389.5844 -389.5844 0.02187342 0.012405958 -0.0719589 0.1251732 -389.5844 0 742600 -389.5844 -389.5844 0.002079523 0.013366014 -0.005986143 -0.0011413021 -389.5844 0 742638 -389.5844 -389.5844 9.3115191e-06 -3.3318358e-05 1.7050793e-05 4.4202122e-05 -389.5844 0 Loop time of 0.39193 on 1 procs for 477 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 = -389.580992676 -389.584400428 -389.584400428 Force two-norm initial, final = 0.681121 2.74941e-07 Force max component initial, final = 0.611259 5.99686e-08 Final line search alpha, max atom move = 1 5.99686e-08 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30844 | 0.30844 | 0.30844 | 0.0 | 78.70 Neigh | 0.029348 | 0.029348 | 0.029348 | 0.0 | 7.49 Comm | 0.014565 | 0.014565 | 0.014565 | 0.0 | 3.72 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.12 Other | | 0.03901 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 742638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742638 -389.62286 -389.62286 -171.55821 -122.68911 -49.655846 -342.32967 -389.62286 0 742700 -389.62439 -389.62439 -5.4976882 -3.9769503 -8.4449955 -4.0711188 -389.62439 0 742800 -389.62443 -389.62443 0.56190186 -1.0714499 1.2816104 1.475545 -389.62443 0 742900 -389.62443 -389.62443 0.022988111 0.45547392 -0.46695808 0.080448491 -389.62443 0 743000 -389.62443 -389.62443 0.17528654 -0.18102541 0.38087062 0.32601442 -389.62443 0 743100 -389.62443 -389.62443 0.00073160203 -0.00026952448 0.0014910171 0.00097331343 -389.62443 0 743200 -389.62443 -389.62443 0.0024663706 0.0020325655 0.0027442721 0.0026222741 -389.62443 0 743300 -389.62443 -389.62443 -0.0025277501 -0.0026062509 -0.0022100212 -0.0027669783 -389.62443 0 743350 -389.62443 -389.62443 2.0239181e-05 2.0441819e-05 -2.8308541e-06 4.3106578e-05 -389.62443 0 Loop time of 0.535221 on 1 procs for 712 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 = -389.622860808 -389.624427439 -389.624427439 Force two-norm initial, final = 0.455174 1.107e-07 Force max component initial, final = 0.412327 5.1927e-08 Final line search alpha, max atom move = 1 5.1927e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43377 | 0.43377 | 0.43377 | 0.0 | 81.04 Neigh | 0.020348 | 0.020348 | 0.020348 | 0.0 | 3.80 Comm | 0.02349 | 0.02349 | 0.02349 | 0.0 | 4.39 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.13 Other | | 0.05681 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743350 -389.64581 -389.64581 -87.499154 -82.834389 -2.4260804 -177.23699 -389.64581 0 743400 -389.64621 -389.64621 2.5864821 2.5608807 2.6382066 2.5603589 -389.64621 0 743500 -389.64624 -389.64624 0.87014238 0.85257004 1.376828 0.38102908 -389.64624 0 743600 -389.64624 -389.64624 0.091492138 0.13946922 0.12514307 0.0098641244 -389.64624 0 743700 -389.64624 -389.64624 0.19970542 0.13795151 0.27830082 0.18286393 -389.64624 0 743800 -389.64624 -389.64624 0.16644394 0.16355492 0.076319661 0.25945724 -389.64624 0 743845 -389.64624 -389.64624 -0.00097024671 0.0021287318 0.0036408274 -0.0086802994 -389.64624 0 Loop time of 0.388853 on 1 procs for 495 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 = -389.645814291 -389.646236636 -389.646236636 Force two-norm initial, final = 0.242415 1.63695e-05 Force max component initial, final = 0.213428 1.04535e-05 Final line search alpha, max atom move = 1 1.04535e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3171 | 0.3171 | 0.3171 | 0.0 | 81.55 Neigh | 0.015328 | 0.015328 | 0.015328 | 0.0 | 3.94 Comm | 0.013183 | 0.013183 | 0.013183 | 0.0 | 3.39 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.14 Other | | 0.04261 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 743845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743845 -389.6491 -389.6491 -11.465318 -44.919251 33.342278 -22.818982 -389.6491 0 743900 -389.64911 -389.64911 -1.4487235 -1.8057266 -2.5972863 0.056842554 -389.64911 0 744000 -389.64911 -389.64911 -0.4881652 -0.074863483 -0.76986349 -0.61976863 -389.64911 0 744100 -389.64911 -389.64911 -0.31487487 -0.43863897 -0.0050253017 -0.50096033 -389.64911 0 744200 -389.64911 -389.64911 -0.007804846 0.011737477 0.00068243534 -0.035834451 -389.64911 0 744300 -389.64911 -389.64911 -0.00088268061 -0.00094249117 -0.00099773572 -0.00070781493 -389.64911 0 744400 -389.64911 -389.64911 0.00010897673 0.00011499474 0.00010395486 0.00010798059 -389.64911 0 744442 -389.64911 -389.64911 -1.437822e-08 -1.0751726e-06 -8.0614503e-07 1.838183e-06 -389.64911 0 Loop time of 0.418844 on 1 procs for 597 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 = -389.649101718 -389.649111707 -389.649111707 Force two-norm initial, final = 0.0731166 6.96947e-09 Force max component initial, final = 0.0540854 2.2133e-09 Final line search alpha, max atom move = 1 2.2133e-09 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35397 | 0.35397 | 0.35397 | 0.0 | 84.51 Neigh | 0.0015872 | 0.0015872 | 0.0015872 | 0.0 | 0.38 Comm | 0.017886 | 0.017886 | 0.017886 | 0.0 | 4.27 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.13 Other | | 0.04476 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 744442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744442 -389.63527 -389.63527 57.895489 5.19826 58.741149 109.74706 -389.63527 0 744500 -389.63543 -389.63543 1.2595198 6.8714383 -0.88027789 -2.212601 -389.63543 0 744600 -389.63543 -389.63543 0.0065009803 -0.0106748 0.0062452103 0.023932531 -389.63543 0 744700 -389.63543 -389.63543 0.0067506775 0.0044019794 0.0095527579 0.0062972954 -389.63543 0 744800 -389.63543 -389.63543 0.13315518 0.090634501 0.17502297 0.13380807 -389.63543 0 744900 -389.63543 -389.63543 -0.00014564048 3.3551132e-05 8.5367202e-05 -0.00055583978 -389.63543 0 744908 -389.63543 -389.63543 -0.00043838446 -8.865419e-05 -0.00056593224 -0.00066056696 -389.63543 0 Loop time of 0.343109 on 1 procs for 466 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.635273889 -389.635429861 -389.635429861 Force two-norm initial, final = 0.154072 1.05782e-06 Force max component initial, final = 0.13214 7.95325e-07 Final line search alpha, max atom move = 1 7.95325e-07 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28244 | 0.28244 | 0.28244 | 0.0 | 82.32 Neigh | 0.013506 | 0.013506 | 0.013506 | 0.0 | 3.94 Comm | 0.011376 | 0.011376 | 0.011376 | 0.0 | 3.32 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.13 Other | | 0.03526 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 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 : 744908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744908 -389.60913 -389.60913 124.60098 82.275556 75.835875 215.69151 -389.60913 0 745000 -389.60971 -389.60971 2.5631163 2.7759682 2.3112243 2.6021564 -389.60971 0 745100 -389.60971 -389.60971 0.02231601 0.11288336 -0.079842479 0.033907152 -389.60971 0 745200 -389.60971 -389.60971 -0.011020309 0.13560284 -0.22243802 0.053774254 -389.60971 0 745273 -389.60971 -389.60971 0.031742189 0.033810297 0.037371469 0.024044802 -389.60971 0 Loop time of 0.262282 on 1 procs for 365 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 = -389.609130022 -389.609712853 -389.609712853 Force two-norm initial, final = 0.300332 6.78356e-05 Force max component initial, final = 0.259721 4.50096e-05 Final line search alpha, max atom move = 1 4.50096e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2093 | 0.2093 | 0.2093 | 0.0 | 79.80 Neigh | 0.015517 | 0.015517 | 0.015517 | 0.0 | 5.92 Comm | 0.0091925 | 0.0091925 | 0.0091925 | 0.0 | 3.50 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.03 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.13 Other | | 0.02785 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 42 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 : 745273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745273 -389.57685 -389.57685 198.2838 206.73396 88.300457 299.81699 -389.57685 0 745300 -389.57786 -389.57786 -80.843423 -78.554561 -99.270949 -64.70476 -389.57786 0 745400 -389.57797 -389.57797 -0.1132997 -0.079479828 -0.19176129 -0.068657993 -389.57797 0 745500 -389.57797 -389.57797 -0.13935157 -0.14903102 -0.12838177 -0.14064192 -389.57797 0 745600 -389.57797 -389.57797 2.944575e-06 1.0900041e-05 1.6163059e-05 -1.8229375e-05 -389.57797 0 745700 -389.57797 -389.57797 -1.7701347e-07 -1.9416935e-07 -1.8601679e-07 -1.5085426e-07 -389.57797 0 745773 -389.57797 -389.57797 -4.0671843e-09 -2.7996123e-09 -3.605551e-09 -5.7963895e-09 -389.57797 0 Loop time of 0.370059 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 = -389.576850179 -389.577969664 -389.577969664 Force two-norm initial, final = 0.46048 1.24515e-11 Force max component initial, final = 0.361077 6.98091e-12 Final line search alpha, max atom move = 1 6.98091e-12 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30116 | 0.30116 | 0.30116 | 0.0 | 81.38 Neigh | 0.015221 | 0.015221 | 0.015221 | 0.0 | 4.11 Comm | 0.012804 | 0.012804 | 0.012804 | 0.0 | 3.46 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.13 Other | | 0.0403 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 745773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745773 -389.5459 -389.5459 290.38683 398.58415 99.873765 372.70259 -389.5459 0 745800 -389.54747 -389.54747 -49.762616 -34.637368 -72.401711 -42.248768 -389.54747 0 745900 -389.54769 -389.54769 2.4573735 2.765433 2.431663 2.1750244 -389.54769 0 746000 -389.5477 -389.5477 0.15957305 0.57430654 -0.1754397 0.079852314 -389.5477 0 746100 -389.5477 -389.5477 0.31742302 0.41350393 0.18593396 0.35283118 -389.5477 0 746200 -389.5477 -389.5477 -0.0044686349 0.012180178 0.081858623 -0.10744471 -389.5477 0 746300 -389.5477 -389.5477 0.031780179 0.029309489 0.029026049 0.037005 -389.5477 0 746400 -389.5477 -389.5477 -0.020641018 -0.10037468 -0.022489937 0.060941558 -389.5477 0 746500 -389.5477 -389.5477 -0.040453854 -0.03987403 -0.043497551 -0.03798998 -389.5477 0 746600 -389.5477 -389.5477 -3.0937304e-05 -4.4005013e-05 -2.9401869e-05 -1.9405031e-05 -389.5477 0 746700 -389.5477 -389.5477 1.3011637e-08 1.0859379e-08 6.5457994e-09 2.1629733e-08 -389.5477 0 746772 -389.5477 -389.5477 2.207229e-09 4.7578694e-09 8.9852005e-10 9.6529759e-10 -389.5477 0 Loop time of 0.778858 on 1 procs for 999 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.545901719 -389.547695901 -389.547695901 Force two-norm initial, final = 0.677196 1.28989e-11 Force max component initial, final = 0.480155 5.73154e-12 Final line search alpha, max atom move = 1 5.73154e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6286 | 0.6286 | 0.6286 | 0.0 | 80.71 Neigh | 0.015279 | 0.015279 | 0.015279 | 0.0 | 1.96 Comm | 0.048086 | 0.048086 | 0.048086 | 0.0 | 6.17 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.13 Other | | 0.08569 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 746772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746772 -389.52474 -389.52474 376.11863 594.66604 106.45573 427.23413 -389.52474 0 746800 -389.52696 -389.52696 -118.92838 -95.08281 -139.81674 -121.88559 -389.52696 0 746900 -389.5272 -389.5272 3.5429541 4.6434688 2.1891903 3.7962033 -389.5272 0 747000 -389.5272 -389.5272 0.61508387 0.62492128 0.42222868 0.79810166 -389.5272 0 747100 -389.5272 -389.5272 0.15173737 0.29567391 -0.13983249 0.29937068 -389.5272 0 747200 -389.5272 -389.5272 0.22527593 0.14513452 0.28532988 0.2453634 -389.5272 0 747300 -389.5272 -389.5272 0.043084802 0.053877248 0.050074459 0.025302698 -389.5272 0 747400 -389.5272 -389.5272 0.14882626 0.13403194 0.23759263 0.074854204 -389.5272 0 747500 -389.5272 -389.5272 0.0020820542 -0.012097035 0.021636756 -0.0032935586 -389.5272 0 747600 -389.5272 -389.5272 0.00067319672 0.00065304851 0.0006562383 0.00071030336 -389.5272 0 747686 -389.5272 -389.5272 2.2400731e-07 -2.5475477e-07 4.67619e-07 4.591577e-07 -389.5272 0 Loop time of 0.673037 on 1 procs for 914 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 = -389.524735015 -389.527200698 -389.527200698 Force two-norm initial, final = 0.899545 6.08963e-09 Force max component initial, final = 0.716665 1.13493e-09 Final line search alpha, max atom move = 1 1.13493e-09 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55691 | 0.55691 | 0.55691 | 0.0 | 82.75 Neigh | 0.020447 | 0.020447 | 0.020447 | 0.0 | 3.04 Comm | 0.0226 | 0.0226 | 0.0226 | 0.0 | 3.36 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.03 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.14 Other | | 0.07192 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14627 ave 14627 max 14627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14627 Ave neighs/atom = 126.095 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 : 747686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747686 -389.51575 -389.51575 273.72541 375.81385 73.595569 371.76681 -389.51575 0 747700 -389.51681 -389.51681 -9.9009407 -8.0349807 -15.446572 -6.2212699 -389.51681 0 747800 -389.51728 -389.51728 -1.9213423 -0.24938716 -2.92371 -2.5909296 -389.51728 0 747900 -389.51729 -389.51729 -0.25427929 -0.34046203 -0.48975231 0.067376471 -389.51729 0 748000 -389.51729 -389.51729 -0.93502285 -0.23344741 -1.3474321 -1.2241891 -389.51729 0 748100 -389.51729 -389.51729 0.22855049 0.32729174 -0.021836599 0.38019633 -389.51729 0 748200 -389.51729 -389.51729 -0.0002902549 -0.0014351325 -1.2371842e-05 0.0005767396 -389.51729 0 748300 -389.51729 -389.51729 -9.307112e-05 -4.5711724e-05 -0.0002158711 -1.7630532e-05 -389.51729 0 748354 -389.51729 -389.51729 -1.415989e-05 -6.3922798e-06 -2.216505e-05 -1.3922341e-05 -389.51729 0 Loop time of 0.507486 on 1 procs for 668 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 = -389.515753824 -389.517289933 -389.517289933 Force two-norm initial, final = 0.649194 7.35321e-08 Force max component initial, final = 0.453172 2.67464e-08 Final line search alpha, max atom move = 1 2.67464e-08 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4076 | 0.4076 | 0.4076 | 0.0 | 80.32 Neigh | 0.026478 | 0.026478 | 0.026478 | 0.0 | 5.22 Comm | 0.017763 | 0.017763 | 0.017763 | 0.0 | 3.50 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.14 Other | | 0.05483 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14619 ave 14619 max 14619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14619 Ave neighs/atom = 126.026 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 : 748354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748354 -389.50544 -389.50544 114.46883 10.538374 34.596078 298.27204 -389.50544 0 748400 -389.50613 -389.50613 20.151145 8.4978258 9.2498875 42.705721 -389.50613 0 748500 -389.50623 -389.50623 2.6493648 2.4365713 3.645258 1.8662652 -389.50623 0 748600 -389.50624 -389.50624 0.0029961496 0.020123878 -0.017542773 0.0064073439 -389.50624 0 748700 -389.50624 -389.50624 -0.0027182457 -0.080690404 0.037038979 0.035496688 -389.50624 0 748800 -389.50624 -389.50624 -0.00046068297 -0.00045589676 -0.00038256014 -0.000543592 -389.50624 0 748900 -389.50624 -389.50624 -4.7717089e-05 -8.1523312e-05 -3.3437762e-05 -2.8190194e-05 -389.50624 0 749000 -389.50624 -389.50624 1.9174277e-08 4.8939539e-08 -1.8775265e-09 1.0460819e-08 -389.50624 0 749086 -389.50624 -389.50624 7.0194394e-09 7.1160549e-09 5.4543294e-09 8.4879341e-09 -389.50624 0 Loop time of 0.732919 on 1 procs for 732 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.505437904 -389.506235597 -389.506235597 Force two-norm initial, final = 0.365329 1.91034e-11 Force max component initial, final = 0.359818 1.02367e-11 Final line search alpha, max atom move = 1 1.02367e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55723 | 0.55723 | 0.55723 | 0.0 | 76.03 Neigh | 0.039887 | 0.039887 | 0.039887 | 0.0 | 5.44 Comm | 0.03311 | 0.03311 | 0.03311 | 0.0 | 4.52 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.10 Other | | 0.1018 | | | 13.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 106 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 : 749086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749086 -389.4904 -389.4904 127.91775 11.364807 32.824808 339.56363 -389.4904 0 749100 -389.49105 -389.49105 -3.338235 -12.373904 -8.2277993 10.586999 -389.49105 0 749200 -389.49149 -389.49149 7.6541186 6.771001 8.5431349 7.6482198 -389.49149 0 749300 -389.49153 -389.49153 0.15960692 0.21100541 0.14652229 0.12129305 -389.49153 0 749400 -389.49153 -389.49153 0.27352761 0.31535429 0.26597958 0.23924896 -389.49153 0 749500 -389.49153 -389.49153 -0.045050807 -0.060719135 0.081505441 -0.15593873 -389.49153 0 749600 -389.49153 -389.49153 0.047472931 0.038065067 0.090721637 0.01363209 -389.49153 0 749700 -389.49153 -389.49153 -0.041197981 -0.086365099 -0.1286628 0.09143396 -389.49153 0 749800 -389.49153 -389.49153 0.0010665357 0.000152296 -0.0017851668 0.0048324779 -389.49153 0 749900 -389.49153 -389.49153 -0.0010609641 -0.0012308018 -0.00083429295 -0.0011177975 -389.49153 0 750000 -389.49153 -389.49153 -4.7279416e-06 -2.4734575e-05 -1.6126129e-05 2.6676879e-05 -389.49153 0 750100 -389.49153 -389.49153 -1.1281514e-07 -9.8543024e-08 -1.6094699e-07 -7.8955398e-08 -389.49153 0 750130 -389.49153 -389.49153 -4.1100438e-09 -7.3851516e-09 -7.7730468e-09 2.8280671e-09 -389.49153 0 Loop time of 1.19973 on 1 procs for 1044 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.490401435 -389.491532239 -389.491532239 Force two-norm initial, final = 0.414215 1.83315e-11 Force max component initial, final = 0.40972 9.38382e-12 Final line search alpha, max atom move = 1 9.38382e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95402 | 0.95402 | 0.95402 | 0.0 | 79.52 Neigh | 0.031769 | 0.031769 | 0.031769 | 0.0 | 2.65 Comm | 0.052505 | 0.052505 | 0.052505 | 0.0 | 4.38 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.08 Other | | 0.1602 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 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 : 750130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750130 -389.47363 -389.47363 161.12436 30.682028 36.596575 416.09448 -389.47363 0 750200 -389.47561 -389.47561 -17.093257 23.330977 15.187118 -89.797864 -389.47561 0 750300 -389.47592 -389.47592 -4.149287 -5.8189299 -2.5182793 -4.110652 -389.47592 0 750400 -389.47592 -389.47592 -2.0519725 -0.8527024 -1.828011 -3.4752043 -389.47592 0 750500 -389.47593 -389.47593 0.40396689 0.44225912 0.37504078 0.39460079 -389.47593 0 750600 -389.47593 -389.47593 -0.0016813929 -0.0017524479 -0.0017609285 -0.0015308023 -389.47593 0 750618 -389.47593 -389.47593 -0.00089130719 -0.00086701404 -0.00069825442 -0.0011086531 -389.47593 0 Loop time of 0.713342 on 1 procs for 488 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 = -389.47362869 -389.475934347 -389.475934347 Force two-norm initial, final = 0.507945 1.91562e-06 Force max component initial, final = 0.502217 1.33729e-06 Final line search alpha, max atom move = 1 1.33729e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55157 | 0.55157 | 0.55157 | 0.0 | 77.32 Neigh | 0.062655 | 0.062655 | 0.062655 | 0.0 | 8.78 Comm | 0.026165 | 0.026165 | 0.026165 | 0.0 | 3.67 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.07 Other | | 0.07236 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14577 ave 14577 max 14577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14577 Ave neighs/atom = 125.664 Neighbor list builds = 106 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 : 750618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750618 -389.46026 -389.46026 201.01048 48.993299 44.551276 509.48685 -389.46026 0 750700 -389.46428 -389.46428 38.543836 34.148452 46.524218 34.958837 -389.46428 0 750800 -389.46501 -389.46501 2.4581273 2.5067555 3.3725479 1.4950786 -389.46501 0 750900 -389.46502 -389.46502 -0.29087191 -0.36823802 0.48187756 -0.98625527 -389.46502 0 751000 -389.46503 -389.46503 -0.21542862 -1.3070406 1.2754177 -0.61466296 -389.46503 0 751100 -389.46503 -389.46503 -0.0905881 -0.22196284 0.077920324 -0.12772178 -389.46503 0 751200 -389.46503 -389.46503 -0.031798342 -0.054605081 -0.00065499592 -0.04013495 -389.46503 0 751300 -389.46503 -389.46503 -0.037966731 -0.041412559 0.0030264969 -0.075514131 -389.46503 0 751400 -389.46503 -389.46503 -0.012852305 -0.011829916 -0.012803855 -0.013923145 -389.46503 0 751500 -389.46503 -389.46503 2.0125864e-05 1.90779e-05 2.8298791e-05 1.3000901e-05 -389.46503 0 751542 -389.46503 -389.46503 -1.0819967e-06 8.7759268e-05 1.9621474e-05 -0.00011062673 -389.46503 0 Loop time of 0.709949 on 1 procs for 924 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 = -389.460260419 -389.465025725 -389.465025725 Force two-norm initial, final = 0.623235 1.73365e-07 Force max component initial, final = 0.615295 1.33482e-07 Final line search alpha, max atom move = 1 1.33482e-07 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56383 | 0.56383 | 0.56383 | 0.0 | 79.42 Neigh | 0.042268 | 0.042268 | 0.042268 | 0.0 | 5.95 Comm | 0.025541 | 0.025541 | 0.025541 | 0.0 | 3.60 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 0.14 Other | | 0.07714 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14545 ave 14545 max 14545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14545 Ave neighs/atom = 125.388 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 : 751542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751542 -389.45533 -389.45533 8.8934398 -164.54092 9.8682009 181.35304 -389.45533 0 751600 -389.45556 -389.45556 -5.3784006 -10.749253 -4.1621934 -1.223756 -389.45556 0 751700 -389.4556 -389.4556 -2.0660273 -2.118678 -3.2325882 -0.84681553 -389.4556 0 751800 -389.45561 -389.45561 -0.80166145 -1.2582016 -1.0104114 -0.13637142 -389.45561 0 751900 -389.45561 -389.45561 -0.04506956 0.45260341 -0.0078918805 -0.57992021 -389.45561 0 752000 -389.45561 -389.45561 -0.1105278 -0.12163401 -0.10616264 -0.10378675 -389.45561 0 752078 -389.45561 -389.45561 0.00038965882 0.002053501 -0.00033962766 -0.00054489686 -389.45561 0 Loop time of 0.379997 on 1 procs for 536 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 = -389.455334774 -389.455606093 -389.455606093 Force two-norm initial, final = 0.29745 2.62883e-06 Force max component initial, final = 0.219214 2.48307e-06 Final line search alpha, max atom move = 1 2.48307e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30897 | 0.30897 | 0.30897 | 0.0 | 81.31 Neigh | 0.016196 | 0.016196 | 0.016196 | 0.0 | 4.26 Comm | 0.013235 | 0.013235 | 0.013235 | 0.0 | 3.48 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.13 Other | | 0.04099 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14553 ave 14553 max 14553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14553 Ave neighs/atom = 125.457 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 : 752078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752078 -389.45073 -389.45073 -261.1089 -560.713 -42.394142 -180.21954 -389.45073 0 752100 -389.45177 -389.45177 -2.0291829 47.222084 -65.918314 12.608682 -389.45177 0 752200 -389.45187 -389.45187 -0.32839781 1.0963281 -0.18426734 -1.8972542 -389.45187 0 752300 -389.45187 -389.45187 0.040302556 0.31178845 -0.083111771 -0.10776901 -389.45187 0 752400 -389.45187 -389.45187 8.6304706e-06 0.00022271394 -0.00015477458 -4.2047947e-05 -389.45187 0 752500 -389.45187 -389.45187 -1.0036492e-07 1.9275488e-07 1.9021426e-07 -6.840639e-07 -389.45187 0 752528 -389.45187 -389.45187 -3.1400212e-08 -4.4364397e-08 -2.557167e-08 -2.426457e-08 -389.45187 0 Loop time of 0.339716 on 1 procs for 450 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.450730344 -389.451867646 -389.451867646 Force two-norm initial, final = 0.717492 1.25545e-10 Force max component initial, final = 0.677815 5.36442e-11 Final line search alpha, max atom move = 1 5.36442e-11 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27909 | 0.27909 | 0.27909 | 0.0 | 82.15 Neigh | 0.010289 | 0.010289 | 0.010289 | 0.0 | 3.03 Comm | 0.01166 | 0.01166 | 0.01166 | 0.0 | 3.43 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.13 Other | | 0.03813 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14553 ave 14553 max 14553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14553 Ave neighs/atom = 125.457 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 : 752528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752528 -389.457 -389.457 -257.59142 -503.51283 -41.912576 -227.34884 -389.457 0 752600 -389.45819 -389.45819 -0.46930216 -0.39663948 -0.5785578 -0.43270922 -389.45819 0 752700 -389.45821 -389.45821 0.1811505 0.43671475 0.043485733 0.063251029 -389.45821 0 752800 -389.45821 -389.45821 -0.00073995369 0.00048190274 0.003801184 -0.0065029478 -389.45821 0 752900 -389.45821 -389.45821 8.4261997e-06 -0.0053779501 0.0055057306 -0.00010250193 -389.45821 0 752990 -389.45821 -389.45821 9.6799301e-08 1.0409532e-07 9.6463441e-08 8.9839143e-08 -389.45821 0 Loop time of 0.321413 on 1 procs for 462 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 = -389.457000344 -389.458207301 -389.458207301 Force two-norm initial, final = 0.673824 5.36471e-10 Force max component initial, final = 0.608413 1.53025e-10 Final line search alpha, max atom move = 1 1.53025e-10 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26959 | 0.26959 | 0.26959 | 0.0 | 83.88 Neigh | 0.0037744 | 0.0037744 | 0.0037744 | 0.0 | 1.17 Comm | 0.010743 | 0.010743 | 0.010743 | 0.0 | 3.34 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.14 Other | | 0.03677 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14553 ave 14553 max 14553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14553 Ave neighs/atom = 125.457 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 : 752990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752990 -389.46833 -389.46833 -168.43707 -306.17987 -21.786426 -177.34492 -389.46833 0 753000 -389.46879 -389.46879 -21.070333 10.645133 -44.313608 -29.542525 -389.46879 0 753100 -389.46897 -389.46897 -4.0508003 -1.4083418 -6.8191945 -3.9248645 -389.46897 0 753200 -389.46897 -389.46897 0.43730518 0.80729842 0.02727435 0.47734279 -389.46897 0 753300 -389.46897 -389.46897 0.016580746 0.0013048508 0.019202763 0.029234625 -389.46897 0 753341 -389.46897 -389.46897 -0.011058895 -0.039793575 0.0051271875 0.0014897037 -389.46897 0 Loop time of 0.248444 on 1 procs for 351 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 = -389.468331226 -389.468969089 -389.468969089 Force two-norm initial, final = 0.432048 5.13643e-05 Force max component initial, final = 0.369822 4.80685e-05 Final line search alpha, max atom move = 1 4.80685e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2043 | 0.2043 | 0.2043 | 0.0 | 82.23 Neigh | 0.0072503 | 0.0072503 | 0.0072503 | 0.0 | 2.92 Comm | 0.0085907 | 0.0085907 | 0.0085907 | 0.0 | 3.46 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.15 Other | | 0.02787 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14553 ave 14553 max 14553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14553 Ave neighs/atom = 125.457 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 : 753341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753341 -389.47795 -389.47795 -91.133677 -161.68811 -0.71494174 -110.99798 -389.47795 0 753400 -389.47818 -389.47818 -13.946831 -15.346381 -11.67251 -14.821601 -389.47818 0 753500 -389.47819 -389.47819 -0.008411875 0.0058941684 -0.010827293 -0.0203025 -389.47819 0 753600 -389.47819 -389.47819 -0.018835481 -0.02008839 -0.021115918 -0.015302135 -389.47819 0 753661 -389.47819 -389.47819 0.0019857026 -0.0009198258 0.0044007253 0.0024762082 -389.47819 0 Loop time of 0.228058 on 1 procs for 320 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 = -389.477946164 -389.47818665 -389.47818665 Force two-norm initial, final = 0.239574 7.18032e-06 Force max component initial, final = 0.195247 5.31279e-06 Final line search alpha, max atom move = 1 5.31279e-06 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18949 | 0.18949 | 0.18949 | 0.0 | 83.09 Neigh | 0.0043249 | 0.0043249 | 0.0043249 | 0.0 | 1.90 Comm | 0.007812 | 0.007812 | 0.007812 | 0.0 | 3.43 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.03 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.15 Other | | 0.02604 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14585 ave 14585 max 14585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14585 Ave neighs/atom = 125.733 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 : 753661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753661 -389.4818 -389.4818 -28.495359 -67.993112 21.300947 -38.793913 -389.4818 0 753700 -389.48183 -389.48183 -0.95665757 -0.070304649 -3.5017951 0.702127 -389.48183 0 753800 -389.48183 -389.48183 0.007593145 0.014942315 -0.12239541 0.13023253 -389.48183 0 753860 -389.48183 -389.48183 -0.021124221 -0.012414255 -0.02432876 -0.026629648 -389.48183 0 Loop time of 0.15455 on 1 procs for 199 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 = -389.481798982 -389.481830518 -389.481830518 Force two-norm initial, final = 0.0987748 4.64228e-05 Force max component initial, final = 0.0820942 3.21521e-05 Final line search alpha, max atom move = 1 3.21521e-05 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12339 | 0.12339 | 0.12339 | 0.0 | 79.84 Neigh | 0.0080342 | 0.0080342 | 0.0080342 | 0.0 | 5.20 Comm | 0.0054827 | 0.0054827 | 0.0054827 | 0.0 | 3.55 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.14 Other | | 0.0174 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14599 ave 14599 max 14599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14599 Ave neighs/atom = 125.853 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 : 753860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753860 -389.47757 -389.47757 30.280265 -0.83465304 47.631575 44.043874 -389.47757 0 753900 -389.4776 -389.4776 1.9304974 2.3781916 2.3969464 1.0163541 -389.4776 0 754000 -389.4776 -389.4776 0.082688712 -0.089384276 0.20782627 0.12962414 -389.4776 0 754100 -389.4776 -389.4776 0.24965838 -0.004218257 0.51058941 0.24260398 -389.4776 0 754200 -389.4776 -389.4776 0.20574643 -0.0144922 0.39823347 0.23349804 -389.4776 0 754300 -389.4776 -389.4776 0.0014877572 0.00056975596 0.0016114289 0.0022820868 -389.4776 0 754306 -389.4776 -389.4776 0.0017882803 0.0011412428 0.0056849219 -0.001461324 -389.4776 0 Loop time of 0.303955 on 1 procs for 446 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.477565651 -389.477602194 -389.477602194 Force two-norm initial, final = 0.0796584 8.00115e-06 Force max component initial, final = 0.0575074 6.86364e-06 Final line search alpha, max atom move = 1 6.86364e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25549 | 0.25549 | 0.25549 | 0.0 | 84.05 Neigh | 0.0030105 | 0.0030105 | 0.0030105 | 0.0 | 0.99 Comm | 0.010453 | 0.010453 | 0.010453 | 0.0 | 3.44 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.14 Other | | 0.03448 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14575 ave 14575 max 14575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14575 Ave neighs/atom = 125.647 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 : 754306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754306 -389.4646 -389.4646 93.294667 59.016732 81.952423 138.91485 -389.4646 0 754400 -389.46495 -389.46495 9.716545 7.3282181 12.17844 9.6429772 -389.46495 0 754500 -389.46495 -389.46495 0.0026426868 0.062528172 0.026398239 -0.080998351 -389.46495 0 754600 -389.46495 -389.46495 0.14943815 0.16286987 0.12154882 0.16389578 -389.46495 0 754700 -389.46495 -389.46495 -0.00028646277 -0.00040890248 -0.00062932969 0.00017884385 -389.46495 0 754729 -389.46495 -389.46495 0.00064930425 -0.00076312156 0.0011595622 0.0015514721 -389.46495 0 Loop time of 0.315452 on 1 procs for 423 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 = -389.464601227 -389.464947676 -389.464947676 Force two-norm initial, final = 0.212324 3.30512e-06 Force max component initial, final = 0.167725 1.87327e-06 Final line search alpha, max atom move = 1 1.87327e-06 Iterations, force evaluations = 423 845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25363 | 0.25363 | 0.25363 | 0.0 | 80.40 Neigh | 0.015279 | 0.015279 | 0.015279 | 0.0 | 4.84 Comm | 0.0112 | 0.0112 | 0.0112 | 0.0 | 3.55 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.14 Other | | 0.03482 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 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 : 754729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754729 -389.44433 -389.44433 164.03771 126.72745 127.68602 237.69967 -389.44433 0 754800 -389.44534 -389.44534 0.89732075 0.43176227 -8.7594609 11.019661 -389.44534 0 754900 -389.44536 -389.44536 0.79034093 1.2837312 0.7843897 0.30290192 -389.44536 0 755000 -389.44536 -389.44536 -0.043426048 -0.060724592 0.0055067641 -0.075060316 -389.44536 0 755100 -389.44536 -389.44536 -0.046637596 -0.21458014 -0.097424237 0.17209159 -389.44536 0 755200 -389.44536 -389.44536 -0.051164786 -0.10070042 -0.039240499 -0.013553439 -389.44536 0 755300 -389.44536 -389.44536 -0.002005961 -0.0070329315 -0.00018874709 0.0012037956 -389.44536 0 755400 -389.44536 -389.44536 -0.00024994964 -0.00033468861 -0.00032496275 -9.019755e-05 -389.44536 0 755500 -389.44536 -389.44536 1.2511479e-08 1.4821615e-08 1.2477418e-08 1.0235403e-08 -389.44536 0 755553 -389.44536 -389.44536 -1.5670317e-08 3.5215632e-07 -6.3594611e-07 2.3677884e-07 -389.44536 0 Loop time of 0.854328 on 1 procs for 824 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 = -389.444327944 -389.445356851 -389.445356851 Force two-norm initial, final = 0.368528 9.29697e-10 Force max component initial, final = 0.287039 7.68117e-10 Final line search alpha, max atom move = 1 7.68117e-10 Iterations, force evaluations = 824 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71311 | 0.71311 | 0.71311 | 0.0 | 83.47 Neigh | 0.022 | 0.022 | 0.022 | 0.0 | 2.58 Comm | 0.034455 | 0.034455 | 0.034455 | 0.0 | 4.03 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.10 Other | | 0.08375 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 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 : 755553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755553 -389.42068 -389.42068 237.12909 213.41724 186.28448 311.68554 -389.42068 0 755600 -389.42259 -389.42259 5.3786992 -12.107302 62.655645 -34.412246 -389.42259 0 755700 -389.4227 -389.4227 -0.066024026 0.33051218 -0.43159406 -0.096990192 -389.4227 0 755800 -389.4227 -389.4227 0.802897 0.46837987 1.1738535 0.76645768 -389.4227 0 755900 -389.4227 -389.4227 0.066607248 0.25437019 -0.023964707 -0.03058374 -389.4227 0 756000 -389.4227 -389.4227 0.12698272 0.10769466 0.14238637 0.13086715 -389.4227 0 756095 -389.4227 -389.4227 -0.0046951194 -0.0070404209 -0.0081826607 0.0011377233 -389.4227 0 Loop time of 0.401458 on 1 procs for 542 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 = -389.420683702 -389.422702492 -389.422702492 Force two-norm initial, final = 0.52051 1.6597e-05 Force max component initial, final = 0.37648 9.88708e-06 Final line search alpha, max atom move = 1 9.88708e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31836 | 0.31836 | 0.31836 | 0.0 | 79.30 Neigh | 0.024557 | 0.024557 | 0.024557 | 0.0 | 6.12 Comm | 0.014568 | 0.014568 | 0.014568 | 0.0 | 3.63 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.13 Other | | 0.04335 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14528 ave 14528 max 14528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14528 Ave neighs/atom = 125.241 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 : 756095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756095 -389.39987 -389.39987 308.231 317.30711 250.35512 357.03078 -389.39987 0 756100 -389.40198 -389.40198 -20.464017 0.93849325 -90.243167 27.912622 -389.40198 0 756200 -389.40297 -389.40297 0.016279298 0.91823245 -0.8487708 -0.020623757 -389.40297 0 756300 -389.40299 -389.40299 -0.17793953 -0.057189512 -0.2653067 -0.21132238 -389.40299 0 756400 -389.40299 -389.40299 -0.14937779 -0.078025029 -0.2007559 -0.16935244 -389.40299 0 756500 -389.40299 -389.40299 -0.010238993 -0.0019712652 -0.0061438244 -0.022601889 -389.40299 0 756600 -389.40299 -389.40299 -0.0099018397 -0.015247269 0.0025722233 -0.017030473 -389.40299 0 756700 -389.40299 -389.40299 -0.00065153256 -0.0065934063 -0.0011604522 0.0057992609 -389.40299 0 756800 -389.40299 -389.40299 8.2450386e-08 0.00032423799 -0.00019729021 -0.00012670042 -389.40299 0 756869 -389.40299 -389.40299 6.145146e-06 -1.5996169e-06 -5.9749415e-06 2.6009996e-05 -389.40299 0 Loop time of 0.695534 on 1 procs for 774 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.399870246 -389.402987088 -389.402987088 Force two-norm initial, final = 0.66548 3.23816e-08 Force max component initial, final = 0.431427 3.14378e-08 Final line search alpha, max atom move = 1 3.14378e-08 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56315 | 0.56315 | 0.56315 | 0.0 | 80.97 Neigh | 0.033093 | 0.033093 | 0.033093 | 0.0 | 4.76 Comm | 0.020443 | 0.020443 | 0.020443 | 0.0 | 2.94 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.11 Other | | 0.07792 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14528 ave 14528 max 14528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14528 Ave neighs/atom = 125.241 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 : 756869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756869 -389.3874 -389.3874 313.63348 328.45385 258.15153 354.29507 -389.3874 0 756900 -389.39028 -389.39028 -7.9815109 -11.880568 -7.4201616 -4.6438027 -389.39028 0 757000 -389.3906 -389.3906 -1.4185746 -6.4019485 6.8481416 -4.7019168 -389.3906 0 757100 -389.39061 -389.39061 0.4024025 0.77383131 -0.65500024 1.0883764 -389.39061 0 757200 -389.39061 -389.39061 0.68027901 0.67076005 -0.32129025 1.6913672 -389.39061 0 757300 -389.39061 -389.39061 0.013285907 0.015362933 -0.077427754 0.10192254 -389.39061 0 757400 -389.39061 -389.39061 -0.0025628695 -0.010927053 -0.0039044894 0.0071429336 -389.39061 0 757441 -389.39061 -389.39061 -1.7903889e-05 -0.00013305644 -3.2577924e-06 8.2602564e-05 -389.39061 0 Loop time of 0.432363 on 1 procs for 572 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.387396091 -389.390607535 -389.390607535 Force two-norm initial, final = 0.67644 2.32465e-07 Force max component initial, final = 0.428364 1.60943e-07 Final line search alpha, max atom move = 1 1.60943e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34564 | 0.34564 | 0.34564 | 0.0 | 79.94 Neigh | 0.021118 | 0.021118 | 0.021118 | 0.0 | 4.88 Comm | 0.015754 | 0.015754 | 0.015754 | 0.0 | 3.64 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.15 Other | | 0.0491 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 757441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757441 -389.37866 -389.37866 161.40609 93.864708 145.22758 245.12598 -389.37866 0 757500 -389.3803 -389.3803 -28.902534 -11.244194 -46.522062 -28.941345 -389.3803 0 757600 -389.38034 -389.38034 0.75436697 1.5542973 -0.18764365 0.89644728 -389.38034 0 757700 -389.38034 -389.38034 0.39841486 0.72772017 0.43084197 0.036682429 -389.38034 0 757800 -389.38034 -389.38034 0.016421169 -0.54737861 0.16423811 0.43240401 -389.38034 0 757900 -389.38034 -389.38034 -0.030201469 0.028689634 -0.1013703 -0.017923746 -389.38034 0 757957 -389.38034 -389.38034 0.024897982 0.036845307 0.016919562 0.020929077 -389.38034 0 Loop time of 0.413789 on 1 procs for 516 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 = -389.378658261 -389.380336399 -389.380336399 Force two-norm initial, final = 0.37708 5.88695e-05 Force max component initial, final = 0.296542 4.45923e-05 Final line search alpha, max atom move = 1 4.45923e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3392 | 0.3392 | 0.3392 | 0.0 | 81.97 Neigh | 0.016659 | 0.016659 | 0.016659 | 0.0 | 4.03 Comm | 0.013714 | 0.013714 | 0.013714 | 0.0 | 3.31 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.14 Other | | 0.04355 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 37 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757957 -389.3653 -389.3653 114.02068 22.440429 131.432 188.18961 -389.3653 0 758000 -389.3665 -389.3665 -33.068571 -69.266191 1.5850926 -31.524616 -389.3665 0 758100 -389.36663 -389.36663 -0.095805035 -0.79399952 0.20299842 0.30358599 -389.36663 0 758200 -389.36663 -389.36663 -0.45206281 -0.26919503 -0.85772606 -0.22926733 -389.36663 0 758300 -389.36663 -389.36663 -0.99881255 -1.6600425 -1.0278998 -0.30849537 -389.36663 0 758400 -389.36663 -389.36663 -0.076177929 -0.1926715 -0.021570478 -0.014291807 -389.36663 0 758500 -389.36663 -389.36663 -0.021888322 0.00077466842 -0.039833646 -0.026605988 -389.36663 0 758528 -389.36663 -389.36663 -0.014573424 -0.018355995 -0.0079909701 -0.017373307 -389.36663 0 Loop time of 0.644799 on 1 procs for 571 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 = -389.365296343 -389.366631418 -389.366631418 Force two-norm initial, final = 0.293958 3.8075e-05 Force max component initial, final = 0.227738 2.22233e-05 Final line search alpha, max atom move = 1 2.22233e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51912 | 0.51912 | 0.51912 | 0.0 | 80.51 Neigh | 0.022603 | 0.022603 | 0.022603 | 0.0 | 3.51 Comm | 0.027787 | 0.027787 | 0.027787 | 0.0 | 4.31 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.08 Other | | 0.07465 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14468 ave 14468 max 14468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14468 Ave neighs/atom = 124.724 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 : 758528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758528 -389.34933 -389.34933 121.24228 36.677694 161.28357 165.76558 -389.34933 0 758600 -389.35064 -389.35064 8.3198455 11.594224 4.506062 8.859251 -389.35064 0 758700 -389.35068 -389.35068 -0.49336716 -0.54399394 -0.18423727 -0.75187027 -389.35068 0 758800 -389.35068 -389.35068 -0.063922729 0.060524491 -0.0035871586 -0.24870552 -389.35068 0 758900 -389.35068 -389.35068 -0.034387578 -0.27978887 0.21680559 -0.040179452 -389.35068 0 759000 -389.35068 -389.35068 -0.00086706358 -0.0011181272 0.00039632308 -0.0018793866 -389.35068 0 759100 -389.35068 -389.35068 -0.00083591971 -0.00030973591 0.0041032854 -0.0063013086 -389.35068 0 759200 -389.35068 -389.35068 -8.0813237e-05 -0.00023399385 0.00043373528 -0.00044218115 -389.35068 0 759300 -389.35068 -389.35068 2.0077779e-09 1.9506876e-06 -1.7529519e-06 -1.9171232e-07 -389.35068 0 759353 -389.35068 -389.35068 -4.1269138e-09 -2.9932842e-08 1.400855e-08 3.5435508e-09 -389.35068 0 Loop time of 0.81324 on 1 procs for 825 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.349334531 -389.350683464 -389.350683464 Force two-norm initial, final = 0.297981 1.33734e-10 Force max component initial, final = 0.200659 3.62513e-11 Final line search alpha, max atom move = 1 3.62513e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66494 | 0.66494 | 0.66494 | 0.0 | 81.76 Neigh | 0.040003 | 0.040003 | 0.040003 | 0.0 | 4.92 Comm | 0.020637 | 0.020637 | 0.020637 | 0.0 | 2.54 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.11 Other | | 0.08662 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 19 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 : 759353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759353 -389.33318 -389.33318 140.64823 67.419469 191.74104 162.78417 -389.33318 0 759400 -389.3345 -389.3345 3.4094779 2.5528391 4.2813171 3.3942776 -389.3345 0 759500 -389.33463 -389.33463 -4.7928164 -3.7702425 -6.5496123 -4.0585946 -389.33463 0 759600 -389.33463 -389.33463 -0.76825256 -0.23130523 -1.3876278 -0.68582468 -389.33463 0 759700 -389.33463 -389.33463 -0.28005568 -0.16400644 -0.052356357 -0.62380423 -389.33463 0 759800 -389.33463 -389.33463 0.0029541626 0.010269507 0.0037803874 -0.0051874067 -389.33463 0 759900 -389.33463 -389.33463 0.00074541127 0.0016870402 0.00020342317 0.00034577044 -389.33463 0 760000 -389.33463 -389.33463 -3.127892e-05 -6.9379762e-05 1.2922163e-05 -3.7379163e-05 -389.33463 0 760022 -389.33463 -389.33463 1.1333992e-07 -9.3100674e-06 1.0120056e-05 -4.6996832e-07 -389.33463 0 Loop time of 0.637967 on 1 procs for 669 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.333180379 -389.334628769 -389.334628769 Force two-norm initial, final = 0.32812 1.70168e-08 Force max component initial, final = 0.232179 1.22574e-08 Final line search alpha, max atom move = 1 1.22574e-08 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50833 | 0.50833 | 0.50833 | 0.0 | 79.68 Neigh | 0.032214 | 0.032214 | 0.032214 | 0.0 | 5.05 Comm | 0.018303 | 0.018303 | 0.018303 | 0.0 | 2.87 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.11 Other | | 0.07827 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14446 ave 14446 max 14446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14446 Ave neighs/atom = 124.534 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 : 760022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760022 -389.33758 -389.33758 -12.221558 -2.4425916 11.364155 -45.586236 -389.33758 0 760100 -389.3376 -389.3376 0.10666998 0.22514065 0.22062327 -0.12575398 -389.3376 0 760200 -389.3376 -389.3376 -0.012716974 -0.010939335 -0.001619298 -0.02559229 -389.3376 0 760300 -389.3376 -389.3376 -0.00038340899 -0.00037321165 -0.00034904826 -0.00042796704 -389.3376 0 760387 -389.3376 -389.3376 1.7109621e-05 8.4206586e-06 2.4255046e-05 1.8653158e-05 -389.3376 0 Loop time of 0.293594 on 1 procs for 365 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 = -389.337575046 -389.337601776 -389.337601776 Force two-norm initial, final = 0.0573757 3.99865e-08 Force max component initial, final = 0.055223 2.938e-08 Final line search alpha, max atom move = 1 2.938e-08 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.242 | 0.242 | 0.242 | 0.0 | 82.43 Neigh | 0.0062623 | 0.0062623 | 0.0062623 | 0.0 | 2.13 Comm | 0.010258 | 0.010258 | 0.010258 | 0.0 | 3.49 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.15 Other | | 0.03459 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760387 -389.32203 -389.32203 143.62576 110.38106 162.78573 157.71049 -389.32203 0 760400 -389.32289 -389.32289 9.0089751 -0.062371273 13.683854 13.405442 -389.32289 0 760500 -389.32334 -389.32334 -0.22702931 -4.3408859 2.1388698 1.5209281 -389.32334 0 760600 -389.32337 -389.32337 -0.93091819 -1.2736507 -1.0730324 -0.44607146 -389.32337 0 760700 -389.32338 -389.32338 -2.2888737 -1.9365564 -3.3375934 -1.5924711 -389.32338 0 760800 -389.32338 -389.32338 -0.54231434 -0.68210252 -0.37312192 -0.57171857 -389.32338 0 760900 -389.32338 -389.32338 0.17534284 0.16859178 0.20330955 0.15412719 -389.32338 0 760963 -389.32338 -389.32338 -0.022530201 -0.027502543 -0.021007823 -0.019080239 -389.32338 0 Loop time of 0.547253 on 1 procs for 576 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 = -389.322031146 -389.323380503 -389.323380503 Force two-norm initial, final = 0.316512 4.80644e-05 Force max component initial, final = 0.197189 3.33321e-05 Final line search alpha, max atom move = 1 3.33321e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43466 | 0.43466 | 0.43466 | 0.0 | 79.43 Neigh | 0.040707 | 0.040707 | 0.040707 | 0.0 | 7.44 Comm | 0.018013 | 0.018013 | 0.018013 | 0.0 | 3.29 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.12 Other | | 0.05308 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14407 Ave neighs/atom = 124.198 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 : 760963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760963 -389.31123 -389.31123 167.65474 184.96519 124.315 193.68402 -389.31123 0 761000 -389.31252 -389.31252 -24.680948 -25.728793 -22.342749 -25.971301 -389.31252 0 761100 -389.31288 -389.31288 -0.16735827 -0.16577343 -1.3159583 0.97965696 -389.31288 0 761200 -389.31289 -389.31289 -0.18161668 -0.15598158 -0.22946103 -0.15940743 -389.31289 0 761300 -389.31289 -389.31289 -0.0031946024 -0.0040946845 0.058061473 -0.063550596 -389.31289 0 761400 -389.31289 -389.31289 -0.00079455151 -0.0010857737 -0.0010480705 -0.00024981028 -389.31289 0 761500 -389.31289 -389.31289 4.7152431e-06 4.8068128e-06 1.4973057e-06 7.8416108e-06 -389.31289 0 761507 -389.31289 -389.31289 -9.4628688e-07 1.9300708e-06 -1.8470438e-05 1.3701506e-05 -389.31289 0 Loop time of 0.693107 on 1 procs for 544 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 = -389.311232553 -389.312887597 -389.312887597 Force two-norm initial, final = 0.366318 2.80363e-08 Force max component initial, final = 0.234719 2.23986e-08 Final line search alpha, max atom move = 1 2.23986e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54588 | 0.54588 | 0.54588 | 0.0 | 78.76 Neigh | 0.035381 | 0.035381 | 0.035381 | 0.0 | 5.10 Comm | 0.016876 | 0.016876 | 0.016876 | 0.0 | 2.43 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.09 Other | | 0.09424 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 88 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 : 761507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761507 -389.3074 -389.3074 229.07823 300.18345 98.982856 288.06838 -389.3074 0 761600 -389.30997 -389.30997 8.3278515 9.193879 5.0644312 10.725244 -389.30997 0 761700 -389.31012 -389.31012 -3.1044847 -5.3971148 -3.0334517 -0.8828876 -389.31012 0 761800 -389.31012 -389.31012 -0.60454443 -0.99535655 0.68003168 -1.4983084 -389.31012 0 761900 -389.31012 -389.31012 0.037885545 -0.1577299 0.22188366 0.049502881 -389.31012 0 762000 -389.31012 -389.31012 -0.20013169 -0.25779444 -0.26253707 -0.080063563 -389.31012 0 762100 -389.31012 -389.31012 -0.00013865127 0.00067738484 -9.0813764e-05 -0.0010025249 -389.31012 0 762124 -389.31012 -389.31012 0.0038602353 0.0078110209 0.0013939287 0.0023757563 -389.31012 0 Loop time of 0.566673 on 1 procs for 617 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.307398743 -389.310124692 -389.310124692 Force two-norm initial, final = 0.52484 1.01337e-05 Force max component initial, final = 0.363981 9.47685e-06 Final line search alpha, max atom move = 1 9.47685e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45753 | 0.45753 | 0.45753 | 0.0 | 80.74 Neigh | 0.036106 | 0.036106 | 0.036106 | 0.0 | 6.37 Comm | 0.018108 | 0.018108 | 0.018108 | 0.0 | 3.20 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.12 Other | | 0.05411 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 762124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762124 -389.31517 -389.31517 244.88618 321.79495 48.658949 364.20465 -389.31517 0 762200 -389.31759 -389.31759 -87.617887 -88.706876 -96.468263 -77.678522 -389.31759 0 762300 -389.31766 -389.31766 -3.1358837 -4.2000804 -1.0276556 -4.1799151 -389.31766 0 762400 -389.31766 -389.31766 -2.4342142 -4.359065 -1.7275447 -1.2160329 -389.31766 0 762500 -389.31767 -389.31767 11.370863 9.4541495 13.302976 11.355463 -389.31767 0 762600 -389.31767 -389.31767 0.10166053 0.059636873 0.082783052 0.16256166 -389.31767 0 762700 -389.31767 -389.31767 0.15806942 0.18140588 0.16788009 0.1249223 -389.31767 0 762800 -389.31767 -389.31767 0.10692006 0.0038666749 0.0418869 0.27500661 -389.31767 0 762900 -389.31767 -389.31767 0.012575162 0.011702856 0.014278227 0.011744404 -389.31767 0 762970 -389.31767 -389.31767 7.3927785e-05 7.8124077e-05 0.00011425314 2.9406134e-05 -389.31767 0 Loop time of 1.00265 on 1 procs for 846 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 = -389.315168259 -389.317671905 -389.317671905 Force two-norm initial, final = 0.597144 3.60035e-07 Force max component initial, final = 0.441933 1.38775e-07 Final line search alpha, max atom move = 1 1.38775e-07 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8195 | 0.8195 | 0.8195 | 0.0 | 81.73 Neigh | 0.033286 | 0.033286 | 0.033286 | 0.0 | 3.32 Comm | 0.023796 | 0.023796 | 0.023796 | 0.0 | 2.37 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.09 Other | | 0.125 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 762970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762970 -389.3265 -389.3265 90.187861 59.292775 1.7302181 209.54059 -389.3265 0 763000 -389.32683 -389.32683 -3.1266296 -3.1517762 -3.2882122 -2.9399006 -389.32683 0 763100 -389.32693 -389.32693 -0.088463589 0.27856555 0.89363827 -1.4375946 -389.32693 0 763200 -389.32693 -389.32693 -0.10662868 -0.11648262 -0.0822928 -0.12111062 -389.32693 0 763300 -389.32693 -389.32693 -0.17236761 -0.55181513 -0.11740839 0.15212069 -389.32693 0 763379 -389.32693 -389.32693 0.018788733 0.055816257 0.0013020341 -0.00075209242 -389.32693 0 Loop time of 0.430716 on 1 procs for 409 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.326501582 -389.326926294 -389.326926294 Force two-norm initial, final = 0.266058 6.79215e-05 Force max component initial, final = 0.254414 6.77838e-05 Final line search alpha, max atom move = 1 6.77838e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33247 | 0.33247 | 0.33247 | 0.0 | 77.19 Neigh | 0.055188 | 0.055188 | 0.055188 | 0.0 | 12.81 Comm | 0.011091 | 0.011091 | 0.011091 | 0.0 | 2.58 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.09 Other | | 0.03151 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 763379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763379 -389.33139 -389.33139 25.886739 11.237715 -1.7534782 68.175981 -389.33139 0 763400 -389.33142 -389.33142 -0.8635993 -1.5828636 -0.68725742 -0.32067687 -389.33142 0 763500 -389.33143 -389.33143 0.050065976 0.27122236 -0.041039227 -0.079985208 -389.33143 0 763600 -389.33143 -389.33143 0.077224963 0.3515239 -0.041858558 -0.07799045 -389.33143 0 763700 -389.33143 -389.33143 -0.021468725 -0.13254057 0.033138129 0.034996265 -389.33143 0 763800 -389.33143 -389.33143 -0.00010429448 0.0023605992 -0.0077181148 0.0050446321 -389.33143 0 763900 -389.33143 -389.33143 -0.0001727764 -0.00024490583 -0.00012872002 -0.00014470335 -389.33143 0 763938 -389.33143 -389.33143 -3.4213229e-07 4.23732e-06 -5.005166e-06 -2.5855095e-07 -389.33143 0 Loop time of 0.388588 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 = -389.331394344 -389.331430356 -389.331430356 Force two-norm initial, final = 0.0844361 1.37866e-08 Force max component initial, final = 0.0827912 6.07865e-09 Final line search alpha, max atom move = 1 6.07865e-09 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3236 | 0.3236 | 0.3236 | 0.0 | 83.28 Neigh | 0.0057538 | 0.0057538 | 0.0057538 | 0.0 | 1.48 Comm | 0.013478 | 0.013478 | 0.013478 | 0.0 | 3.47 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.15 Other | | 0.04507 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 763938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763938 -389.33025 -389.33025 -11.310303 -0.48958919 -2.8920676 -30.549253 -389.33025 0 764000 -389.33026 -389.33026 -0.17748703 -0.17942897 -0.15424686 -0.19878527 -389.33026 0 764100 -389.33026 -389.33026 -0.45489402 -0.32431104 -0.39408519 -0.64628582 -389.33026 0 764200 -389.33026 -389.33026 -0.13098693 -0.13229122 -0.18519226 -0.075477311 -389.33026 0 764300 -389.33026 -389.33026 1.4187715e-05 -0.057424286 -0.015333491 0.072800341 -389.33026 0 764363 -389.33026 -389.33026 -7.535684e-05 0.0010344059 -0.0019470895 0.00068661307 -389.33026 0 Loop time of 0.521506 on 1 procs for 425 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 = -389.330252548 -389.33025946 -389.33025946 Force two-norm initial, final = 0.0374677 3.07144e-06 Force max component initial, final = 0.0371 2.36453e-06 Final line search alpha, max atom move = 1 2.36453e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45651 | 0.45651 | 0.45651 | 0.0 | 87.54 Neigh | 0.0047753 | 0.0047753 | 0.0047753 | 0.0 | 0.92 Comm | 0.025285 | 0.025285 | 0.025285 | 0.0 | 4.85 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.01 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.09 Other | | 0.03442 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 764363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764363 -389.32318 -389.32318 -32.522467 -8.7852967 -4.6386697 -84.143433 -389.32318 0 764400 -389.32324 -389.32324 11.261756 14.769286 8.482642 10.533341 -389.32324 0 764500 -389.32325 -389.32325 0.013627811 1.2943058e-06 0.016593921 0.024288217 -389.32325 0 764600 -389.32325 -389.32325 0.010191324 0.0073601166 0.021353331 0.0018605255 -389.32325 0 764664 -389.32325 -389.32325 0.0077432263 0.0016697769 0.019108389 0.0024515132 -389.32325 0 Loop time of 0.230062 on 1 procs for 301 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 = -389.323184141 -389.323250094 -389.323250094 Force two-norm initial, final = 0.103569 2.82114e-05 Force max component initial, final = 0.102184 2.32029e-05 Final line search alpha, max atom move = 1 2.32029e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18216 | 0.18216 | 0.18216 | 0.0 | 79.18 Neigh | 0.014024 | 0.014024 | 0.014024 | 0.0 | 6.10 Comm | 0.0084329 | 0.0084329 | 0.0084329 | 0.0 | 3.67 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.02 Modify | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.14 Other | | 0.02507 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 764664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764664 -389.31126 -389.31126 -101.97858 -122.9278 -15.079711 -167.92824 -389.31126 0 764700 -389.31164 -389.31164 11.591219 11.226405 -20.740428 44.287679 -389.31164 0 764800 -389.31171 -389.31171 -0.19002818 0.22158433 2.1703562 -2.9620251 -389.31171 0 764900 -389.31172 -389.31172 -0.21293162 -0.26156573 -0.26255916 -0.11466997 -389.31172 0 765000 -389.31172 -389.31172 -0.017856918 -0.054245252 0.038158669 -0.037484171 -389.31172 0 765100 -389.31172 -389.31172 -0.0061287716 -0.017489135 -0.0011718037 0.00027462373 -389.31172 0 765200 -389.31172 -389.31172 -8.40148e-05 -8.8312554e-05 -9.0632822e-05 -7.3099023e-05 -389.31172 0 765247 -389.31172 -389.31172 5.3462982e-06 0.00010779408 -9.5860914e-06 -8.2169092e-05 -389.31172 0 Loop time of 0.41235 on 1 procs for 583 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.311263025 -389.311717313 -389.311717313 Force two-norm initial, final = 0.255238 1.68324e-07 Force max component initial, final = 0.203919 1.30868e-07 Final line search alpha, max atom move = 1 1.30868e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32738 | 0.32738 | 0.32738 | 0.0 | 79.39 Neigh | 0.025921 | 0.025921 | 0.025921 | 0.0 | 6.29 Comm | 0.014815 | 0.014815 | 0.014815 | 0.0 | 3.59 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.13 Other | | 0.04357 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 765247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765247 -389.30163 -389.30163 -239.93027 -334.84185 -65.264349 -319.6846 -389.30163 0 765300 -389.30412 -389.30412 -18.083865 52.309879 -87.22944 -19.332033 -389.30412 0 765400 -389.30552 -389.30552 9.2415053 7.4394777 8.6740588 11.610979 -389.30552 0 765500 -389.30564 -389.30564 -1.6018828 -1.4416865 -1.656877 -1.7070848 -389.30564 0 765600 -389.30565 -389.30565 0.017326402 0.027697023 0.012631459 0.011650725 -389.30565 0 765700 -389.30565 -389.30565 0.0029870993 0.0018166912 0.0023105867 0.0048340201 -389.30565 0 765800 -389.30565 -389.30565 5.3241884e-05 1.5785448e-05 3.518421e-05 0.00010875599 -389.30565 0 765803 -389.30565 -389.30565 -1.6790116e-05 -2.1858409e-05 -1.0641644e-05 -1.7870296e-05 -389.30565 0 Loop time of 0.424393 on 1 procs for 556 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301629132 -389.305649566 -389.305649566 Force two-norm initial, final = 0.571779 2.28397e-07 Force max component initial, final = 0.406499 5.55188e-08 Final line search alpha, max atom move = 1 5.55188e-08 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31598 | 0.31598 | 0.31598 | 0.0 | 74.45 Neigh | 0.048964 | 0.048964 | 0.048964 | 0.0 | 11.54 Comm | 0.016362 | 0.016362 | 0.016362 | 0.0 | 3.86 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.12 Other | | 0.04246 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14412 ave 14412 max 14412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14412 Ave neighs/atom = 124.241 Neighbor list builds = 128 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 : 765803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765803 -389.30839 -389.30839 -263.80692 -266.4031 -129.28069 -395.73698 -389.30839 0 765900 -389.31284 -389.31284 -6.6375391 -31.989963 14.746901 -2.6695547 -389.31284 0 766000 -389.313 -389.313 -1.9543576 -37.45796 15.802167 15.79272 -389.313 0 766100 -389.31308 -389.31308 -0.36615462 -1.4524716 -1.9527786 2.3067863 -389.31308 0 766200 -389.31309 -389.31309 0.17862253 0.2607055 0.32672205 -0.051559952 -389.31309 0 766300 -389.31309 -389.31309 0.0095671302 0.039321388 -0.016474595 0.0058545973 -389.31309 0 766307 -389.31309 -389.31309 -0.004415261 -0.0052923282 0.008814209 -0.016767664 -389.31309 0 Loop time of 0.530711 on 1 procs for 504 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.308386044 -389.313087268 -389.313087268 Force two-norm initial, final = 0.606043 2.62589e-05 Force max component initial, final = 0.47985 2.03414e-05 Final line search alpha, max atom move = 1 2.03414e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42361 | 0.42361 | 0.42361 | 0.0 | 79.82 Neigh | 0.029036 | 0.029036 | 0.029036 | 0.0 | 5.47 Comm | 0.014103 | 0.014103 | 0.014103 | 0.0 | 2.66 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.10 Other | | 0.06334 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14434 ave 14434 max 14434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14434 Ave neighs/atom = 124.431 Neighbor list builds = 76 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 : 766307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766307 -389.32405 -389.32405 -232.36037 -160.40331 -173.26755 -363.41024 -389.32405 0 766400 -389.32662 -389.32662 -5.3346582 -5.8614793 -3.6314287 -6.5110668 -389.32662 0 766500 -389.3268 -389.3268 -1.8962516 -1.8706762 -1.3680544 -2.4500242 -389.3268 0 766600 -389.3268 -389.3268 -0.8105018 -1.0241208 -1.1305518 -0.27683282 -389.3268 0 766700 -389.3268 -389.3268 -0.088196361 0.032985329 -0.17230298 -0.12527143 -389.3268 0 766800 -389.3268 -389.3268 -0.090041359 -0.01556386 -0.21008971 -0.044470507 -389.3268 0 766900 -389.3268 -389.3268 -0.044841128 -0.041579043 -0.06030744 -0.032636903 -389.3268 0 766991 -389.3268 -389.3268 0.0005777199 0.00060205573 0.00066331156 0.00046779241 -389.3268 0 Loop time of 0.552112 on 1 procs for 684 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 = -389.32405257 -389.326801999 -389.326801999 Force two-norm initial, final = 0.534129 2.11679e-06 Force max component initial, final = 0.440225 8.03044e-07 Final line search alpha, max atom move = 1 8.03044e-07 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43009 | 0.43009 | 0.43009 | 0.0 | 77.90 Neigh | 0.049989 | 0.049989 | 0.049989 | 0.0 | 9.05 Comm | 0.019047 | 0.019047 | 0.019047 | 0.0 | 3.45 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.12 Other | | 0.0522 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14442 ave 14442 max 14442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14442 Ave neighs/atom = 124.5 Neighbor list builds = 120 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 : 766991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766991 -389.34066 -389.34066 -224.85469 -106.70596 -200.413 -367.44512 -389.34066 0 767000 -389.34205 -389.34205 -15.941594 -39.850134 -21.24194 13.267293 -389.34205 0 767100 -389.34319 -389.34319 3.7599834 3.6786962 5.7298968 1.8713573 -389.34319 0 767200 -389.34319 -389.34319 0.4861559 -0.14125393 0.76148377 0.83823787 -389.34319 0 767300 -389.3432 -389.3432 1.8085942 2.3057891 1.7619079 1.3580856 -389.3432 0 767400 -389.3432 -389.3432 0.21327648 -0.16236178 0.792185 0.010006223 -389.3432 0 767500 -389.3432 -389.3432 0.52773378 -0.0091099632 0.78605172 0.80625959 -389.3432 0 767600 -389.3432 -389.3432 0.062704113 0.22042941 -0.0044582555 -0.02785882 -389.3432 0 767700 -389.3432 -389.3432 0.0081485711 -0.066998506 0.091001286 0.00044293282 -389.3432 0 767724 -389.3432 -389.3432 -0.00019781635 0.00084455074 0.0012735976 -0.0027115973 -389.3432 0 Loop time of 0.758567 on 1 procs for 733 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 = -389.340661058 -389.343197559 -389.343197559 Force two-norm initial, final = 0.534107 4.27705e-06 Force max component initial, final = 0.444844 3.28304e-06 Final line search alpha, max atom move = 1 3.28304e-06 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61251 | 0.61251 | 0.61251 | 0.0 | 80.75 Neigh | 0.035368 | 0.035368 | 0.035368 | 0.0 | 4.66 Comm | 0.034564 | 0.034564 | 0.034564 | 0.0 | 4.56 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.03 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.10 Other | | 0.07518 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 767724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767724 -389.35733 -389.35733 -214.44094 -77.714496 -189.36983 -376.23849 -389.35733 0 767800 -389.35978 -389.35978 -6.7712521 -14.116585 2.490421 -8.6875921 -389.35978 0 767900 -389.35985 -389.35985 -0.1437701 -0.54388566 -1.3198938 1.4324691 -389.35985 0 768000 -389.35985 -389.35985 0.051850398 0.071495574 -0.38369401 0.46774963 -389.35985 0 768100 -389.35985 -389.35985 -0.15662672 -0.19555484 -0.31959467 0.045269351 -389.35985 0 768200 -389.35985 -389.35985 0.030646499 0.025735056 0.039700921 0.026503519 -389.35985 0 Loop time of 0.338525 on 1 procs for 476 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 = -389.357326209 -389.359851412 -389.359851412 Force two-norm initial, final = 0.531128 6.76613e-05 Force max component initial, final = 0.455262 4.8025e-05 Final line search alpha, max atom move = 1 4.8025e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26522 | 0.26522 | 0.26522 | 0.0 | 78.35 Neigh | 0.025087 | 0.025087 | 0.025087 | 0.0 | 7.41 Comm | 0.012355 | 0.012355 | 0.012355 | 0.0 | 3.65 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.02 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.13 Other | | 0.03535 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 768200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768200 -389.37197 -389.37197 -201.19719 -64.054908 -161.03455 -378.50212 -389.37197 0 768300 -389.37454 -389.37454 -0.60396389 -1.0547388 -1.237264 0.48011111 -389.37454 0 768400 -389.37458 -389.37458 0.60359544 1.2373733 1.1130085 -0.5395955 -389.37458 0 768500 -389.37458 -389.37458 0.10428173 0.018683195 0.3056803 -0.011518314 -389.37458 0 768600 -389.37458 -389.37458 0.1712914 0.15443829 0.21618566 0.14325024 -389.37458 0 768700 -389.37458 -389.37458 -0.0092115134 0.061828226 -0.093391633 0.0039288666 -389.37458 0 768800 -389.37458 -389.37458 -0.037773416 -0.19282704 -0.050815516 0.13032231 -389.37458 0 768900 -389.37458 -389.37458 -0.0030695265 -0.090195648 -0.011667222 0.092654291 -389.37458 0 769000 -389.37458 -389.37458 0.00082876778 0.0060002737 0.0056905904 -0.0092045608 -389.37458 0 769027 -389.37458 -389.37458 -0.0014826983 -0.00089735181 -0.0020199973 -0.0015307457 -389.37458 0 Loop time of 0.605356 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 = -389.371974937 -389.374582947 -389.374582947 Force two-norm initial, final = 0.517618 3.40135e-06 Force max component initial, final = 0.457801 2.44241e-06 Final line search alpha, max atom move = 1 2.44241e-06 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48433 | 0.48433 | 0.48433 | 0.0 | 80.01 Neigh | 0.032661 | 0.032661 | 0.032661 | 0.0 | 5.40 Comm | 0.021814 | 0.021814 | 0.021814 | 0.0 | 3.60 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.03 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.14 Other | | 0.06554 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14504 ave 14504 max 14504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14504 Ave neighs/atom = 125.034 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 : 769027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769027 -389.38465 -389.38465 -290.91275 -151.87799 -157.43319 -563.42706 -389.38465 0 769100 -389.3906 -389.3906 26.086291 23.767093 58.492893 -4.0011143 -389.3906 0 769200 -389.39078 -389.39078 -1.1438698 -13.678216 7.5418051 2.704802 -389.39078 0 769300 -389.39078 -389.39078 0.26651916 0.82995211 0.072546003 -0.10294062 -389.39078 0 769400 -389.39078 -389.39078 -0.0033659384 -0.0098172248 0.015250367 -0.015530957 -389.39078 0 769476 -389.39078 -389.39078 -0.00034553101 -0.0010684953 0.00077500303 -0.00074310072 -389.39078 0 Loop time of 0.441756 on 1 procs for 449 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 = -389.384651954 -389.390782881 -389.390782881 Force two-norm initial, final = 0.744786 6.58689e-06 Force max component initial, final = 0.681186 1.47722e-06 Final line search alpha, max atom move = 1 1.47722e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33218 | 0.33218 | 0.33218 | 0.0 | 75.20 Neigh | 0.049647 | 0.049647 | 0.049647 | 0.0 | 11.24 Comm | 0.013807 | 0.013807 | 0.013807 | 0.0 | 3.13 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.09 Other | | 0.04561 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 128 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 : 769476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769476 -389.41261 -389.41261 -476.74151 -359.45316 -226.30505 -844.46633 -389.41261 0 769500 -389.42124 -389.42124 42.323103 29.241383 59.041096 38.68683 -389.42124 0 769600 -389.42406 -389.42406 28.536732 22.39016 27.28753 35.932505 -389.42406 0 769700 -389.42414 -389.42414 -1.1636817 -2.0798477 -0.13627285 -1.2749246 -389.42414 0 769800 -389.42415 -389.42415 0.34255173 -0.17970321 0.16432284 1.0430356 -389.42415 0 769900 -389.42415 -389.42415 -0.0052882647 -0.0094455922 -0.011971681 0.0055524786 -389.42415 0 770000 -389.42415 -389.42415 -0.00032173888 -1.4681372e-05 -0.0009466717 -3.8635757e-06 -389.42415 0 770100 -389.42415 -389.42415 -4.282696e-05 -0.00051580404 0.00059603803 -0.00020871487 -389.42415 0 770102 -389.42415 -389.42415 -0.00051924181 -0.00041133431 -0.00056285566 -0.00058353546 -389.42415 0 Loop time of 0.944883 on 1 procs for 626 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 = -389.412614285 -389.424147158 -389.424147158 Force two-norm initial, final = 1.15904 1.12872e-06 Force max component initial, final = 1.02013 7.05129e-07 Final line search alpha, max atom move = 1 7.05129e-07 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77196 | 0.77196 | 0.77196 | 0.0 | 81.70 Neigh | 0.063788 | 0.063788 | 0.063788 | 0.0 | 6.75 Comm | 0.029886 | 0.029886 | 0.029886 | 0.0 | 3.16 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.07 Other | | 0.0785 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 135 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 : 770102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770102 -389.46677 -389.46677 -485.77053 -397.06746 -257.1553 -803.08882 -389.46677 0 770200 -389.47559 -389.47559 4.2758682 -31.742135 4.4022456 40.167494 -389.47559 0 770300 -389.47566 -389.47566 1.6071641 -0.86588521 3.5462834 2.1410942 -389.47566 0 770400 -389.47567 -389.47567 0.17293766 0.23510254 0.10645699 0.17725344 -389.47567 0 770500 -389.47567 -389.47567 0.0023971215 0.0043201434 0.0042814773 -0.0014102562 -389.47567 0 770544 -389.47567 -389.47567 -0.00022165659 -9.5681971e-05 0.00038183926 -0.00095112707 -389.47567 0 Loop time of 0.536457 on 1 procs for 442 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.46677463 -389.475666027 -389.475666027 Force two-norm initial, final = 1.14508 1.26565e-06 Force max component initial, final = 0.969055 1.14776e-06 Final line search alpha, max atom move = 1 1.14776e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39134 | 0.39134 | 0.39134 | 0.0 | 72.95 Neigh | 0.077326 | 0.077326 | 0.077326 | 0.0 | 14.41 Comm | 0.01456 | 0.01456 | 0.01456 | 0.0 | 2.71 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.09 Other | | 0.05265 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770544 -389.52758 -389.52758 -371.93734 -277.6103 -187.32358 -650.87816 -389.52758 0 770600 -389.53295 -389.53295 15.521867 41.879489 -3.6243633 8.3104752 -389.53295 0 770700 -389.53319 -389.53319 -0.8423028 -5.1986691 -0.72223435 3.3939951 -389.53319 0 770800 -389.5332 -389.5332 -0.18159122 -0.5331825 -0.31040688 0.29881571 -389.5332 0 770900 -389.5332 -389.5332 0.19954072 0.29380373 0.35977389 -0.054955455 -389.5332 0 771000 -389.5332 -389.5332 -0.0093422847 -0.061684188 -0.096295797 0.12995313 -389.5332 0 771086 -389.5332 -389.5332 1.7342264e-05 0.0018807157 -0.0015097345 -0.00031895443 -389.5332 0 Loop time of 0.6998 on 1 procs for 542 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 = -389.527579332 -389.533198253 -389.533198253 Force two-norm initial, final = 0.902774 3.2948e-06 Force max component initial, final = 0.784712 2.26606e-06 Final line search alpha, max atom move = 1 2.26606e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55762 | 0.55762 | 0.55762 | 0.0 | 79.68 Neigh | 0.047096 | 0.047096 | 0.047096 | 0.0 | 6.73 Comm | 0.015896 | 0.015896 | 0.015896 | 0.0 | 2.27 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.01 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.08 Other | | 0.07854 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 771086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771086 -389.58163 -389.58163 -260.7674 -180.79565 -111.68335 -489.82319 -389.58163 0 771100 -389.58417 -389.58417 27.977693 27.793552 27.951515 28.188012 -389.58417 0 771200 -389.58479 -389.58479 -1.2370136 -1.4819512 -1.0282753 -1.2008145 -389.58479 0 771300 -389.5848 -389.5848 0.42956221 1.5664097 -0.17032731 -0.10739574 -389.5848 0 771400 -389.5848 -389.5848 0.51086577 0.1885282 0.57922438 0.76484473 -389.5848 0 771500 -389.5848 -389.5848 -0.31924208 -0.11951601 -0.36743176 -0.47077847 -389.5848 0 771600 -389.5848 -389.5848 0.01353901 -0.22834168 0.10492965 0.16402906 -389.5848 0 771700 -389.5848 -389.5848 0.133801 0.20556794 0.10878042 0.087054639 -389.5848 0 771800 -389.5848 -389.5848 -0.73545295 -0.88879553 -0.60750091 -0.7100624 -389.5848 0 771900 -389.5848 -389.5848 -0.00017333216 2.1466263e-05 0.0014379174 -0.0019793802 -389.5848 0 772000 -389.5848 -389.5848 -3.2629371e-06 -8.2567711e-07 -3.1220201e-05 2.2257067e-05 -389.5848 0 772100 -389.5848 -389.5848 1.941044e-07 2.3059448e-07 -7.2643265e-08 4.2436199e-07 -389.5848 0 772108 -389.5848 -389.5848 -3.3816038e-06 -7.1451823e-06 -1.4582864e-06 -1.5413428e-06 -389.5848 0 Loop time of 1.28262 on 1 procs for 1022 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.581625185 -389.584802693 -389.584802693 Force two-norm initial, final = 0.660671 8.986e-09 Force max component initial, final = 0.590202 8.60582e-09 Final line search alpha, max atom move = 1 8.60582e-09 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0324 | 1.0324 | 1.0324 | 0.0 | 80.49 Neigh | 0.022794 | 0.022794 | 0.022794 | 0.0 | 1.78 Comm | 0.074619 | 0.074619 | 0.074619 | 0.0 | 5.82 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.08 Other | | 0.1516 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 772108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772108 -389.62093 -389.62093 -165.00856 -121.25375 -50.76366 -323.00827 -389.62093 0 772200 -389.62231 -389.62231 -1.2501821 -13.401752 3.5220878 6.1291174 -389.62231 0 772300 -389.62232 -389.62232 0.062928103 0.064799485 -0.086360104 0.21034493 -389.62232 0 772400 -389.62232 -389.62232 -0.014173181 -0.02943441 -0.023612024 0.010526892 -389.62232 0 772500 -389.62232 -389.62232 -0.00064156963 0.003905423 -0.0011258752 -0.0047042567 -389.62232 0 772586 -389.62232 -389.62232 -2.7268185e-05 1.2310502e-05 2.3629735e-05 -0.00011774479 -389.62232 0 Loop time of 0.363806 on 1 procs for 478 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 = -389.620932612 -389.622322473 -389.622322473 Force two-norm initial, final = 0.43226 5.67231e-07 Force max component initial, final = 0.389058 1.41836e-07 Final line search alpha, max atom move = 1 1.41836e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29461 | 0.29461 | 0.29461 | 0.0 | 80.98 Neigh | 0.017588 | 0.017588 | 0.017588 | 0.0 | 4.83 Comm | 0.012425 | 0.012425 | 0.012425 | 0.0 | 3.42 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.16 Other | | 0.03851 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 772586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772586 -389.64128 -389.64128 -80.432997 -80.454175 -3.3967971 -157.44802 -389.64128 0 772600 -389.64156 -389.64156 24.598073 24.113284 27.305586 22.375349 -389.64156 0 772700 -389.64161 -389.64161 -0.24549669 0.2835174 -0.43373125 -0.58627624 -389.64161 0 772800 -389.64161 -389.64161 0.056992695 0.053473532 0.064267465 0.053237087 -389.64161 0 772900 -389.64161 -389.64161 8.4634397e-05 3.8292057e-05 6.5514246e-05 0.00015009689 -389.64161 0 772998 -389.64161 -389.64161 8.967869e-08 -2.8977573e-07 -2.6044948e-06 3.1633066e-06 -389.64161 0 Loop time of 0.411539 on 1 procs for 412 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.641280488 -389.641610768 -389.641610768 Force two-norm initial, final = 0.218832 5.00295e-09 Force max component initial, final = 0.189601 3.8095e-09 Final line search alpha, max atom move = 1 3.8095e-09 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31884 | 0.31884 | 0.31884 | 0.0 | 77.48 Neigh | 0.019742 | 0.019742 | 0.019742 | 0.0 | 4.80 Comm | 0.011678 | 0.011678 | 0.011678 | 0.0 | 2.84 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.11 Other | | 0.06074 | | | 14.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772998 -389.64227 -389.64227 -4.2949133 -40.849102 32.210967 -4.2466049 -389.64227 0 773000 -389.64227 -389.64227 -0.61459317 -0.74676861 -0.46709208 -0.62991882 -389.64227 0 773100 -389.64227 -389.64227 -0.026431324 0.066456854 -0.052327283 -0.093423545 -389.64227 0 773200 -389.64227 -389.64227 0.016791501 0.02790102 0.012890972 0.0095825113 -389.64227 0 773300 -389.64227 -389.64227 0.0017220359 -0.0030453839 0.0049137431 0.0032977487 -389.64227 0 773400 -389.64227 -389.64227 -9.0983108e-06 0.00033890865 -0.00038870337 2.2499788e-05 -389.64227 0 773500 -389.64227 -389.64227 -1.3913218e-09 -5.2640345e-10 -2.0741373e-09 -1.5734245e-09 -389.64227 0 773522 -389.64227 -389.64227 -3.2331499e-09 -2.8145743e-09 -1.3538305e-08 6.6534295e-09 -389.64227 0 Loop time of 0.351631 on 1 procs for 524 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.642266427 -389.642269311 -389.642269311 Force two-norm initial, final = 0.0628559 3.04458e-11 Force max component initial, final = 0.049186 1.63003e-11 Final line search alpha, max atom move = 1 1.63003e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2996 | 0.2996 | 0.2996 | 0.0 | 85.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011641 | 0.011641 | 0.011641 | 0.0 | 3.31 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.14 Other | | 0.0398 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 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 : 773522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773522 -389.62672 -389.62672 65.035358 11.809124 57.40591 125.89104 -389.62672 0 773600 -389.62692 -389.62692 0.067923505 -2.2537062 -9.9599432 12.41742 -389.62692 0 773700 -389.62692 -389.62692 -0.25247496 -0.33854185 -0.23351405 -0.18536898 -389.62692 0 773800 -389.62692 -389.62692 0.13746749 0.12973719 0.17770804 0.10495724 -389.62692 0 773893 -389.62692 -389.62692 0.00016081465 0.0066896009 0.0087618998 -0.014969057 -389.62692 0 Loop time of 0.408293 on 1 procs for 371 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 = -389.626718423 -389.626923449 -389.626923449 Force two-norm initial, final = 0.172026 2.24425e-05 Force max component initial, final = 0.151583 1.80233e-05 Final line search alpha, max atom move = 1 1.80233e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33158 | 0.33158 | 0.33158 | 0.0 | 81.21 Neigh | 0.016323 | 0.016323 | 0.016323 | 0.0 | 4.00 Comm | 0.026447 | 0.026447 | 0.026447 | 0.0 | 6.48 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.10 Other | | 0.03346 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 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 : 773893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773893 -389.5996 -389.5996 132.23904 92.844137 74.580006 229.29298 -389.5996 0 773900 -389.60004 -389.60004 -7.8878937 -4.4354437 -3.6217868 -15.606451 -389.60004 0 774000 -389.60025 -389.60025 0.74889407 0.71474467 0.73188049 0.80005706 -389.60025 0 774100 -389.60026 -389.60026 -0.0011785744 -0.021505616 -0.005973951 0.023943844 -389.60026 0 774200 -389.60026 -389.60026 -0.003311122 -0.0011288947 0.00020921691 -0.0090136881 -389.60026 0 774295 -389.60026 -389.60026 -0.00010998081 -0.0001030783 -0.00010832703 -0.0001185371 -389.60026 0 Loop time of 0.3337 on 1 procs for 402 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 = -389.599598193 -389.600256024 -389.600256024 Force two-norm initial, final = 0.319336 2.33752e-07 Force max component initial, final = 0.276111 1.42736e-07 Final line search alpha, max atom move = 1 1.42736e-07 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26009 | 0.26009 | 0.26009 | 0.0 | 77.94 Neigh | 0.02475 | 0.02475 | 0.02475 | 0.0 | 7.42 Comm | 0.012176 | 0.012176 | 0.012176 | 0.0 | 3.65 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.14 Other | | 0.03612 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 56 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774295 -389.56719 -389.56719 207.47725 223.13111 87.529679 311.77096 -389.56719 0 774300 -389.56796 -389.56796 -95.433449 -43.621905 -162.04001 -80.638434 -389.56796 0 774400 -389.5684 -389.5684 0.58452385 2.5466992 -1.2272501 0.43412245 -389.5684 0 774500 -389.5684 -389.5684 0.2626152 0.31504091 0.22511031 0.24769438 -389.5684 0 774600 -389.5684 -389.5684 -0.3151558 -0.26637573 -0.27370212 -0.40538956 -389.5684 0 774700 -389.5684 -389.5684 0.005392432 0.007476839 0.0064249126 0.0022755442 -389.5684 0 774738 -389.5684 -389.5684 0.00069557676 0.0011347185 -0.0034431481 0.0043951599 -389.5684 0 Loop time of 0.561023 on 1 procs for 443 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 = -389.567194363 -389.568404828 -389.568404828 Force two-norm initial, final = 0.483023 7.91192e-06 Force max component initial, final = 0.375495 5.29366e-06 Final line search alpha, max atom move = 1 5.29366e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44588 | 0.44588 | 0.44588 | 0.0 | 79.48 Neigh | 0.031258 | 0.031258 | 0.031258 | 0.0 | 5.57 Comm | 0.011477 | 0.011477 | 0.011477 | 0.0 | 2.05 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.08 Other | | 0.07183 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 47 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 : 774738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774738 -389.53708 -389.53708 300.73882 419.02284 99.684085 383.50954 -389.53708 0 774800 -389.53893 -389.53893 1.2806608 1.549775 0.34251621 1.9496913 -389.53893 0 774900 -389.53898 -389.53898 -2.0541952 -0.081923707 -1.4812844 -4.5993775 -389.53898 0 775000 -389.53898 -389.53898 -0.69381653 -0.1666914 -2.3262916 0.4115334 -389.53898 0 775100 -389.53898 -389.53898 -0.56181607 -0.66107136 -0.62845343 -0.39592341 -389.53898 0 775200 -389.53898 -389.53898 0.00050890129 0.00063205074 0.0016160526 -0.00072139945 -389.53898 0 775300 -389.53898 -389.53898 1.2808233e-06 4.313922e-05 -9.9868873e-06 -2.9309863e-05 -389.53898 0 775307 -389.53898 -389.53898 -1.477818e-06 0.00010314832 -0.00022336406 0.00011578229 -389.53898 0 Loop time of 0.912064 on 1 procs for 569 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.537079529 -389.538982279 -389.538982279 Force two-norm initial, final = 0.703752 3.28346e-07 Force max component initial, final = 0.504812 2.69291e-07 Final line search alpha, max atom move = 1 2.69291e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72447 | 0.72447 | 0.72447 | 0.0 | 79.43 Neigh | 0.045456 | 0.045456 | 0.045456 | 0.0 | 4.98 Comm | 0.027842 | 0.027842 | 0.027842 | 0.0 | 3.05 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.07 Other | | 0.1136 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 775307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775307 -389.51745 -389.51745 374.71425 589.72709 103.74085 430.67482 -389.51745 0 775400 -389.51989 -389.51989 2.9416616 4.1162894 4.6289084 0.079786987 -389.51989 0 775500 -389.51992 -389.51992 -0.44452847 -0.77845426 -0.013044738 -0.54208643 -389.51992 0 775600 -389.51992 -389.51992 0.032000153 0.012754088 0.051014652 0.032231717 -389.51992 0 775697 -389.51992 -389.51992 -0.0057375574 -0.0074389738 -0.0089072639 -0.00086643459 -389.51992 0 Loop time of 0.546145 on 1 procs for 390 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.51745032 -389.519922546 -389.519922546 Force two-norm initial, final = 0.89673 2.21126e-05 Force max component initial, final = 0.710777 1.07461e-05 Final line search alpha, max atom move = 1 1.07461e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40986 | 0.40986 | 0.40986 | 0.0 | 75.05 Neigh | 0.082748 | 0.082748 | 0.082748 | 0.0 | 15.15 Comm | 0.0095353 | 0.0095353 | 0.0095353 | 0.0 | 1.75 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.07 Other | | 0.0436 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 47 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 : 775697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775697 -389.50896 -389.50896 251.90113 324.46357 66.403698 364.83612 -389.50896 0 775700 -389.50909 -389.50909 63.287809 63.017822 64.783316 62.062289 -389.50909 0 775800 -389.51039 -389.51039 -44.846637 -39.557014 -46.446386 -48.536509 -389.51039 0 775900 -389.5104 -389.5104 -1.2607853 -0.88043251 -0.66506491 -2.2368586 -389.5104 0 776000 -389.5104 -389.5104 -0.48125417 -0.65095723 -0.41085205 -0.38195324 -389.5104 0 776100 -389.5104 -389.5104 -0.14707596 -0.27531586 -0.058431933 -0.1074801 -389.5104 0 776200 -389.5104 -389.5104 0.002646313 0.02310494 0.00050552202 -0.015671523 -389.5104 0 776283 -389.5104 -389.5104 -0.0045548209 -0.0036090307 -0.0045693518 -0.0054860802 -389.5104 0 Loop time of 0.589885 on 1 procs for 586 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 = -389.508964453 -389.510400853 -389.510400853 Force two-norm initial, final = 0.599632 1.21181e-05 Force max component initial, final = 0.439975 6.61586e-06 Final line search alpha, max atom move = 1 6.61586e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40742 | 0.40742 | 0.40742 | 0.0 | 69.07 Neigh | 0.069228 | 0.069228 | 0.069228 | 0.0 | 11.74 Comm | 0.027615 | 0.027615 | 0.027615 | 0.0 | 4.68 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.09 Other | | 0.08495 | | | 14.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14619 ave 14619 max 14619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14619 Ave neighs/atom = 126.026 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 : 776283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776283 -389.49865 -389.49865 119.38964 14.93063 34.840831 308.39747 -389.49865 0 776300 -389.49922 -389.49922 -23.656229 10.141492 15.982532 -97.09271 -389.49922 0 776400 -389.49951 -389.49951 10.319945 4.5768258 15.091597 11.291412 -389.49951 0 776500 -389.49952 -389.49952 -0.11942298 0.41850832 -0.055181683 -0.72159559 -389.49952 0 776600 -389.49952 -389.49952 -0.0083740804 0.096504792 -0.067629278 -0.053997755 -389.49952 0 776700 -389.49952 -389.49952 -0.14712683 -0.14339281 -0.24750564 -0.050482047 -389.49952 0 776798 -389.49952 -389.49952 -1.8201616e-05 0.00093935768 -0.00037124168 -0.00062272085 -389.49952 0 Loop time of 0.437604 on 1 procs for 515 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 = -389.498652574 -389.499519737 -389.499519737 Force two-norm initial, final = 0.37774 1.4425e-06 Force max component initial, final = 0.372058 1.13367e-06 Final line search alpha, max atom move = 1 1.13367e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32997 | 0.32997 | 0.32997 | 0.0 | 75.40 Neigh | 0.044699 | 0.044699 | 0.044699 | 0.0 | 10.21 Comm | 0.016331 | 0.016331 | 0.016331 | 0.0 | 3.73 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.14 Other | | 0.0459 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 102 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 : 776798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776798 -389.48416 -389.48416 133.91936 14.588822 34.04209 353.12718 -389.48416 0 776800 -389.48425 -389.48425 -25.344683 -21.189029 -22.25748 -32.587541 -389.48425 0 776900 -389.48541 -389.48541 -0.48219772 -0.73310269 -0.57473485 -0.13875563 -389.48541 0 777000 -389.48543 -389.48543 -1.4310111 -1.4516223 -1.5167314 -1.3246795 -389.48543 0 777100 -389.48543 -389.48543 0.12334607 0.038850668 -0.61034898 0.94153651 -389.48543 0 777200 -389.48543 -389.48543 0.017174632 0.016621857 0.018556081 0.01634596 -389.48543 0 777218 -389.48543 -389.48543 0.019883023 0.012282711 0.015200728 0.03216563 -389.48543 0 Loop time of 0.32777 on 1 procs for 420 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.484158968 -389.485433566 -389.485433566 Force two-norm initial, final = 0.430859 5.5996e-05 Force max component initial, final = 0.426122 3.87994e-05 Final line search alpha, max atom move = 1 3.87994e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23495 | 0.23495 | 0.23495 | 0.0 | 71.68 Neigh | 0.047532 | 0.047532 | 0.047532 | 0.0 | 14.50 Comm | 0.013268 | 0.013268 | 0.013268 | 0.0 | 4.05 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.12 Other | | 0.03153 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 128 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 : 777218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777218 -389.46858 -389.46858 169.15332 35.417851 38.887698 433.15441 -389.46858 0 777300 -389.47108 -389.47108 0.010472707 -12.957576 -2.2714871 15.260482 -389.47108 0 777400 -389.47126 -389.47126 4.0002734 5.8029727 3.6404609 2.5573866 -389.47126 0 777500 -389.47127 -389.47127 2.9472235 1.4283998 2.3246344 5.0886363 -389.47127 0 777600 -389.47127 -389.47127 0.70075162 0.37966518 1.6594108 0.063178874 -389.47127 0 777700 -389.47127 -389.47127 0.012878072 -0.014285957 0.013827017 0.039093155 -389.47127 0 777765 -389.47127 -389.47127 -0.00011892506 0.0093556068 0.00016663352 -0.0098790154 -389.47127 0 Loop time of 0.594634 on 1 procs for 547 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.468575662 -389.471267071 -389.471267071 Force two-norm initial, final = 0.529221 1.64425e-05 Force max component initial, final = 0.522869 1.1917e-05 Final line search alpha, max atom move = 1 1.1917e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42363 | 0.42363 | 0.42363 | 0.0 | 71.24 Neigh | 0.053161 | 0.053161 | 0.053161 | 0.0 | 8.94 Comm | 0.03226 | 0.03226 | 0.03226 | 0.0 | 5.43 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.016187 | 0.016187 | 0.016187 | 0.0 | 2.72 Other | | 0.06931 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14553 ave 14553 max 14553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14553 Ave neighs/atom = 125.457 Neighbor list builds = 138 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 : 777765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777765 -389.45768 -389.45768 192.24033 39.58826 43.956624 493.17611 -389.45768 0 777800 -389.46009 -389.46009 -19.436619 18.861778 -41.420169 -35.751466 -389.46009 0 777900 -389.46141 -389.46141 -4.6825835 9.7964108 -27.147468 3.3033071 -389.46141 0 778000 -389.46155 -389.46155 0.94669702 1.8771616 0.826243 0.13668645 -389.46155 0 778100 -389.46155 -389.46155 -0.84002679 -0.65121958 -1.0146928 -0.85416801 -389.46155 0 778200 -389.46155 -389.46155 -0.0079318838 -0.010540149 -0.0088679696 -0.0043875331 -389.46155 0 778300 -389.46155 -389.46155 -3.5587348e-05 0.00023245128 -0.00030212439 -3.7088933e-05 -389.46155 0 778400 -389.46155 -389.46155 -9.4440025e-07 -5.8747862e-07 -5.3660132e-07 -1.7091208e-06 -389.46155 0 778421 -389.46155 -389.46155 1.2166261e-05 2.3629925e-05 1.1687809e-05 1.1810496e-06 -389.46155 0 Loop time of 0.84661 on 1 procs for 656 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.45767958 -389.461551979 -389.461551979 Force two-norm initial, final = 0.602619 3.21596e-08 Force max component initial, final = 0.595714 2.8573e-08 Final line search alpha, max atom move = 1 2.8573e-08 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65937 | 0.65937 | 0.65937 | 0.0 | 77.88 Neigh | 0.070577 | 0.070577 | 0.070577 | 0.0 | 8.34 Comm | 0.034111 | 0.034111 | 0.034111 | 0.0 | 4.03 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.08 Other | | 0.08179 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14513 ave 14513 max 14513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14513 Ave neighs/atom = 125.112 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 : 778421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778421 -389.45215 -389.45215 -20.206596 -197.72209 5.0993721 132.00293 -389.45215 0 778500 -389.45233 -389.45233 -0.20304252 0.047828589 -0.31821728 -0.33873887 -389.45233 0 778600 -389.45233 -389.45233 -0.88293925 -0.30894367 -1.3805411 -0.95933294 -389.45233 0 778700 -389.45233 -389.45233 -0.32258582 -0.48863978 0.091262584 -0.57038026 -389.45233 0 778800 -389.45233 -389.45233 0.32049056 0.31331836 0.33879358 0.30935975 -389.45233 0 778877 -389.45233 -389.45233 -9.8306061e-05 -0.0010342044 -0.0012870647 0.0020263509 -389.45233 0 Loop time of 0.434917 on 1 procs for 456 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 = -389.452145628 -389.452330048 -389.452330048 Force two-norm initial, final = 0.288749 9.68071e-06 Force max component initial, final = 0.239012 2.44882e-06 Final line search alpha, max atom move = 1 2.44882e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3528 | 0.3528 | 0.3528 | 0.0 | 81.12 Neigh | 0.0051935 | 0.0051935 | 0.0051935 | 0.0 | 1.19 Comm | 0.024044 | 0.024044 | 0.024044 | 0.0 | 5.53 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.11 Other | | 0.05228 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 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 : 778877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778877 -389.44802 -389.44802 -251.3622 -549.5073 -39.707778 -164.87153 -389.44802 0 778900 -389.44902 -389.44902 -35.061933 -44.11553 -41.685173 -19.385096 -389.44902 0 779000 -389.44909 -389.44909 -0.10184082 -0.15689135 -0.1707812 0.02215009 -389.44909 0 779100 -389.44909 -389.44909 0.35095981 0.54941607 0.15442198 0.34904136 -389.44909 0 779200 -389.4491 -389.4491 -0.0059582468 -0.1186665 0.059690138 0.041101626 -389.4491 0 779300 -389.4491 -389.4491 -0.013837526 -0.030032902 0.0082964629 -0.019776139 -389.4491 0 779400 -389.4491 -389.4491 -5.7074789e-07 -6.4484545e-06 1.0416871e-05 -5.68066e-06 -389.4491 0 779500 -389.4491 -389.4491 -1.1058229e-07 -8.555517e-07 -1.4666282e-07 6.7046767e-07 -389.4491 0 779600 -389.4491 -389.4491 -2.8516442e-09 -2.9954494e-09 1.9788955e-09 -7.5383788e-09 -389.4491 0 779635 -389.4491 -389.4491 -1.2100974e-08 -2.4068697e-09 -1.6009067e-08 -1.7886986e-08 -389.4491 0 Loop time of 0.649698 on 1 procs for 758 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.448020017 -389.449095063 -389.449095063 Force two-norm initial, final = 0.698834 3.16894e-11 Force max component initial, final = 0.66426 2.1614e-11 Final line search alpha, max atom move = 1 2.1614e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55167 | 0.55167 | 0.55167 | 0.0 | 84.91 Neigh | 0.0070722 | 0.0070722 | 0.0070722 | 0.0 | 1.09 Comm | 0.020272 | 0.020272 | 0.020272 | 0.0 | 3.12 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.14 Other | | 0.06965 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14545 ave 14545 max 14545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14545 Ave neighs/atom = 125.388 Neighbor list builds = 16 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 : 779635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779635 -389.45452 -389.45452 -246.69563 -488.07292 -38.845346 -213.16862 -389.45452 0 779700 -389.45561 -389.45561 -4.9097246 -5.255076 -12.913536 3.4394381 -389.45561 0 779800 -389.45565 -389.45565 0.55160471 0.81231515 0.83037448 0.012124496 -389.45565 0 779900 -389.45565 -389.45565 0.1742734 0.25157504 0.20914444 0.062100716 -389.45565 0 780000 -389.45565 -389.45565 -1.0525843 1.3283201 -2.2041531 -2.28192 -389.45565 0 780100 -389.45565 -389.45565 -0.040553299 -0.034757774 -0.050885262 -0.036016862 -389.45565 0 780200 -389.45565 -389.45565 -5.048696e-05 -0.00029210288 1.5525942e-05 0.00012511606 -389.45565 0 780202 -389.45565 -389.45565 -3.623461e-05 -0.00026490118 0.00041756082 -0.00026136347 -389.45565 0 Loop time of 0.749482 on 1 procs for 567 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.454518705 -389.455646149 -389.455646149 Force two-norm initial, final = 0.649575 7.44363e-07 Force max component initial, final = 0.589756 5.04225e-07 Final line search alpha, max atom move = 1 5.04225e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66899 | 0.66899 | 0.66899 | 0.0 | 89.26 Neigh | 0.027303 | 0.027303 | 0.027303 | 0.0 | 3.64 Comm | 0.01271 | 0.01271 | 0.01271 | 0.0 | 1.70 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.08 Other | | 0.03981 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14545 ave 14545 max 14545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14545 Ave neighs/atom = 125.388 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 : 780202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780202 -389.46581 -389.46581 -163.37754 -297.75677 -18.962422 -173.41344 -389.46581 0 780300 -389.46643 -389.46643 -5.2501706 -3.0271607 -7.2874244 -5.4359265 -389.46643 0 780400 -389.46643 -389.46643 -0.030333749 -0.07268114 -0.12827917 0.10995906 -389.46643 0 780500 -389.46643 -389.46643 -0.042693124 -0.053295869 -0.04851684 -0.026266662 -389.46643 0 780600 -389.46643 -389.46643 -0.0014002879 -0.0085096403 0.0073275993 -0.0030188226 -389.46643 0 780700 -389.46643 -389.46643 1.4317307e-05 4.3422289e-05 -9.8365318e-06 9.3661633e-06 -389.46643 0 780728 -389.46643 -389.46643 5.320622e-05 8.0082924e-06 6.6771712e-05 8.4838656e-05 -389.46643 0 Loop time of 0.413696 on 1 procs for 526 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.465811829 -389.466429147 -389.466429147 Force two-norm initial, final = 0.420712 1.31472e-07 Force max component initial, final = 0.359654 1.02461e-07 Final line search alpha, max atom move = 1 1.02461e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34409 | 0.34409 | 0.34409 | 0.0 | 83.17 Neigh | 0.0094349 | 0.0094349 | 0.0094349 | 0.0 | 2.28 Comm | 0.011459 | 0.011459 | 0.011459 | 0.0 | 2.77 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.11 Other | | 0.04817 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14561 ave 14561 max 14561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14561 Ave neighs/atom = 125.526 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 : 780728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780728 -389.47535 -389.47535 -87.966344 -156.54621 2.647481 -110.0003 -389.47535 0 780800 -389.47558 -389.47558 -1.0347145 -1.4076424 -1.1188125 -0.57768851 -389.47558 0 780900 -389.47558 -389.47558 0.012206184 0.021528943 -0.32331897 0.33840858 -389.47558 0 781000 -389.47558 -389.47558 -0.43840158 0.061785439 -0.6629851 -0.71400507 -389.47558 0 781100 -389.47558 -389.47558 -0.0033251739 0.00026206366 -0.0026889242 -0.007548661 -389.47558 0 781188 -389.47558 -389.47558 -0.016778728 -0.046484707 -0.024007881 0.020156405 -389.47558 0 Loop time of 0.43009 on 1 procs for 460 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 = -389.475349344 -389.475584916 -389.475584916 Force two-norm initial, final = 0.23383 6.82649e-05 Force max component initial, final = 0.189042 5.61355e-05 Final line search alpha, max atom move = 1 5.61355e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35932 | 0.35932 | 0.35932 | 0.0 | 83.55 Neigh | 0.013052 | 0.013052 | 0.013052 | 0.0 | 3.03 Comm | 0.010881 | 0.010881 | 0.010881 | 0.0 | 2.53 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.10 Other | | 0.04635 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14577 ave 14577 max 14577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14577 Ave neighs/atom = 125.664 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 : 781188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781188 -389.47914 -389.47914 -25.147204 -63.767003 25.674336 -37.348944 -389.47914 0 781200 -389.47916 -389.47916 -5.22219 3.2918344 -1.0314203 -17.926984 -389.47916 0 781300 -389.47917 -389.47917 -0.00041274311 -0.020845284 0.001932034 0.01767502 -389.47917 0 781400 -389.47917 -389.47917 0.14695905 0.16262855 0.15105723 0.12719135 -389.47917 0 781500 -389.47917 -389.47917 0.001591101 0.012212476 0.0048130667 -0.01225224 -389.47917 0 781600 -389.47917 -389.47917 0.0011283979 0.0035088257 -0.0027295636 0.0026059317 -389.47917 0 781668 -389.47917 -389.47917 -0.0010160865 -0.0015111762 -0.0012215738 -0.00031550951 -389.47917 0 Loop time of 0.303434 on 1 procs for 480 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 = -389.479141768 -389.479171318 -389.479171318 Force two-norm initial, final = 0.0952514 2.38007e-06 Force max component initial, final = 0.0769937 1.82469e-06 Final line search alpha, max atom move = 1 1.82469e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25563 | 0.25563 | 0.25563 | 0.0 | 84.24 Neigh | 0.0029273 | 0.0029273 | 0.0029273 | 0.0 | 0.96 Comm | 0.010431 | 0.010431 | 0.010431 | 0.0 | 3.44 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.14 Other | | 0.03394 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14583 ave 14583 max 14583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14583 Ave neighs/atom = 125.716 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 : 781668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781668 -389.47494 -389.47494 34.555423 3.9226593 53.459598 46.284011 -389.47494 0 781700 -389.47498 -389.47498 -1.4819271 -0.92845692 2.4235966 -5.940921 -389.47498 0 781800 -389.47498 -389.47498 -0.031657245 -0.13740902 0.038612848 0.0038244421 -389.47498 0 781900 -389.47498 -389.47498 0.22501997 0.3733042 0.068937572 0.23281815 -389.47498 0 782000 -389.47498 -389.47498 -0.025933695 -0.1533784 0.071401828 0.0041754845 -389.47498 0 782078 -389.47498 -389.47498 0.021479532 0.024479287 -0.0024819791 0.04244129 -389.47498 0 Loop time of 0.250755 on 1 procs for 410 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 = -389.474941418 -389.474981654 -389.474981654 Force two-norm initial, final = 0.0868421 6.00807e-05 Force max component initial, final = 0.0645458 5.12432e-05 Final line search alpha, max atom move = 1 5.12432e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21143 | 0.21143 | 0.21143 | 0.0 | 84.32 Neigh | 0.0026147 | 0.0026147 | 0.0026147 | 0.0 | 1.04 Comm | 0.0085781 | 0.0085781 | 0.0085781 | 0.0 | 3.42 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.03 Modify | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.15 Other | | 0.02769 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14583 ave 14583 max 14583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14583 Ave neighs/atom = 125.716 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 : 782078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782078 -389.46222 -389.46222 98.834792 65.321486 89.587203 141.59569 -389.46222 0 782100 -389.46254 -389.46254 -3.7360048 -3.4214145 -3.9097063 -3.8768935 -389.46254 0 782200 -389.46258 -389.46258 -0.28687033 1.3972498 0.02807455 -2.2859353 -389.46258 0 782300 -389.46258 -389.46258 0.13893517 0.12970037 0.1702309 0.11687423 -389.46258 0 782400 -389.46258 -389.46258 0.071779347 0.057899977 0.042393228 0.11504484 -389.46258 0 782500 -389.46258 -389.46258 -0.00048827724 -0.0014401873 -0.0050462906 0.0050216462 -389.46258 0 782600 -389.46258 -389.46258 5.4944847e-05 9.7951875e-05 0.00015115744 -8.4274772e-05 -389.46258 0 782700 -389.46258 -389.46258 -1.8462273e-07 -1.0539578e-07 -2.1700388e-07 -2.3146851e-07 -389.46258 0 782738 -389.46258 -389.46258 4.3366177e-08 2.3217177e-07 2.6026964e-08 -1.281002e-07 -389.46258 0 Loop time of 0.665695 on 1 procs for 660 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.462219927 -389.462582238 -389.462582238 Force two-norm initial, final = 0.222076 3.2412e-10 Force max component initial, final = 0.170968 2.80381e-10 Final line search alpha, max atom move = 1 2.80381e-10 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56249 | 0.56249 | 0.56249 | 0.0 | 84.50 Neigh | 0.013263 | 0.013263 | 0.013263 | 0.0 | 1.99 Comm | 0.014904 | 0.014904 | 0.014904 | 0.0 | 2.24 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.09 Other | | 0.07429 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 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 : 782738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782738 -389.44259 -389.44259 166.79968 133.43925 136.7411 230.2187 -389.44259 0 782800 -389.4436 -389.4436 -0.79131879 -1.0709996 -1.0654197 -0.23753709 -389.4436 0 782900 -389.44363 -389.44363 0.44536158 0.48799771 0.29482357 0.55326347 -389.44363 0 783000 -389.44363 -389.44363 0.43538762 0.55335908 0.16878531 0.58401845 -389.44363 0 783100 -389.44363 -389.44363 0.048230101 0.14690536 0.062339316 -0.064554375 -389.44363 0 783200 -389.44363 -389.44363 -0.15820929 -0.23952974 -0.11904689 -0.11605125 -389.44363 0 783300 -389.44363 -389.44363 0.0044016386 -0.052310172 0.020996326 0.044518762 -389.44363 0 783400 -389.44363 -389.44363 -0.061919293 -0.040903317 -0.09176678 -0.053087783 -389.44363 0 783500 -389.44363 -389.44363 0.0087725647 0.037079482 0.03492881 -0.045690598 -389.44363 0 783583 -389.44363 -389.44363 -8.240094e-05 -6.7617551e-05 -7.2864543e-05 -0.00010672073 -389.44363 0 Loop time of 0.791067 on 1 procs for 845 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 = -389.442594082 -389.443631265 -389.443631265 Force two-norm initial, final = 0.369847 2.69485e-07 Force max component initial, final = 0.278018 1.28887e-07 Final line search alpha, max atom move = 1 1.28887e-07 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60455 | 0.60455 | 0.60455 | 0.0 | 76.42 Neigh | 0.07343 | 0.07343 | 0.07343 | 0.0 | 9.28 Comm | 0.024468 | 0.024468 | 0.024468 | 0.0 | 3.09 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.12 Other | | 0.0875 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 Neighbor list builds = 61 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 : 783583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783583 -389.42019 -389.42019 234.59489 218.51381 195.14243 290.12844 -389.42019 0 783600 -389.42188 -389.42188 3.5036856 5.3908581 5.2327603 -0.11256171 -389.42188 0 783700 -389.42214 -389.42214 0.66414951 1.2053518 -0.76944248 1.5565392 -389.42214 0 783800 -389.42215 -389.42215 1.4394026 1.4525705 2.1687183 0.69691907 -389.42215 0 783900 -389.42215 -389.42215 0.61974636 -0.22387475 1.2160494 0.86706439 -389.42215 0 784000 -389.42215 -389.42215 0.020440444 0.11520192 0.071564752 -0.12544534 -389.42215 0 784100 -389.42215 -389.42215 0.019741802 0.014459252 0.013917166 0.030848989 -389.42215 0 784200 -389.42215 -389.42215 -0.022045582 -0.014896247 -0.014238769 -0.03700173 -389.42215 0 784281 -389.42215 -389.42215 0.002632859 0.0019236571 0.0020620701 0.0039128498 -389.42215 0 Loop time of 0.806439 on 1 procs for 698 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.420185329 -389.422152542 -389.422152542 Force two-norm initial, final = 0.509805 7.42616e-06 Force max component initial, final = 0.350461 4.72726e-06 Final line search alpha, max atom move = 1 4.72726e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65388 | 0.65388 | 0.65388 | 0.0 | 81.08 Neigh | 0.03258 | 0.03258 | 0.03258 | 0.0 | 4.04 Comm | 0.020407 | 0.020407 | 0.020407 | 0.0 | 2.53 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.10 Other | | 0.09863 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 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 : 784281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784281 -389.40088 -389.40088 294.87487 306.89845 249.78065 327.94551 -389.40088 0 784300 -389.40336 -389.40336 31.67657 7.8349605 50.570874 36.623876 -389.40336 0 784400 -389.40378 -389.40378 -1.1628789 -0.68098253 -1.700067 -1.1075872 -389.40378 0 784500 -389.40378 -389.40378 -0.22275011 -0.84570962 -1.8725436 2.0500028 -389.40378 0 784600 -389.40378 -389.40378 0.078378006 0.16026395 0.10583364 -0.030963577 -389.40378 0 784700 -389.40378 -389.40378 -0.00041847698 0.001778959 -0.0050026094 0.0019682195 -389.40378 0 784800 -389.40378 -389.40378 2.1607996e-06 2.0125691e-06 1.5804379e-06 2.8893918e-06 -389.40378 0 784858 -389.40378 -389.40378 -6.1109686e-09 -1.7695118e-08 2.7308091e-08 -2.794588e-08 -389.40378 0 Loop time of 0.546682 on 1 procs for 577 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 = -389.400880439 -389.403784096 -389.403784096 Force two-norm initial, final = 0.634724 1.64746e-10 Force max component initial, final = 0.396306 3.96858e-11 Final line search alpha, max atom move = 1 3.96858e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42285 | 0.42285 | 0.42285 | 0.0 | 77.35 Neigh | 0.055303 | 0.055303 | 0.055303 | 0.0 | 10.12 Comm | 0.016439 | 0.016439 | 0.016439 | 0.0 | 3.01 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.12 Other | | 0.05132 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14508 ave 14508 max 14508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14508 Ave neighs/atom = 125.069 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 : 784858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784858 -389.3886 -389.3886 273.91384 278.08856 233.74097 309.91198 -389.3886 0 784900 -389.39113 -389.39113 -46.150771 -7.0815902 -84.303961 -47.066763 -389.39113 0 785000 -389.39133 -389.39133 -0.15205835 -0.66982287 -1.9088274 2.1224752 -389.39133 0 785100 -389.39133 -389.39133 -0.22539228 -0.16418469 0.012536445 -0.52452859 -389.39133 0 785200 -389.39133 -389.39133 -0.21547408 -0.065036286 -0.2056104 -0.37577556 -389.39133 0 785300 -389.39133 -389.39133 -0.075592518 -0.078915315 -0.10883307 -0.039029169 -389.39133 0 785400 -389.39133 -389.39133 -0.1218561 -0.10231524 0.035322744 -0.29857581 -389.39133 0 785500 -389.39133 -389.39133 -0.05042595 -0.023487946 -0.030590038 -0.097199867 -389.39133 0 785600 -389.39133 -389.39133 0.03478507 0.00363757 0.033449011 0.06726863 -389.39133 0 785684 -389.39133 -389.39133 -0.00024367676 0.00051937396 -0.00039286724 -0.000857537 -389.39133 0 Loop time of 0.760732 on 1 procs for 826 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.388598176 -389.391331624 -389.391331624 Force two-norm initial, final = 0.591475 7.11366e-06 Force max component initial, final = 0.37472 1.72012e-06 Final line search alpha, max atom move = 1 1.72012e-06 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60182 | 0.60182 | 0.60182 | 0.0 | 79.11 Neigh | 0.034522 | 0.034522 | 0.034522 | 0.0 | 4.54 Comm | 0.024726 | 0.024726 | 0.024726 | 0.0 | 3.25 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.13 Other | | 0.09852 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785684 -389.37895 -389.37895 172.35077 120.85498 162.62094 233.57639 -389.37895 0 785700 -389.38039 -389.38039 -34.280907 -21.92495 -46.232466 -34.685305 -389.38039 0 785800 -389.38069 -389.38069 0.52892894 -1.6853073 -3.1864945 6.4585887 -389.38069 0 785900 -389.38069 -389.38069 0.17161831 0.084154209 0.94100861 -0.51030788 -389.38069 0 786000 -389.38069 -389.38069 -0.025864935 0.71571199 -0.19577215 -0.59753465 -389.38069 0 786100 -389.38069 -389.38069 0.0061272666 0.013343816 0.040660362 -0.035622379 -389.38069 0 786200 -389.38069 -389.38069 -0.00028179226 -0.00026246555 -0.0004999486 -8.2962644e-05 -389.38069 0 786221 -389.38069 -389.38069 0.0037494774 0.0031061027 0.0040223339 0.0041199956 -389.38069 0 Loop time of 0.509529 on 1 procs for 537 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 = -389.378945222 -389.380690903 -389.380690903 Force two-norm initial, final = 0.388586 7.92929e-06 Force max component initial, final = 0.282568 4.98432e-06 Final line search alpha, max atom move = 1 4.98432e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38584 | 0.38584 | 0.38584 | 0.0 | 75.73 Neigh | 0.035293 | 0.035293 | 0.035293 | 0.0 | 6.93 Comm | 0.016607 | 0.016607 | 0.016607 | 0.0 | 3.26 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.03 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.12 Other | | 0.07106 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 86 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 : 786221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786221 -389.36625 -389.36625 112.26015 25.530985 136.99637 174.25311 -389.36625 0 786300 -389.36751 -389.36751 -34.080536 -34.639661 -51.632778 -15.969169 -389.36751 0 786400 -389.36754 -389.36754 0.83494424 1.9069874 1.8181908 -1.2203455 -389.36754 0 786500 -389.36754 -389.36754 -0.22035985 0.11304347 -0.040814199 -0.73330883 -389.36754 0 786600 -389.36754 -389.36754 0.087991414 0.24898874 -0.07367587 0.088661374 -389.36754 0 786700 -389.36754 -389.36754 0.020185208 0.010812811 0.030737365 0.019005447 -389.36754 0 786715 -389.36754 -389.36754 0.013796598 -0.017399278 0.012736773 0.0460523 -389.36754 0 Loop time of 0.404725 on 1 procs for 494 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 = -389.366252431 -389.367535465 -389.367535465 Force two-norm initial, final = 0.285083 6.25581e-05 Force max component initial, final = 0.210877 5.57299e-05 Final line search alpha, max atom move = 1 5.57299e-05 Iterations, force evaluations = 494 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32792 | 0.32792 | 0.32792 | 0.0 | 81.02 Neigh | 0.01068 | 0.01068 | 0.01068 | 0.0 | 2.64 Comm | 0.013205 | 0.013205 | 0.013205 | 0.0 | 3.26 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.13 Other | | 0.05231 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 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 : 786715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786715 -389.35094 -389.35094 117.52746 37.856566 159.48452 155.2413 -389.35094 0 786800 -389.35219 -389.35219 -0.90155944 -1.1801819 -1.3757262 -0.14877021 -389.35219 0 786900 -389.35221 -389.35221 -1.0804288 -0.46713138 -2.1336046 -0.64055043 -389.35221 0 787000 -389.35221 -389.35221 -0.23953049 -0.44122225 -0.30609793 0.02872872 -389.35221 0 787100 -389.35221 -389.35221 -0.015655033 0.037860145 0.013151428 -0.097976672 -389.35221 0 787200 -389.35221 -389.35221 -0.0029965283 -0.0034419923 -0.0064652633 0.00091767067 -389.35221 0 787253 -389.35221 -389.35221 0.00012986275 0.00063718024 0.00087043882 -0.0011180308 -389.35221 0 Loop time of 0.496119 on 1 procs for 538 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.350937786 -389.352213224 -389.352213224 Force two-norm initial, final = 0.287868 2.08229e-06 Force max component initial, final = 0.193059 1.3534e-06 Final line search alpha, max atom move = 1 1.3534e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39735 | 0.39735 | 0.39735 | 0.0 | 80.09 Neigh | 0.030455 | 0.030455 | 0.030455 | 0.0 | 6.14 Comm | 0.016586 | 0.016586 | 0.016586 | 0.0 | 3.34 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.13 Other | | 0.051 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 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 : 787253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787253 -389.33528 -389.33528 129.84283 66.836208 173.58416 149.10812 -389.33528 0 787300 -389.33646 -389.33646 9.8139075 13.434988 13.250109 2.7566258 -389.33646 0 787400 -389.33657 -389.33657 -1.4598392 -2.1783124 -1.719721 -0.48148409 -389.33657 0 787500 -389.33657 -389.33657 -0.87884752 -1.0013292 -0.4342645 -1.2009489 -389.33657 0 787600 -389.33657 -389.33657 -0.023062755 0.0058641544 -0.091058441 0.016006023 -389.33657 0 787675 -389.33657 -389.33657 -0.0010458167 -0.040123307 0.020538237 0.01644762 -389.33657 0 Loop time of 0.351689 on 1 procs for 422 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.33527709 -389.336570955 -389.336570955 Force two-norm initial, final = 0.301721 5.82475e-05 Force max component initial, final = 0.210196 4.86103e-05 Final line search alpha, max atom move = 1 4.86103e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26628 | 0.26628 | 0.26628 | 0.0 | 75.72 Neigh | 0.025555 | 0.025555 | 0.025555 | 0.0 | 7.27 Comm | 0.012535 | 0.012535 | 0.012535 | 0.0 | 3.56 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.13 Other | | 0.04678 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 64 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 : 787675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787675 -389.34168 -389.34168 -41.53216 -10.606089 -15.83178 -98.158611 -389.34168 0 787700 -389.34178 -389.34178 8.0188761 20.848039 -8.0084069 11.216997 -389.34178 0 787800 -389.34181 -389.34181 2.1265731 1.9097523 2.2278939 2.2420731 -389.34181 0 787900 -389.34181 -389.34181 0.1943588 0.21657527 0.19088348 0.17561764 -389.34181 0 788000 -389.34181 -389.34181 0.087329748 0.11912477 0.079922634 0.062941835 -389.34181 0 788100 -389.34181 -389.34181 -0.00038002202 0.0010328057 0.00061949252 -0.0027923643 -389.34181 0 788200 -389.34181 -389.34181 -1.5696003e-07 4.5865253e-06 -4.2729866e-06 -7.8441871e-07 -389.34181 0 788236 -389.34181 -389.34181 1.1282328e-07 4.398615e-07 -8.0216421e-07 7.0077257e-07 -389.34181 0 Loop time of 0.453266 on 1 procs for 561 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 = -389.341678362 -389.341814921 -389.341814921 Force two-norm initial, final = 0.122243 1.49625e-09 Force max component initial, final = 0.118907 9.71553e-10 Final line search alpha, max atom move = 1 9.71553e-10 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37777 | 0.37777 | 0.37777 | 0.0 | 83.34 Neigh | 0.0077324 | 0.0077324 | 0.0077324 | 0.0 | 1.71 Comm | 0.01533 | 0.01533 | 0.01533 | 0.0 | 3.38 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.03 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.15 Other | | 0.05163 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 788236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788236 -389.32563 -389.32563 102.4493 98.448766 94.449458 114.44967 -389.32563 0 788300 -389.32648 -389.32648 1.4697358 3.0346398 -3.2623548 4.6369225 -389.32648 0 788400 -389.32656 -389.32656 0.82915637 0.99908987 0.73346361 0.75491564 -389.32656 0 788500 -389.32656 -389.32656 0.6375373 0.53100634 0.54801325 0.83359232 -389.32656 0 788600 -389.32656 -389.32656 0.032206157 0.027847899 0.032588576 0.036181994 -389.32656 0 788700 -389.32656 -389.32656 -0.0067033455 0.011036081 -0.000270735 -0.030875382 -389.32656 0 788800 -389.32656 -389.32656 -5.499248e-05 0.00030348932 9.5006369e-05 -0.00056347313 -389.32656 0 788900 -389.32656 -389.32656 0.003486559 0.0024427664 0.0028271639 0.0051897467 -389.32656 0 789000 -389.32656 -389.32656 8.6252945e-08 2.6367474e-06 -5.8192941e-06 3.4413056e-06 -389.32656 0 789100 -389.32656 -389.32656 -6.0491902e-09 -1.5138748e-08 4.1195608e-09 -7.1283835e-09 -389.32656 0 789200 -389.32656 -389.32656 -2.0066674e-09 1.3641975e-10 -1.8026157e-09 -4.3538061e-09 -389.32656 0 789202 -389.32656 -389.32656 -4.877472e-08 -7.7426439e-08 -5.3809795e-08 -1.5087925e-08 -389.32656 0 Loop time of 0.886496 on 1 procs for 966 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.325631302 -389.326556067 -389.326556067 Force two-norm initial, final = 0.228366 1.16689e-10 Force max component initial, final = 0.138623 9.38132e-11 Final line search alpha, max atom move = 1 9.38132e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71876 | 0.71876 | 0.71876 | 0.0 | 81.08 Neigh | 0.025499 | 0.025499 | 0.025499 | 0.0 | 2.88 Comm | 0.041682 | 0.041682 | 0.041682 | 0.0 | 4.70 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.12 Other | | 0.09927 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 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 : 789202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789202 -389.31242 -389.31242 136.71406 175.83734 88.929508 145.37532 -389.31242 0 789300 -389.31362 -389.31362 25.273441 -4.1595787 3.4535135 76.526389 -389.31362 0 789400 -389.31368 -389.31368 -1.8209172 -0.99051293 0.80616928 -5.2784078 -389.31368 0 789500 -389.31369 -389.31369 -0.4603491 -0.6235348 -0.31811035 -0.43940214 -389.31369 0 789600 -389.31369 -389.31369 -0.2697154 -0.23358331 -0.45189551 -0.12366738 -389.31369 0 789700 -389.31369 -389.31369 0.0037672714 -0.0046287944 0.0057743522 0.010156256 -389.31369 0 789761 -389.31369 -389.31369 -0.030158034 -0.017442285 -0.018509059 -0.054522758 -389.31369 0 Loop time of 0.473054 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 = -389.312418704 -389.313688297 -389.313688297 Force two-norm initial, final = 0.305754 7.47109e-05 Force max component initial, final = 0.213047 6.60529e-05 Final line search alpha, max atom move = 1 6.60529e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35064 | 0.35064 | 0.35064 | 0.0 | 74.12 Neigh | 0.053743 | 0.053743 | 0.053743 | 0.0 | 11.36 Comm | 0.01849 | 0.01849 | 0.01849 | 0.0 | 3.91 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.13 Other | | 0.04946 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14399 Ave neighs/atom = 124.129 Neighbor list builds = 138 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 : 789761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789761 -389.30557 -389.30557 213.93483 298.48263 106.02858 237.29327 -389.30557 0 789800 -389.3074 -389.3074 -172.96692 -279.97342 -134.09344 -104.83391 -389.3074 0 789900 -389.30823 -389.30823 -0.041009289 0.12832246 1.2792241 -1.5305745 -389.30823 0 790000 -389.30824 -389.30824 -0.4983066 -0.52289955 -0.61925294 -0.35276732 -389.30824 0 790100 -389.30824 -389.30824 -0.090914633 -0.16501618 -0.044154284 -0.063573437 -389.30824 0 790200 -389.30824 -389.30824 0.10350806 0.010147968 0.27156399 0.028812222 -389.30824 0 790300 -389.30824 -389.30824 0.075281697 0.08141085 0.075696576 0.068737666 -389.30824 0 790400 -389.30824 -389.30824 1.6569333e-05 0.059729034 0.0057224226 -0.065401748 -389.30824 0 790500 -389.30824 -389.30824 0.0033392998 0.01017099 0.0016145524 -0.0017676428 -389.30824 0 790583 -389.30824 -389.30824 -2.0205404e-05 0.00025229964 -6.897714e-05 -0.00024393871 -389.30824 0 Loop time of 0.671084 on 1 procs for 822 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 = -389.305572934 -389.30823974 -389.30823974 Force two-norm initial, final = 0.486368 9.30972e-07 Force max component initial, final = 0.361822 3.06064e-07 Final line search alpha, max atom move = 1 3.06064e-07 Iterations, force evaluations = 822 1643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53716 | 0.53716 | 0.53716 | 0.0 | 80.04 Neigh | 0.031502 | 0.031502 | 0.031502 | 0.0 | 4.69 Comm | 0.02421 | 0.02421 | 0.02421 | 0.0 | 3.61 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.14 Other | | 0.07712 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14350 ave 14350 max 14350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14350 Ave neighs/atom = 123.707 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 : 790583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790583 -389.31154 -389.31154 254.90902 329.20267 96.542382 338.98201 -389.31154 0 790600 -389.3131 -389.3131 13.437483 35.153291 43.795174 -38.636017 -389.3131 0 790700 -389.31448 -389.31448 5.7355495 15.824034 -10.40755 11.790165 -389.31448 0 790800 -389.31454 -389.31454 2.2596595 2.2219684 2.4239283 2.1330818 -389.31454 0 790900 -389.31454 -389.31454 -0.084707901 -0.072969555 -0.23625938 0.055105227 -389.31454 0 791000 -389.31454 -389.31454 -0.060935893 -0.063332624 -0.059857269 -0.059617786 -389.31454 0 791052 -389.31454 -389.31454 -0.0064441907 0.039827111 -0.031993749 -0.027165934 -389.31454 0 Loop time of 0.409979 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 = -389.311543087 -389.314540216 -389.314540216 Force two-norm initial, final = 0.589993 7.33027e-05 Force max component initial, final = 0.411254 4.83495e-05 Final line search alpha, max atom move = 1 4.83495e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30376 | 0.30376 | 0.30376 | 0.0 | 74.09 Neigh | 0.045486 | 0.045486 | 0.045486 | 0.0 | 11.09 Comm | 0.016058 | 0.016058 | 0.016058 | 0.0 | 3.92 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.13 Other | | 0.04402 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 791052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791052 -389.32296 -389.32296 93.673874 58.834284 31.3237 190.86364 -389.32296 0 791100 -389.32333 -389.32333 7.4502559 8.0062393 1.7506403 12.593888 -389.32333 0 791200 -389.32337 -389.32337 -0.77149194 -1.1526694 -0.3737538 -0.78805264 -389.32337 0 791300 -389.32337 -389.32337 0.089822838 -0.38051013 0.011516242 0.63846241 -389.32337 0 791400 -389.32337 -389.32337 0.020612729 0.1957252 -0.14363131 0.0097442894 -389.32337 0 791500 -389.32337 -389.32337 0.018596454 0.011713844 0.04534025 -0.0012647335 -389.32337 0 791528 -389.32337 -389.32337 -0.0059285373 0.022419413 -0.017442472 -0.022762553 -389.32337 0 Loop time of 0.472407 on 1 procs for 476 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 = -389.322956438 -389.323372046 -389.323372046 Force two-norm initial, final = 0.247196 4.52399e-05 Force max component initial, final = 0.231729 2.76322e-05 Final line search alpha, max atom move = 1 2.76322e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37878 | 0.37878 | 0.37878 | 0.0 | 80.18 Neigh | 0.02441 | 0.02441 | 0.02441 | 0.0 | 5.17 Comm | 0.026207 | 0.026207 | 0.026207 | 0.0 | 5.55 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.11 Other | | 0.04237 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 791528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791528 -389.32761 -389.32761 16.227656 10.727323 -1.2702845 39.225929 -389.32761 0 791600 -389.32763 -389.32763 2.8309845 3.5139794 1.7730466 3.2059275 -389.32763 0 791700 -389.32763 -389.32763 0.037661665 0.50430095 -0.03797322 -0.35334274 -389.32763 0 791800 -389.32763 -389.32763 -0.010905869 -0.015161144 -0.0039926747 -0.013563789 -389.32763 0 791900 -389.32763 -389.32763 -2.0807265e-05 -0.00097472336 0.0016297548 -0.00071745328 -389.32763 0 791926 -389.32763 -389.32763 1.8200366e-05 1.885301e-05 1.8549647e-05 1.7198442e-05 -389.32763 0 Loop time of 0.342089 on 1 procs for 398 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 = -389.327613676 -389.327628172 -389.327628172 Force two-norm initial, final = 0.0497721 4.69243e-08 Force max component initial, final = 0.047634 2.2895e-08 Final line search alpha, max atom move = 1 2.2895e-08 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29108 | 0.29108 | 0.29108 | 0.0 | 85.09 Neigh | 0.0047281 | 0.0047281 | 0.0047281 | 0.0 | 1.38 Comm | 0.010498 | 0.010498 | 0.010498 | 0.0 | 3.07 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.13 Other | | 0.03524 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 791926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791926 -389.32628 -389.32628 -20.716079 -1.120519 -4.2144009 -56.813318 -389.32628 0 792000 -389.3263 -389.3263 0.1716852 0.054456387 0.044942991 0.41565621 -389.3263 0 792100 -389.3263 -389.3263 0.37277262 0.76622278 0.086611257 0.26548383 -389.3263 0 792200 -389.3263 -389.3263 0.13429702 0.10479213 0.1823236 0.11577534 -389.3263 0 792300 -389.3263 -389.3263 0.0041426518 0.02003265 -0.0121716 0.0045669057 -389.3263 0 792400 -389.3263 -389.3263 4.6223072e-06 1.5889364e-05 1.6631657e-05 -1.8654099e-05 -389.3263 0 792500 -389.3263 -389.3263 8.8806337e-07 7.9444102e-07 8.5746345e-07 1.0122856e-06 -389.3263 0 792548 -389.3263 -389.3263 2.184386e-09 -3.6963828e-09 6.7782209e-09 3.4713198e-09 -389.3263 0 Loop time of 0.538401 on 1 procs for 622 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.326275749 -389.326301718 -389.326301718 Force two-norm initial, final = 0.0695443 3.06467e-11 Force max component initial, final = 0.0689934 8.23086e-12 Final line search alpha, max atom move = 1 8.23086e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45768 | 0.45768 | 0.45768 | 0.0 | 85.01 Neigh | 0.0083499 | 0.0083499 | 0.0083499 | 0.0 | 1.55 Comm | 0.016355 | 0.016355 | 0.016355 | 0.0 | 3.04 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.13 Other | | 0.05516 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 792548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792548 -389.31922 -389.31922 -47.104395 -13.069495 -16.9248 -111.31889 -389.31922 0 792600 -389.31934 -389.31934 -0.28564543 -1.5429593 -0.023567741 0.70959073 -389.31934 0 792700 -389.31935 -389.31935 0.75779117 0.42803548 1.0341741 0.81116394 -389.31935 0 792800 -389.31935 -389.31935 0.11435197 0.10324981 0.26438265 -0.024576553 -389.31935 0 792900 -389.31935 -389.31935 0.0040414705 0.059118845 0.011920726 -0.058915159 -389.31935 0 793000 -389.31935 -389.31935 -0.00017693894 -0.00051754335 0.0005540628 -0.00056733628 -389.31935 0 793100 -389.31935 -389.31935 0.00019782032 2.0865269e-05 0.00025885815 0.00031373755 -389.31935 0 793169 -389.31935 -389.31935 1.2501798e-05 1.5769349e-05 7.1616983e-06 1.4574347e-05 -389.31935 0 Loop time of 0.507433 on 1 procs for 621 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 = -389.31921875 -389.319348219 -389.319348219 Force two-norm initial, final = 0.138563 3.07914e-08 Force max component initial, final = 0.135179 1.91462e-08 Final line search alpha, max atom move = 1 1.91462e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42189 | 0.42189 | 0.42189 | 0.0 | 83.14 Neigh | 0.009876 | 0.009876 | 0.009876 | 0.0 | 1.95 Comm | 0.01709 | 0.01709 | 0.01709 | 0.0 | 3.37 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.14 Other | | 0.05776 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 793169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793169 -389.30831 -389.30831 -146.86868 -158.15663 -66.517445 -215.93197 -389.30831 0 793200 -389.30896 -389.30896 21.028794 3.294791 23.026832 36.76476 -389.30896 0 793300 -389.3092 -389.3092 2.9329351 3.0107421 3.1011347 2.6869284 -389.3092 0 793400 -389.3092 -389.3092 -0.2339778 -0.79523936 -0.23951948 0.33282545 -389.3092 0 793500 -389.3092 -389.3092 1.0334011 0.85078528 1.0943347 1.1550834 -389.3092 0 793600 -389.3092 -389.3092 0.086204575 0.12056136 0.29122056 -0.1531682 -389.3092 0 793700 -389.3092 -389.3092 -0.0021241393 0.033340844 -0.0034147972 -0.036298465 -389.3092 0 793800 -389.3092 -389.3092 0.012280409 0.037126528 0.011950099 -0.012235399 -389.3092 0 793860 -389.3092 -389.3092 -0.018261647 -0.019704322 -0.018570462 -0.016510156 -389.3092 0 Loop time of 0.832645 on 1 procs for 691 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.30830731 -389.309202792 -389.309202792 Force two-norm initial, final = 0.337531 4.29578e-05 Force max component initial, final = 0.262186 2.39153e-05 Final line search alpha, max atom move = 1 2.39153e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69145 | 0.69145 | 0.69145 | 0.0 | 83.04 Neigh | 0.033682 | 0.033682 | 0.033682 | 0.0 | 4.05 Comm | 0.024986 | 0.024986 | 0.024986 | 0.0 | 3.00 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.09 Other | | 0.08168 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 793860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793860 -389.30266 -389.30266 -277.63203 -350.39194 -118.30608 -364.19806 -389.30266 0 793900 -389.30617 -389.30617 324.60124 327.11303 411.97749 234.71321 -389.30617 0 794000 -389.30764 -389.30764 3.1774671 1.8528628 4.018649 3.6608896 -389.30764 0 794100 -389.30771 -389.30771 1.6608651 -0.65173815 1.9692062 3.6651272 -389.30771 0 794200 -389.30771 -389.30771 -0.19585943 -0.1669657 -0.16034351 -0.26026908 -389.30771 0 794300 -389.30771 -389.30771 0.0088519602 -0.0090186669 -0.044248822 0.079823369 -389.30771 0 794400 -389.30771 -389.30771 -0.0045436129 -0.012053569 -0.014719033 0.013141763 -389.30771 0 794500 -389.30771 -389.30771 -0.0026515896 0.011120783 0.00037247526 -0.019448027 -389.30771 0 794518 -389.30771 -389.30771 -0.004068473 -0.0042249336 -0.013472018 0.0054915326 -389.30771 0 Loop time of 0.961472 on 1 procs for 658 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 = -389.302659277 -389.30771169 -389.30771169 Force two-norm initial, final = 0.635104 3.26228e-05 Force max component initial, final = 0.442027 1.6323e-05 Final line search alpha, max atom move = 1 1.6323e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75676 | 0.75676 | 0.75676 | 0.0 | 78.71 Neigh | 0.075309 | 0.075309 | 0.075309 | 0.0 | 7.83 Comm | 0.016926 | 0.016926 | 0.016926 | 0.0 | 1.76 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.07 Other | | 0.1116 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14412 ave 14412 max 14412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14412 Ave neighs/atom = 124.241 Neighbor list builds = 90 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 : 794518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794518 -389.31471 -389.31471 -252.96544 -247.28748 -126.13956 -385.46927 -389.31471 0 794600 -389.31823 -389.31823 47.858657 114.03275 45.49419 -15.950964 -389.31823 0 794700 -389.31848 -389.31848 -0.10412009 -0.21058223 -0.03409164 -0.067686402 -389.31848 0 794800 -389.31848 -389.31848 0.017640265 0.044573712 0.013847596 -0.0055005119 -389.31848 0 794900 -389.31848 -389.31848 -0.026528596 0.00099415369 0.039687803 -0.12026775 -389.31848 0 795000 -389.31848 -389.31848 -0.0035577571 -0.0034510432 -0.0014073986 -0.0058148295 -389.31848 0 795100 -389.31848 -389.31848 -2.26265e-05 -3.834192e-05 -0.00015647229 0.00012693471 -389.31848 0 795200 -389.31848 -389.31848 -2.6174907e-05 -4.1837474e-05 -1.5888348e-05 -2.0798899e-05 -389.31848 0 795214 -389.31848 -389.31848 -2.0145784e-05 -2.1204876e-05 -1.8417637e-05 -2.0814839e-05 -389.31848 0 Loop time of 1.03182 on 1 procs for 696 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.314711335 -389.318483018 -389.318483018 Force two-norm initial, final = 0.582958 5.15861e-08 Force max component initial, final = 0.467258 2.56794e-08 Final line search alpha, max atom move = 1 2.56794e-08 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78815 | 0.78815 | 0.78815 | 0.0 | 76.38 Neigh | 0.066591 | 0.066591 | 0.066591 | 0.0 | 6.45 Comm | 0.030424 | 0.030424 | 0.030424 | 0.0 | 2.95 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.07 Other | | 0.1459 | | | 14.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14442 ave 14442 max 14442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14442 Ave neighs/atom = 124.5 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 : 795214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795214 -389.3314 -389.3314 -195.97901 -139.53947 -114.24868 -334.14887 -389.3314 0 795300 -389.33354 -389.33354 -0.27047016 2.7450004 -2.1093314 -1.4470795 -389.33354 0 795400 -389.33361 -389.33361 0.56422573 0.010343471 1.2127123 0.4696214 -389.33361 0 795500 -389.33361 -389.33361 0.92639914 1.0932759 0.30505091 1.3808707 -389.33361 0 795600 -389.33362 -389.33362 -0.14331226 0.33085757 -0.10944395 -0.6513504 -389.33362 0 795700 -389.33362 -389.33362 -0.00034756445 -0.0016649256 0.0023605811 -0.0017383489 -389.33362 0 795753 -389.33362 -389.33362 0.00041539696 -1.8525131e-06 0.00074254292 0.00050550046 -389.33362 0 Loop time of 0.547049 on 1 procs for 539 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 = -389.331404131 -389.333615224 -389.333615224 Force two-norm initial, final = 0.468981 1.12729e-06 Force max component initial, final = 0.404719 8.98859e-07 Final line search alpha, max atom move = 1 8.98859e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43078 | 0.43078 | 0.43078 | 0.0 | 78.75 Neigh | 0.032635 | 0.032635 | 0.032635 | 0.0 | 5.97 Comm | 0.013597 | 0.013597 | 0.013597 | 0.0 | 2.49 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.10 Other | | 0.06941 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14442 ave 14442 max 14442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14442 Ave neighs/atom = 124.5 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 : 795753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795753 -389.34747 -389.34747 -194.63216 -94.381968 -144.04461 -345.46991 -389.34747 0 795800 -389.34932 -389.34932 -14.852151 -16.806539 15.83115 -43.581063 -389.34932 0 795900 -389.34965 -389.34965 6.4902809 1.7958708 4.4793512 13.195621 -389.34965 0 796000 -389.34968 -389.34968 0.50681003 -0.56797055 0.69024859 1.398152 -389.34968 0 796100 -389.34968 -389.34968 0.25123389 0.24503669 0.31381883 0.19484613 -389.34968 0 796200 -389.34968 -389.34968 0.0061231829 0.064368776 0.027548224 -0.073547451 -389.34968 0 796300 -389.34968 -389.34968 0.10531128 0.089945665 -0.016658147 0.24264632 -389.34968 0 796400 -389.34968 -389.34968 -0.037455356 -0.043925013 -0.053253382 -0.015187671 -389.34968 0 796500 -389.34968 -389.34968 -0.017945307 -0.010240292 -0.017221016 -0.026374613 -389.34968 0 796600 -389.34968 -389.34968 -5.0018052e-07 8.2127945e-06 -1.8265537e-05 8.5522005e-06 -389.34968 0 796700 -389.34968 -389.34968 6.3401966e-08 -4.2723858e-07 2.3937586e-07 3.7806862e-07 -389.34968 0 796800 -389.34968 -389.34968 -1.0462097e-08 -6.0095129e-08 -1.5632553e-09 3.0272095e-08 -389.34968 0 796808 -389.34968 -389.34968 -6.1127006e-09 2.7911792e-10 -6.3925911e-08 4.5308691e-08 -389.34968 0 Loop time of 1.039 on 1 procs for 1055 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.347471625 -389.349675535 -389.349675535 Force two-norm initial, final = 0.478272 9.53845e-11 Force max component initial, final = 0.418224 7.73578e-11 Final line search alpha, max atom move = 1 7.73578e-11 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83768 | 0.83768 | 0.83768 | 0.0 | 80.62 Neigh | 0.050128 | 0.050128 | 0.050128 | 0.0 | 4.82 Comm | 0.04309 | 0.04309 | 0.04309 | 0.0 | 4.15 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.10 Other | | 0.1068 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 Neighbor list builds = 139 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 : 796808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796808 -389.36263 -389.36263 -200.89864 -74.205477 -164.97604 -363.51439 -389.36263 0 796900 -389.365 -389.365 -1.1425532 -2.5091326 -0.36328026 -0.55524671 -389.365 0 797000 -389.36501 -389.36501 0.95693638 -0.23200076 1.3814395 1.7213704 -389.36501 0 797100 -389.36502 -389.36502 1.3099357 1.3955677 1.1560434 1.378196 -389.36502 0 797200 -389.36502 -389.36502 0.24779568 0.37023319 0.14115327 0.23200058 -389.36502 0 797300 -389.36502 -389.36502 7.1356488e-05 0.0023702047 -0.0019721197 -0.00018401561 -389.36502 0 797400 -389.36502 -389.36502 5.1623697e-06 1.0226581e-05 9.2493602e-07 4.3355925e-06 -389.36502 0 797500 -389.36502 -389.36502 -1.9696768e-09 8.5540181e-11 4.5318914e-09 -1.0526462e-08 -389.36502 0 797586 -389.36502 -389.36502 9.1349472e-09 2.0326521e-09 1.202425e-08 1.334794e-08 -389.36502 0 Loop time of 1.14061 on 1 procs for 778 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 = -389.362633384 -389.365015589 -389.365015589 Force two-norm initial, final = 0.503879 2.27172e-11 Force max component initial, final = 0.439876 1.61536e-11 Final line search alpha, max atom move = 1 1.61536e-11 Iterations, force evaluations = 778 1555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92227 | 0.92227 | 0.92227 | 0.0 | 80.86 Neigh | 0.022619 | 0.022619 | 0.022619 | 0.0 | 1.98 Comm | 0.035413 | 0.035413 | 0.035413 | 0.0 | 3.10 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.07 Other | | 0.1594 | | | 13.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 797586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797586 -389.37555 -389.37555 -199.93674 -68.71645 -159.36721 -371.72656 -389.37555 0 797600 -389.37744 -389.37744 27.835568 22.909681 27.171772 33.425251 -389.37744 0 797700 -389.37815 -389.37815 1.23719 2.621043 0.01395867 1.0765683 -389.37815 0 797800 -389.37815 -389.37815 0.38838629 0.11448294 0.44440007 0.60627586 -389.37815 0 797900 -389.37815 -389.37815 0.15042725 0.1576652 0.17850451 0.11511204 -389.37815 0 798000 -389.37815 -389.37815 0.014075195 0.0013563847 0.044293298 -0.0034240968 -389.37815 0 798032 -389.37815 -389.37815 0.026295471 0.030408289 0.010932015 0.03754611 -389.37815 0 Loop time of 0.373708 on 1 procs for 446 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 = -389.375549897 -389.378150494 -389.378150494 Force two-norm initial, final = 0.509999 7.41889e-05 Force max component initial, final = 0.449625 4.542e-05 Final line search alpha, max atom move = 1 4.542e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27688 | 0.27688 | 0.27688 | 0.0 | 74.09 Neigh | 0.052192 | 0.052192 | 0.052192 | 0.0 | 13.97 Comm | 0.011404 | 0.011404 | 0.011404 | 0.0 | 3.05 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.12 Other | | 0.0327 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14512 ave 14512 max 14512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14512 Ave neighs/atom = 125.103 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 : 798032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798032 -389.38798 -389.38798 -333.42228 -217.85717 -191.11254 -591.29714 -389.38798 0 798100 -389.39456 -389.39456 -130.55381 -29.104624 -172.77265 -189.78417 -389.39456 0 798200 -389.39503 -389.39503 4.2308507 1.9302955 7.3258126 3.436444 -389.39503 0 798300 -389.39504 -389.39504 -0.2956505 -0.44151326 -0.032805911 -0.41263233 -389.39504 0 798400 -389.39504 -389.39504 0.15672169 0.25622401 0.064504022 0.14943704 -389.39504 0 798500 -389.39504 -389.39504 0.022118511 0.016555009 -0.010802893 0.060603416 -389.39504 0 798600 -389.39504 -389.39504 0.0081471688 -0.014697833 0.016119493 0.023019847 -389.39504 0 798700 -389.39504 -389.39504 -0.0023134449 0.015316151 -0.01064854 -0.011607946 -389.39504 0 Loop time of 0.459214 on 1 procs for 668 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 = -389.387980514 -389.395037109 -389.395037109 Force two-norm initial, final = 0.810446 2.98806e-05 Force max component initial, final = 0.714901 1.8497e-05 Final line search alpha, max atom move = 1 1.8497e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35448 | 0.35448 | 0.35448 | 0.0 | 77.19 Neigh | 0.042356 | 0.042356 | 0.042356 | 0.0 | 9.22 Comm | 0.016891 | 0.016891 | 0.016891 | 0.0 | 3.68 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.13 Other | | 0.0448 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 121 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 : 798700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798700 -389.4192 -389.4192 -456.29651 -327.04093 -213.42804 -828.42055 -389.4192 0 798800 -389.42991 -389.42991 13.830731 16.057093 12.390205 13.044893 -389.42991 0 798900 -389.43004 -389.43004 -0.38481715 -0.45153322 -0.67793162 -0.024986595 -389.43004 0 799000 -389.43005 -389.43005 1.0537348 0.89079597 1.2704394 0.99996909 -389.43005 0 799061 -389.43005 -389.43005 0.035743006 0.035650527 0.03821253 0.033365961 -389.43005 0 Loop time of 0.27003 on 1 procs for 361 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 = -389.419201038 -389.430045981 -389.430045981 Force two-norm initial, final = 1.12319 7.50881e-05 Force max component initial, final = 1.00066 4.60982e-05 Final line search alpha, max atom move = 1 4.60982e-05 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19665 | 0.19665 | 0.19665 | 0.0 | 72.82 Neigh | 0.038141 | 0.038141 | 0.038141 | 0.0 | 14.12 Comm | 0.010262 | 0.010262 | 0.010262 | 0.0 | 3.80 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.11 Other | | 0.02461 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 104 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 : 799061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799061 -389.47166 -389.47166 -458.71786 -359.51331 -244.23589 -772.40438 -389.47166 0 799100 -389.47935 -389.47935 -25.307161 -30.48191 -32.999647 -12.439926 -389.47935 0 799200 -389.47986 -389.47986 -2.1320393 -2.5615335 -0.91782679 -2.9167576 -389.47986 0 799300 -389.47987 -389.47987 -1.0525626 -1.3549285 -0.82924633 -0.97351295 -389.47987 0 799400 -389.47987 -389.47987 0.17563357 0.16806508 0.40619961 -0.047363994 -389.47987 0 799500 -389.47987 -389.47987 0.26092466 0.088593153 0.24459803 0.44958281 -389.47987 0 799600 -389.47987 -389.47987 0.10895606 0.085441839 0.11706671 0.12435963 -389.47987 0 799700 -389.47987 -389.47987 0.031644939 0.033469734 0.031558811 0.029906271 -389.47987 0 799758 -389.47987 -389.47987 0.030710404 0.049925659 0.024313324 0.01789223 -389.47987 0 Loop time of 0.456874 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 = -389.47165694 -389.479870651 -389.479870651 Force two-norm initial, final = 1.08915 7.17123e-05 Force max component initial, final = 0.932011 6.01925e-05 Final line search alpha, max atom move = 1 6.01925e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35677 | 0.35677 | 0.35677 | 0.0 | 78.09 Neigh | 0.039206 | 0.039206 | 0.039206 | 0.0 | 8.58 Comm | 0.0162 | 0.0162 | 0.0162 | 0.0 | 3.55 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.13 Other | | 0.044 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 799758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799758 -389.52903 -389.52903 -365.04097 -273.43676 -192.52898 -629.15717 -389.52903 0 799800 -389.5339 -389.5339 4.2927678 -130.80963 127.48435 16.20359 -389.5339 0 799900 -389.53428 -389.53428 -6.4581742 -6.3297694 -5.701885 -7.3428681 -389.53428 0 800000 -389.5343 -389.5343 -0.29617265 2.7097525 -0.15034967 -3.4479207 -389.5343 0 800100 -389.5343 -389.5343 -0.0051134033 -0.12889261 -0.16252758 0.27607999 -389.5343 0 800200 -389.5343 -389.5343 0.0049579981 0.0025326444 0.0050082453 0.0073331046 -389.5343 0 800300 -389.5343 -389.5343 0.00018855429 0.0012555479 0.0030605114 -0.0037503965 -389.5343 0 800361 -389.5343 -389.5343 -0.00049564232 -0.0014013201 9.3995602e-05 -0.00017960244 -389.5343 0 Loop time of 0.402243 on 1 procs for 603 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 = -389.52902936 -389.534298348 -389.534298348 Force two-norm initial, final = 0.878394 1.74572e-06 Force max component initial, final = 0.758542 1.68849e-06 Final line search alpha, max atom move = 1 1.68849e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3153 | 0.3153 | 0.3153 | 0.0 | 78.38 Neigh | 0.031835 | 0.031835 | 0.031835 | 0.0 | 7.91 Comm | 0.015288 | 0.015288 | 0.015288 | 0.0 | 3.80 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.13 Other | | 0.03918 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 800361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800361 -389.57939 -389.57939 -255.52529 -182.07175 -118.79918 -465.70495 -389.57939 0 800400 -389.58213 -389.58213 -10.878376 -6.9629838 -10.098841 -15.573301 -389.58213 0 800500 -389.58226 -389.58226 23.161353 14.176622 29.149102 26.158334 -389.58226 0 800600 -389.58226 -389.58226 -2.1565033 -3.4055688 -2.420907 -0.643034 -389.58226 0 800700 -389.58227 -389.58227 0.51852814 0.76329136 0.22142881 0.57086425 -389.58227 0 800800 -389.58227 -389.58227 -0.040442552 -0.059600281 -0.00063470548 -0.06109267 -389.58227 0 800897 -389.58227 -389.58227 0.00079640312 0.00062312259 0.0013930595 0.00037302725 -389.58227 0 Loop time of 0.369396 on 1 procs for 536 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 = -389.579394088 -389.582265109 -389.582265109 Force two-norm initial, final = 0.635435 2.00446e-06 Force max component initial, final = 0.561159 1.67788e-06 Final line search alpha, max atom move = 1 1.67788e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29654 | 0.29654 | 0.29654 | 0.0 | 80.28 Neigh | 0.021689 | 0.021689 | 0.021689 | 0.0 | 5.87 Comm | 0.012894 | 0.012894 | 0.012894 | 0.0 | 3.49 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.13 Other | | 0.0377 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 800897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800897 -389.61481 -389.61481 -157.94968 -121.32032 -56.565738 -295.96299 -389.61481 0 800900 -389.6149 -389.6149 150.28181 128.91038 77.704133 244.2309 -389.6149 0 801000 -389.61595 -389.61595 2.972294 4.6137319 5.2803291 -0.97717886 -389.61595 0 801100 -389.61596 -389.61596 -0.37808148 -0.16404926 -0.89926549 -0.070929676 -389.61596 0 801200 -389.61596 -389.61596 -0.63099672 -0.4634344 -0.9534561 -0.47609966 -389.61596 0 801300 -389.61596 -389.61596 -0.030914669 0.0051153728 -0.060383286 -0.037476095 -389.61596 0 801400 -389.61596 -389.61596 -0.011813246 -0.047168667 0.014054995 -0.0023260647 -389.61596 0 801500 -389.61596 -389.61596 -0.0078897395 -0.0012095484 -0.020529212 -0.0019304579 -389.61596 0 801552 -389.61596 -389.61596 -0.0018138306 -0.00024453324 -0.0035637432 -0.0016332154 -389.61596 0 Loop time of 0.550553 on 1 procs for 655 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 = -389.614805184 -389.615962291 -389.615962291 Force two-norm initial, final = 0.402122 6.79078e-06 Force max component initial, final = 0.356495 4.29139e-06 Final line search alpha, max atom move = 1 4.29139e-06 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43158 | 0.43158 | 0.43158 | 0.0 | 78.39 Neigh | 0.030781 | 0.030781 | 0.030781 | 0.0 | 5.59 Comm | 0.016458 | 0.016458 | 0.016458 | 0.0 | 2.99 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.10 Other | | 0.07105 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 86 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 : 801552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801552 -389.6314 -389.6314 -71.907927 -78.041535 -8.1771719 -129.50507 -389.6314 0 801600 -389.6316 -389.6316 -0.9232784 3.3051948 2.1281093 -8.2031393 -389.6316 0 801700 -389.63162 -389.63162 0.65396626 0.68384022 0.71731676 0.5607418 -389.63162 0 801800 -389.63162 -389.63162 -0.093723599 0.22634113 -0.32946622 -0.17804571 -389.63162 0 801900 -389.63162 -389.63162 -0.016281853 -0.08309362 0.080669775 -0.046421716 -389.63162 0 801946 -389.63162 -389.63162 -0.0011842528 -0.0052603688 -0.012221034 0.013928644 -389.63162 0 Loop time of 0.257853 on 1 procs for 394 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 = -389.631398053 -389.631616555 -389.631616555 Force two-norm initial, final = 0.186842 2.58897e-05 Force max component initial, final = 0.155959 1.67743e-05 Final line search alpha, max atom move = 1 1.67743e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21206 | 0.21206 | 0.21206 | 0.0 | 82.24 Neigh | 0.0091417 | 0.0091417 | 0.0091417 | 0.0 | 3.55 Comm | 0.0089242 | 0.0089242 | 0.0089242 | 0.0 | 3.46 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.13 Other | | 0.02732 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 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 : 801946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801946 -389.62921 -389.62921 4.8623798 -35.439967 27.874057 22.153049 -389.62921 0 802000 -389.62922 -389.62922 3.3616173 4.7345548 0.96797942 4.3823178 -389.62922 0 802100 -389.62922 -389.62922 -0.011097942 -0.048165944 -0.044727001 0.059599119 -389.62922 0 802187 -389.62922 -389.62922 0.0020259275 -0.0087053335 0.010133232 0.0046498842 -389.62922 0 Loop time of 0.220752 on 1 procs for 241 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 = -389.629208913 -389.62921842 -389.62921842 Force two-norm initial, final = 0.0610082 1.8956e-05 Force max component initial, final = 0.0426753 1.22016e-05 Final line search alpha, max atom move = 1 1.22016e-05 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18115 | 0.18115 | 0.18115 | 0.0 | 82.06 Neigh | 0.0012779 | 0.0012779 | 0.0012779 | 0.0 | 0.58 Comm | 0.0047386 | 0.0047386 | 0.0047386 | 0.0 | 2.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.08 Other | | 0.03338 | | | 15.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 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 : 802187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802187 -389.6114 -389.6114 74.543581 21.077 53.418391 149.13535 -389.6114 0 802200 -389.61164 -389.61164 0.81834328 -1.1961287 -36.046608 39.697767 -389.61164 0 802300 -389.61169 -389.61169 1.2661486 0.79259443 1.4577816 1.5480697 -389.61169 0 802400 -389.61169 -389.61169 0.084722238 0.33591445 -0.01406881 -0.067678924 -389.61169 0 802500 -389.61169 -389.61169 0.043491418 0.18717254 0.048715689 -0.10541398 -389.61169 0 802600 -389.61169 -389.61169 0.12335965 0.068265661 0.29864006 0.0031732399 -389.61169 0 802615 -389.61169 -389.61169 0.00015553202 0.0092972783 -0.037214741 0.028384059 -389.61169 0 Loop time of 0.533804 on 1 procs for 428 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 = -389.611403803 -389.611691593 -389.611691593 Force two-norm initial, final = 0.198347 5.78764e-05 Force max component initial, final = 0.179584 4.48174e-05 Final line search alpha, max atom move = 1 4.48174e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40656 | 0.40656 | 0.40656 | 0.0 | 76.16 Neigh | 0.019971 | 0.019971 | 0.019971 | 0.0 | 3.74 Comm | 0.010556 | 0.010556 | 0.010556 | 0.0 | 1.98 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.08 Other | | 0.09619 | | | 18.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 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 : 802615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802615 -389.58313 -389.58313 142.79804 107.73896 71.243908 249.41124 -389.58313 0 802700 -389.58388 -389.58388 -9.5556805 -9.7337783 -11.162161 -7.7711028 -389.58388 0 802800 -389.58391 -389.58391 0.083145823 0.081100879 0.052177141 0.11615945 -389.58391 0 802900 -389.58391 -389.58391 0.097967585 0.089476943 0.27132407 -0.066898259 -389.58391 0 803000 -389.58391 -389.58391 -0.0026505448 -0.0017252722 0.0042695979 -0.01049596 -389.58391 0 803096 -389.58391 -389.58391 -0.0030985308 -0.0033287799 -0.004147539 -0.0018192736 -389.58391 0 Loop time of 0.403412 on 1 procs for 481 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.583134164 -389.583910825 -389.583910825 Force two-norm initial, final = 0.347133 1.26491e-05 Force max component initial, final = 0.300361 4.99615e-06 Final line search alpha, max atom move = 1 4.99615e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30794 | 0.30794 | 0.30794 | 0.0 | 76.33 Neigh | 0.047738 | 0.047738 | 0.047738 | 0.0 | 11.83 Comm | 0.011901 | 0.011901 | 0.011901 | 0.0 | 2.95 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.11 Other | | 0.03529 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 46 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 : 803096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803096 -389.55082 -389.55082 220.32596 245.59631 85.516434 329.86514 -389.55082 0 803100 -389.55113 -389.55113 -32.193979 -63.739834 -287.39496 254.55286 -389.55113 0 803200 -389.55216 -389.55216 1.5602753 -3.6232453 2.4707003 5.8333709 -389.55216 0 803300 -389.55217 -389.55217 2.5532404 1.6496539 5.4858915 0.524176 -389.55217 0 803400 -389.55217 -389.55217 1.350593 1.3263773 -0.086205389 2.811607 -389.55217 0 803500 -389.55217 -389.55217 0.55826275 0.14286048 0.81759703 0.71433075 -389.55217 0 803600 -389.55217 -389.55217 0.11353386 0.39937468 0.087032771 -0.14580588 -389.55217 0 803700 -389.55217 -389.55217 0.015821659 0.013343141 0.013314594 0.020807241 -389.55217 0 803800 -389.55217 -389.55217 0.00041665751 -0.011156238 -0.00195993 0.014366141 -389.55217 0 803900 -389.55217 -389.55217 8.9727089e-08 1.3286015e-06 6.8454617e-07 -1.7439664e-06 -389.55217 0 803978 -389.55217 -389.55217 4.6988881e-09 3.2819045e-09 3.2976495e-09 7.5171102e-09 -389.55217 0 Loop time of 0.637653 on 1 procs for 882 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 = -389.55081835 -389.552172696 -389.552172696 Force two-norm initial, final = 0.515679 4.46437e-11 Force max component initial, final = 0.397326 1.0008e-11 Final line search alpha, max atom move = 1 1.0008e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51423 | 0.51423 | 0.51423 | 0.0 | 80.64 Neigh | 0.031569 | 0.031569 | 0.031569 | 0.0 | 4.95 Comm | 0.022962 | 0.022962 | 0.022962 | 0.0 | 3.60 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.14 Other | | 0.06787 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 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 : 803978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803978 -389.52212 -389.52212 313.38247 442.45582 98.425791 399.2658 -389.52212 0 804000 -389.52395 -389.52395 2.9821724 -26.971889 75.751984 -39.833578 -389.52395 0 804100 -389.52417 -389.52417 -1.0912559 -0.77302923 -1.665593 -0.83514541 -389.52417 0 804200 -389.52418 -389.52418 0.65371537 0.31440854 1.4543935 0.19234406 -389.52418 0 804300 -389.52418 -389.52418 -0.066308016 0.0021307957 -0.12335332 -0.077701528 -389.52418 0 804387 -389.52418 -389.52418 -0.00012410385 -0.00011262084 -0.00010444463 -0.00015524608 -389.52418 0 Loop time of 0.308923 on 1 procs for 409 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 = -389.522118156 -389.524179019 -389.524179019 Force two-norm initial, final = 0.736891 3.89564e-07 Force max component initial, final = 0.533107 1.87085e-07 Final line search alpha, max atom move = 1 1.87085e-07 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24487 | 0.24487 | 0.24487 | 0.0 | 79.27 Neigh | 0.020522 | 0.020522 | 0.020522 | 0.0 | 6.64 Comm | 0.010735 | 0.010735 | 0.010735 | 0.0 | 3.48 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.13 Other | | 0.03231 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 52 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 : 804387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804387 -389.50456 -389.50456 364.41948 562.93076 97.323078 433.00461 -389.50456 0 804400 -389.50634 -389.50634 -22.379323 -16.123413 -31.586489 -19.428068 -389.50634 0 804500 -389.50699 -389.50699 0.71006002 0.0099485413 1.4601567 0.6600748 -389.50699 0 804600 -389.50699 -389.50699 0.60400779 0.7483795 0.7162249 0.34741898 -389.50699 0 804700 -389.50699 -389.50699 0.26702977 0.20816448 0.5590606 0.033864244 -389.50699 0 804800 -389.50699 -389.50699 -0.3957858 -0.4051568 -0.42715793 -0.35504267 -389.50699 0 804900 -389.50699 -389.50699 -0.24223743 -0.18700173 -0.2728981 -0.26681247 -389.50699 0 805000 -389.50699 -389.50699 -0.10285824 -0.043845793 -0.1109316 -0.15379732 -389.50699 0 805100 -389.50699 -389.50699 0.013405276 0.034576494 0.050673198 -0.045033864 -389.50699 0 805200 -389.50699 -389.50699 0.023778538 0.045123338 0.033406031 -0.0071937545 -389.50699 0 805300 -389.50699 -389.50699 -0.027857445 -0.12323676 0.04951387 -0.0098494422 -389.50699 0 805400 -389.50699 -389.50699 -0.00076735113 0.0018995859 -0.0028396492 -0.0013619901 -389.50699 0 805500 -389.50699 -389.50699 0.0011276449 -0.0034405147 0.007035608 -0.00021215866 -389.50699 0 805520 -389.50699 -389.50699 0.00078792615 0.0023657879 -0.0007828669 0.00078085746 -389.50699 0 Loop time of 1.13131 on 1 procs for 1133 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 = -389.504562711 -389.506992838 -389.506992838 Force two-norm initial, final = 0.871782 3.19283e-06 Force max component initial, final = 0.67858 2.85169e-06 Final line search alpha, max atom move = 1 2.85169e-06 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95664 | 0.95664 | 0.95664 | 0.0 | 84.56 Neigh | 0.020524 | 0.020524 | 0.020524 | 0.0 | 1.81 Comm | 0.029798 | 0.029798 | 0.029798 | 0.0 | 2.63 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.09 Other | | 0.1231 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 55 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 : 805520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805520 -389.49653 -389.49653 234.41654 279.2738 58.599737 365.37608 -389.49653 0 805600 -389.49789 -389.49789 2.4007101 0.50348455 7.1082634 -0.40961766 -389.49789 0 805700 -389.49794 -389.49794 -1.8381753 -3.0490018 -1.095729 -1.3697951 -389.49794 0 805800 -389.49794 -389.49794 -1.3046141 -1.3932504 -0.28450472 -2.2360872 -389.49794 0 805900 -389.49794 -389.49794 -0.030667868 -0.039284849 -0.009844807 -0.042873948 -389.49794 0 806000 -389.49794 -389.49794 -0.0055401301 -0.065754687 0.027589856 0.02154444 -389.49794 0 806077 -389.49794 -389.49794 0.00037291038 0.00059375384 0.00011446214 0.00041051517 -389.49794 0 Loop time of 0.376301 on 1 procs for 557 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.496527196 -389.497939187 -389.497939187 Force two-norm initial, final = 0.564416 1.49062e-06 Force max component initial, final = 0.440686 7.16265e-07 Final line search alpha, max atom move = 1 7.16265e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29557 | 0.29557 | 0.29557 | 0.0 | 78.55 Neigh | 0.028825 | 0.028825 | 0.028825 | 0.0 | 7.66 Comm | 0.013672 | 0.013672 | 0.013672 | 0.0 | 3.63 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.02 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.13 Other | | 0.03764 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14611 ave 14611 max 14611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14611 Ave neighs/atom = 125.957 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 : 806077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806077 -389.48682 -389.48682 127.99844 21.787201 35.664621 326.5435 -389.48682 0 806100 -389.48752 -389.48752 2.2237776 8.5109958 6.7367381 -8.5764011 -389.48752 0 806200 -389.48782 -389.48782 -6.7056159 -5.667722 -5.6690276 -8.780098 -389.48782 0 806300 -389.48783 -389.48783 -0.84486796 -0.35878563 -0.40707352 -1.7687447 -389.48783 0 806400 -389.48783 -389.48783 -0.48791788 0.070936029 -1.1299067 -0.40478293 -389.48783 0 806500 -389.48783 -389.48783 0.051018539 -0.054421048 0.27726326 -0.069786591 -389.48783 0 806600 -389.48783 -389.48783 0.10460579 0.10571682 0.10922783 0.098872721 -389.48783 0 806700 -389.48783 -389.48783 0.0096768147 0.016493927 0.0054813443 0.0070551728 -389.48783 0 806800 -389.48783 -389.48783 -0.0027080957 0.041057897 -0.019488215 -0.029693969 -389.48783 0 806900 -389.48783 -389.48783 0.00099585546 -0.0040753709 -0.0003877689 0.0074507062 -389.48783 0 806932 -389.48783 -389.48783 0.00068715099 0.011678775 -0.012023892 0.0024065694 -389.48783 0 Loop time of 0.60088 on 1 procs for 855 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.486817489 -389.48782631 -389.48782631 Force two-norm initial, final = 0.400146 2.10322e-05 Force max component initial, final = 0.393999 1.45141e-05 Final line search alpha, max atom move = 1 1.45141e-05 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47175 | 0.47175 | 0.47175 | 0.0 | 78.51 Neigh | 0.036253 | 0.036253 | 0.036253 | 0.0 | 6.03 Comm | 0.019944 | 0.019944 | 0.019944 | 0.0 | 3.32 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.03 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.13 Other | | 0.07197 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14627 ave 14627 max 14627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14627 Ave neighs/atom = 126.095 Neighbor list builds = 103 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 : 806932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806932 -389.47375 -389.47375 144.3177 20.260179 36.504172 376.18874 -389.47375 0 807000 -389.47512 -389.47512 7.6409362 -12.855732 9.6519371 26.126604 -389.47512 0 807100 -389.47531 -389.47531 -0.55711478 -0.81840813 -0.23179243 -0.62114377 -389.47531 0 807200 -389.47531 -389.47531 -1.5872494 -1.7074882 -1.0530606 -2.0011995 -389.47531 0 807300 -389.47531 -389.47531 -0.11908752 -0.23637493 -0.15958296 0.038695322 -389.47531 0 807400 -389.47531 -389.47531 -0.03138944 -0.03651902 -0.032252062 -0.025397239 -389.47531 0 807500 -389.47531 -389.47531 -0.026951432 -0.049502399 -0.041596687 0.01024479 -389.47531 0 807600 -389.47531 -389.47531 -0.029802183 -0.025099534 -0.0090631542 -0.055243862 -389.47531 0 807700 -389.47531 -389.47531 -0.00053017474 0.0033533093 0.00041802777 -0.0053618613 -389.47531 0 807797 -389.47531 -389.47531 -0.0002402816 -0.00034816721 -0.00024892901 -0.00012374857 -389.47531 0 Loop time of 0.632031 on 1 procs for 865 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.47375087 -389.47531413 -389.47531413 Force two-norm initial, final = 0.459308 5.94696e-07 Force max component initial, final = 0.454023 4.20454e-07 Final line search alpha, max atom move = 1 4.20454e-07 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49615 | 0.49615 | 0.49615 | 0.0 | 78.50 Neigh | 0.036331 | 0.036331 | 0.036331 | 0.0 | 5.75 Comm | 0.036857 | 0.036857 | 0.036857 | 0.0 | 5.83 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.12 Other | | 0.06179 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14583 ave 14583 max 14583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14583 Ave neighs/atom = 125.716 Neighbor list builds = 94 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 : 807797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807797 -389.46076 -389.46076 179.78773 42.580165 42.331312 454.45171 -389.46076 0 807800 -389.46092 -389.46092 23.823252 26.546002 26.907667 18.016086 -389.46092 0 807900 -389.46342 -389.46342 -45.699192 -16.146812 -86.681967 -34.268796 -389.46342 0 808000 -389.46393 -389.46393 -1.2461114 -2.6647112 -0.22986551 -0.84375756 -389.46393 0 808100 -389.46394 -389.46394 0.5302941 0.21917881 0.41869622 0.95300727 -389.46394 0 808200 -389.46394 -389.46394 0.08909658 -0.45324467 0.1455542 0.57498021 -389.46394 0 808300 -389.46394 -389.46394 0.0035812952 0.0055579044 -0.0027557676 0.0079417488 -389.46394 0 808400 -389.46394 -389.46394 0.0043704634 0.002468492 0.0059836061 0.0046592921 -389.46394 0 808500 -389.46394 -389.46394 0.00049533579 0.00026940392 0.0018554938 -0.00063889037 -389.46394 0 808575 -389.46394 -389.46394 2.6462217e-05 1.7839551e-05 -4.4738118e-05 0.00010628522 -389.46394 0 Loop time of 0.624252 on 1 procs for 778 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 = -389.460763699 -389.463940807 -389.463940807 Force two-norm initial, final = 0.556077 1.71752e-07 Force max component initial, final = 0.5487 1.28232e-07 Final line search alpha, max atom move = 1 1.28232e-07 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49101 | 0.49101 | 0.49101 | 0.0 | 78.66 Neigh | 0.046707 | 0.046707 | 0.046707 | 0.0 | 7.48 Comm | 0.020416 | 0.020416 | 0.020416 | 0.0 | 3.27 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.12 Other | | 0.06524 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14545 ave 14545 max 14545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14545 Ave neighs/atom = 125.388 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 : 808575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808575 -389.45323 -389.45323 159.40591 19.320684 38.401381 420.49565 -389.45323 0 808600 -389.45458 -389.45458 -0.069366736 11.567967 34.213939 -45.990006 -389.45458 0 808700 -389.45532 -389.45532 3.4993468 5.8369821 12.426151 -7.7650923 -389.45532 0 808800 -389.45537 -389.45537 -1.2113378 -1.4097637 -1.8224022 -0.40184751 -389.45537 0 808900 -389.45537 -389.45537 -0.44439161 -0.30509813 -0.18968443 -0.83839227 -389.45537 0 809000 -389.45538 -389.45538 0.066667705 0.028847033 0.18658573 -0.01542965 -389.45538 0 809100 -389.45538 -389.45538 -0.0001216554 0.0011050001 0.0002287887 -0.001698755 -389.45538 0 809200 -389.45538 -389.45538 -3.9765449e-06 1.2234481e-05 7.9107591e-06 -3.2074875e-05 -389.45538 0 809300 -389.45538 -389.45538 -4.1793129e-06 1.165125e-05 -4.6457027e-06 -1.9543486e-05 -389.45538 0 809375 -389.45538 -389.45538 8.0748914e-10 1.6650624e-09 5.7671242e-10 1.8069259e-10 -389.45538 0 Loop time of 0.662092 on 1 procs for 800 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 = -389.453230472 -389.455376187 -389.455376187 Force two-norm initial, final = 0.512895 1.93646e-11 Force max component initial, final = 0.508073 7.24801e-12 Final line search alpha, max atom move = 1 7.24801e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51605 | 0.51605 | 0.51605 | 0.0 | 77.94 Neigh | 0.044052 | 0.044052 | 0.044052 | 0.0 | 6.65 Comm | 0.034783 | 0.034783 | 0.034783 | 0.0 | 5.25 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.10 Other | | 0.06639 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14513 ave 14513 max 14513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14513 Ave neighs/atom = 125.112 Neighbor list builds = 138 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 : 809375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809375 -389.44638 -389.44638 -42.768669 -227.15661 2.6389794 96.211623 -389.44638 0 809400 -389.44654 -389.44654 2.3653407 -13.604921 15.290966 5.4099766 -389.44654 0 809500 -389.44655 -389.44655 -0.054636263 -0.29199903 -0.19657272 0.32466295 -389.44655 0 809584 -389.44655 -389.44655 0.015206447 -0.027520649 0.047168605 0.025971386 -389.44655 0 Loop time of 0.302702 on 1 procs for 209 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.446383264 -389.446547052 -389.446547052 Force two-norm initial, final = 0.299722 7.54146e-05 Force max component initial, final = 0.274606 5.70155e-05 Final line search alpha, max atom move = 1 5.70155e-05 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26761 | 0.26761 | 0.26761 | 0.0 | 88.41 Neigh | 0.0059164 | 0.0059164 | 0.0059164 | 0.0 | 1.95 Comm | 0.0050101 | 0.0050101 | 0.0050101 | 0.0 | 1.66 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.01 Modify | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.07 Other | | 0.02392 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14521 ave 14521 max 14521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14521 Ave neighs/atom = 125.181 Neighbor list builds = 16 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 : 809584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809584 -389.44273 -389.44273 -228.8379 -518.98722 -33.277747 -134.24873 -389.44273 0 809600 -389.44355 -389.44355 -56.225769 -79.056169 -1.3482651 -88.272872 -389.44355 0 809700 -389.44366 -389.44366 -0.22024185 -0.51081102 0.17554251 -0.32545704 -389.44366 0 809800 -389.44366 -389.44366 0.1276436 0.29204859 0.064664036 0.026218171 -389.44366 0 809900 -389.44366 -389.44366 0.24455492 0.4123191 0.05265293 0.26869274 -389.44366 0 810000 -389.44366 -389.44366 -0.0020237464 -0.033604638 0.025486868 0.0020465304 -389.44366 0 810100 -389.44366 -389.44366 1.887682e-05 1.830361e-05 1.6950503e-05 2.1376348e-05 -389.44366 0 810200 -389.44366 -389.44366 -1.1547375e-07 -1.2183489e-07 -1.104151e-07 -1.1417127e-07 -389.44366 0 810300 -389.44366 -389.44366 -4.5940166e-08 -5.2268589e-08 -5.3417896e-08 -3.2134012e-08 -389.44366 0 810400 -389.44366 -389.44366 -2.6264268e-09 -3.8975168e-09 -1.7914055e-09 -2.1903582e-09 -389.44366 0 810449 -389.44366 -389.44366 1.4637268e-09 2.3525684e-09 5.596685e-10 1.4789434e-09 -389.44366 0 Loop time of 0.873194 on 1 procs for 865 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.44272997 -389.443657417 -389.443657417 Force two-norm initial, final = 0.652815 3.69861e-12 Force max component initial, final = 0.627368 2.84463e-12 Final line search alpha, max atom move = 1 2.84463e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7683 | 0.7683 | 0.7683 | 0.0 | 87.99 Neigh | 0.010197 | 0.010197 | 0.010197 | 0.0 | 1.17 Comm | 0.018537 | 0.018537 | 0.018537 | 0.0 | 2.12 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.09 Other | | 0.07517 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 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 : 810449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810449 -389.44911 -389.44911 -234.63473 -472.68087 -34.395458 -196.82785 -389.44911 0 810500 -389.45011 -389.45011 9.9660781 21.033886 -5.7054876 14.569836 -389.45011 0 810600 -389.45016 -389.45016 2.3760719 1.4895614 3.02225 2.6164043 -389.45016 0 810700 -389.45016 -389.45016 0.034541735 -0.11079841 0.24438731 -0.029963699 -389.45016 0 810800 -389.45016 -389.45016 0.010664149 -0.017985351 0.034500858 0.015476939 -389.45016 0 810881 -389.45016 -389.45016 -0.00055515333 -0.0080799174 0.0023275274 0.0040869301 -389.45016 0 Loop time of 0.286853 on 1 procs for 432 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 = -389.44910703 -389.450157311 -389.450157311 Force two-norm initial, final = 0.624418 1.14554e-05 Force max component initial, final = 0.571178 9.7654e-06 Final line search alpha, max atom move = 1 9.7654e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22797 | 0.22797 | 0.22797 | 0.0 | 79.47 Neigh | 0.019322 | 0.019322 | 0.019322 | 0.0 | 6.74 Comm | 0.010202 | 0.010202 | 0.010202 | 0.0 | 3.56 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.13 Other | | 0.02892 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 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 : 810881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810881 -389.46031 -389.46031 -159.55404 -292.86222 -14.638172 -171.16173 -389.46031 0 810900 -389.46086 -389.46086 2.7343693 3.3549788 7.580581 -2.7324518 -389.46086 0 811000 -389.46093 -389.46093 -0.20619886 -0.4959225 0.58871437 -0.71138845 -389.46093 0 811100 -389.46093 -389.46093 0.0045546295 -0.11184117 0.062827352 0.062677706 -389.46093 0 811168 -389.46093 -389.46093 0.00026664785 0.00032479282 0.00097880889 -0.00050365814 -389.46093 0 Loop time of 0.182444 on 1 procs for 287 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 = -389.46031406 -389.460927606 -389.460927606 Force two-norm initial, final = 0.4141 7.69925e-06 Force max component initial, final = 0.353761 1.87992e-06 Final line search alpha, max atom move = 1 1.87992e-06 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14765 | 0.14765 | 0.14765 | 0.0 | 80.93 Neigh | 0.0090566 | 0.0090566 | 0.0090566 | 0.0 | 4.96 Comm | 0.0065105 | 0.0065105 | 0.0065105 | 0.0 | 3.57 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.03 Modify | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.13 Other | | 0.01893 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14545 ave 14545 max 14545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14545 Ave neighs/atom = 125.388 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 : 811168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811168 -389.46999 -389.46999 -85.836182 -153.68064 8.282286 -112.11019 -389.46999 0 811200 -389.47022 -389.47022 5.5712163 4.4867416 5.664223 6.5626842 -389.47022 0 811300 -389.47023 -389.47023 0.83669328 0.83947229 0.86011507 0.81049249 -389.47023 0 811400 -389.47023 -389.47023 0.0052614267 0.0038052062 0.0019036997 0.010075374 -389.47023 0 811500 -389.47023 -389.47023 0.0016002529 0.0011923988 0.0044319164 -0.00082355655 -389.47023 0 811600 -389.47023 -389.47023 -9.9968011e-08 -7.1221002e-07 4.0024829e-07 1.2057698e-08 -389.47023 0 811668 -389.47023 -389.47023 -1.89758e-09 -3.6981527e-09 -1.2285858e-09 -7.6600139e-10 -389.47023 0 Loop time of 0.362158 on 1 procs for 500 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 = -389.469987128 -389.470231297 -389.470231297 Force two-norm initial, final = 0.232828 1.6236e-11 Force max component initial, final = 0.185593 4.46619e-12 Final line search alpha, max atom move = 1 4.46619e-12 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29235 | 0.29235 | 0.29235 | 0.0 | 80.72 Neigh | 0.011919 | 0.011919 | 0.011919 | 0.0 | 3.29 Comm | 0.022948 | 0.022948 | 0.022948 | 0.0 | 6.34 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.12 Other | | 0.03444 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14553 ave 14553 max 14553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14553 Ave neighs/atom = 125.457 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 : 811668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811668 -389.47415 -389.47415 -21.948332 -59.953767 33.294691 -39.185919 -389.47415 0 811700 -389.47418 -389.47418 1.0960972 0.86982999 1.4059421 1.0125193 -389.47418 0 811800 -389.47418 -389.47418 -0.039452898 -0.026426958 -0.073797133 -0.018134603 -389.47418 0 811900 -389.47418 -389.47418 -0.11901211 -0.16632372 -0.029893195 -0.16081942 -389.47418 0 812000 -389.47418 -389.47418 -0.06948581 -0.13380032 -0.017630693 -0.057026419 -389.47418 0 812100 -389.47418 -389.47418 -0.00051266506 -0.0053382824 0.009506893 -0.0057066057 -389.47418 0 812174 -389.47418 -389.47418 -1.9355451e-06 -5.5396918e-07 -6.4914763e-06 1.2388101e-06 -389.47418 0 Loop time of 0.314531 on 1 procs for 506 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 = -389.474151502 -389.474184017 -389.474184017 Force two-norm initial, final = 0.096237 3.65342e-08 Force max component initial, final = 0.0723937 7.8375e-09 Final line search alpha, max atom move = 1 7.8375e-09 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26391 | 0.26391 | 0.26391 | 0.0 | 83.90 Neigh | 0.0044425 | 0.0044425 | 0.0044425 | 0.0 | 1.41 Comm | 0.010794 | 0.010794 | 0.010794 | 0.0 | 3.43 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.14 Other | | 0.03485 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14559 ave 14559 max 14559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14559 Ave neighs/atom = 125.509 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 : 812174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812174 -389.47062 -389.47062 39.520523 9.760038 63.531422 45.27011 -389.47062 0 812200 -389.47065 -389.47065 -3.4268162 -2.8675339 -5.9024247 -1.5104898 -389.47065 0 812300 -389.47066 -389.47066 -0.15212679 0.065279921 -0.34238678 -0.17927352 -389.47066 0 812400 -389.47066 -389.47066 0.00015890673 -0.00060678485 0.0069345989 -0.0058510939 -389.47066 0 812448 -389.47066 -389.47066 0.0002761437 0.00012768853 0.00031480377 0.0003859388 -389.47066 0 Loop time of 0.160061 on 1 procs for 274 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 = -389.470618303 -389.470657247 -389.470657247 Force two-norm initial, final = 0.0960696 1.27558e-06 Force max component initial, final = 0.076711 4.66014e-07 Final line search alpha, max atom move = 1 4.66014e-07 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13648 | 0.13648 | 0.13648 | 0.0 | 85.27 Neigh | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.37 Comm | 0.0053577 | 0.0053577 | 0.0053577 | 0.0 | 3.35 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.03 Modify | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.14 Other | | 0.01737 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 812448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812448 -389.45898 -389.45898 105.12015 73.763665 102.57129 139.02549 -389.45898 0 812500 -389.45933 -389.45933 3.8744054 -0.37991726 8.2694227 3.7337108 -389.45933 0 812600 -389.45934 -389.45934 -0.24242778 -0.51895384 -0.32809295 0.11976344 -389.45934 0 812700 -389.45934 -389.45934 0.0033389016 0.0036501406 0.002967321 0.0033992432 -389.45934 0 812711 -389.45934 -389.45934 -0.0022885187 -0.0037535115 -0.0031616458 4.9601337e-05 -389.45934 0 Loop time of 0.188797 on 1 procs for 263 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 = -389.458979325 -389.459340409 -389.459340409 Force two-norm initial, final = 0.2315 6.10317e-06 Force max component initial, final = 0.167876 4.53323e-06 Final line search alpha, max atom move = 1 4.53323e-06 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14518 | 0.14518 | 0.14518 | 0.0 | 76.90 Neigh | 0.016942 | 0.016942 | 0.016942 | 0.0 | 8.97 Comm | 0.0069327 | 0.0069327 | 0.0069327 | 0.0 | 3.67 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.03 Modify | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.14 Other | | 0.01942 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 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 : 812711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812711 -389.44109 -389.44109 167.71228 141.6692 151.5037 209.96395 -389.44109 0 812800 -389.44206 -389.44206 0.87261168 -0.76305643 3.42365 -0.042758551 -389.44206 0 812900 -389.44208 -389.44208 -1.0503754 -0.61761329 -1.1927515 -1.3407614 -389.44208 0 813000 -389.44208 -389.44208 -0.24752916 -0.44992972 -0.14642441 -0.14623335 -389.44208 0 813100 -389.44208 -389.44208 0.20700442 0.22173242 0.20474235 0.1945385 -389.44208 0 813200 -389.44208 -389.44208 -0.089092235 -0.089810896 -0.075211598 -0.10225421 -389.44208 0 813300 -389.44208 -389.44208 -0.0068014737 0.002868513 -0.030558431 0.007285497 -389.44208 0 813400 -389.44208 -389.44208 -0.042628639 -0.1180537 -0.0021406928 -0.0076915202 -389.44208 0 813486 -389.44208 -389.44208 -8.1963461e-05 -0.0028778665 0.0030830835 -0.0004511074 -389.44208 0 Loop time of 0.552416 on 1 procs for 775 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.441086787 -389.442080474 -389.442080474 Force two-norm initial, final = 0.364751 5.53261e-06 Force max component initial, final = 0.253577 3.72427e-06 Final line search alpha, max atom move = 1 3.72427e-06 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46879 | 0.46879 | 0.46879 | 0.0 | 84.86 Neigh | 0.015203 | 0.015203 | 0.015203 | 0.0 | 2.75 Comm | 0.016598 | 0.016598 | 0.016598 | 0.0 | 3.00 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.12 Other | | 0.05102 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 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 : 813486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813486 -389.42113 -389.42113 226.01934 220.13116 206.82482 251.10203 -389.42113 0 813500 -389.42258 -389.42258 -4.4118653 -14.36142 -14.532434 15.658258 -389.42258 0 813600 -389.42292 -389.42292 0.069916623 -0.62018809 0.25480885 0.57512911 -389.42292 0 813700 -389.42293 -389.42293 -0.34442871 0.15771735 -0.82207592 -0.36892758 -389.42293 0 813800 -389.42293 -389.42293 -0.23385537 -0.014982777 -0.40904805 -0.2775353 -389.42293 0 813900 -389.42293 -389.42293 -0.12391967 -0.065720575 -0.063095839 -0.24294259 -389.42293 0 814000 -389.42293 -389.42293 0.0032245347 0.0036563451 0.002632224 0.0033850349 -389.42293 0 814029 -389.42293 -389.42293 -0.00016295763 -0.00011726309 -0.00019156753 -0.00018004227 -389.42293 0 Loop time of 0.543389 on 1 procs for 543 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 = -389.421125391 -389.422934083 -389.422934083 Force two-norm initial, final = 0.485957 4.10375e-07 Force max component initial, final = 0.303346 2.31497e-07 Final line search alpha, max atom move = 1 2.31497e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44848 | 0.44848 | 0.44848 | 0.0 | 82.53 Neigh | 0.02858 | 0.02858 | 0.02858 | 0.0 | 5.26 Comm | 0.013291 | 0.013291 | 0.013291 | 0.0 | 2.45 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.09 Other | | 0.05245 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 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 : 814029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814029 -389.40406 -389.40406 260.00679 270.79274 238.04638 271.18124 -389.40406 0 814100 -389.40635 -389.40635 -8.417588 -19.505799 1.4056047 -7.1525698 -389.40635 0 814200 -389.40646 -389.40646 -1.9504852 -1.9248642 -1.1426025 -2.7839888 -389.40646 0 814300 -389.40646 -389.40646 -0.22829403 -0.23042337 -0.26344926 -0.19100945 -389.40646 0 814400 -389.40646 -389.40646 -0.068092834 0.28578626 -0.37684694 -0.11321782 -389.40646 0 814500 -389.40646 -389.40646 -0.071527528 -0.056458871 -0.076377203 -0.08174651 -389.40646 0 814600 -389.40646 -389.40646 5.87227e-06 0.0004183705 -0.00016543292 -0.00023532077 -389.40646 0 814660 -389.40646 -389.40646 5.4002056e-06 9.3913158e-06 -1.1045918e-05 1.7855219e-05 -389.40646 0 Loop time of 0.558117 on 1 procs for 631 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.404055129 -389.406464368 -389.406464368 Force two-norm initial, final = 0.558563 3.28415e-08 Force max component initial, final = 0.327739 2.1584e-08 Final line search alpha, max atom move = 1 2.1584e-08 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47287 | 0.47287 | 0.47287 | 0.0 | 84.73 Neigh | 0.015828 | 0.015828 | 0.015828 | 0.0 | 2.84 Comm | 0.013972 | 0.013972 | 0.013972 | 0.0 | 2.50 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.11 Other | | 0.05473 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14508 ave 14508 max 14508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14508 Ave neighs/atom = 125.069 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 : 814660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814660 -389.39128 -389.39128 221.60268 215.66206 204.82747 244.3185 -389.39128 0 814700 -389.39328 -389.39328 -58.775232 -57.697464 -63.951557 -54.676676 -389.39328 0 814800 -389.39344 -389.39344 0.82493406 1.3598708 0.36570281 0.7492286 -389.39344 0 814900 -389.39345 -389.39345 0.43087559 0.087033481 0.39237254 0.81322074 -389.39345 0 815000 -389.39345 -389.39345 0.20568772 0.38531356 0.095956785 0.1357928 -389.39345 0 815100 -389.39345 -389.39345 0.0034891467 0.028649352 -0.01028356 -0.0078983523 -389.39345 0 815200 -389.39345 -389.39345 0.0011114505 0.0010147985 0.0087372483 -0.0064176953 -389.39345 0 815300 -389.39345 -389.39345 0.00053053282 0.00069960273 0.00053253975 0.00035945599 -389.39345 0 815400 -389.39345 -389.39345 6.7416017e-05 0.00012816379 0.00016955231 -9.5468046e-05 -389.39345 0 815500 -389.39345 -389.39345 -5.012787e-09 1.0468985e-08 -2.1065289e-08 -4.4420571e-09 -389.39345 0 815549 -389.39345 -389.39345 6.1694631e-10 -1.1224136e-09 -2.8200212e-09 5.7932737e-09 -389.39345 0 Loop time of 0.576132 on 1 procs for 889 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.391282017 -389.393446595 -389.393446595 Force two-norm initial, final = 0.479758 1.07404e-11 Force max component initial, final = 0.295421 7.00611e-12 Final line search alpha, max atom move = 1 7.00611e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46579 | 0.46579 | 0.46579 | 0.0 | 80.85 Neigh | 0.027341 | 0.027341 | 0.027341 | 0.0 | 4.75 Comm | 0.020487 | 0.020487 | 0.020487 | 0.0 | 3.56 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.03 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.13 Other | | 0.06157 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14508 ave 14508 max 14508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14508 Ave neighs/atom = 125.069 Neighbor list builds = 78 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815549 -389.38066 -389.38066 187.02924 160.00095 186.69199 214.39477 -389.38066 0 815600 -389.3824 -389.3824 -2.1641485 -2.0317141 -2.7176278 -1.7431035 -389.3824 0 815700 -389.3825 -389.3825 -1.1868659 -2.10219 -0.6628652 -0.79554251 -389.3825 0 815800 -389.3825 -389.3825 -0.31720907 -0.60845973 -0.066202655 -0.27696484 -389.3825 0 815900 -389.3825 -389.3825 -0.17557772 -0.15886061 -0.19700035 -0.1708722 -389.3825 0 816000 -389.3825 -389.3825 0.33140086 0.54295656 0.65919818 -0.20795216 -389.3825 0 816100 -389.3825 -389.3825 0.20812519 0.36296682 0.11635223 0.14505652 -389.3825 0 816200 -389.3825 -389.3825 0.049190944 0.1024049 0.057248095 -0.012080159 -389.3825 0 816300 -389.3825 -389.3825 -0.0010791396 0.0033275562 -0.0037737257 -0.0027912492 -389.3825 0 816373 -389.3825 -389.3825 -0.00017452522 -0.00013875609 -0.0004030284 1.8208835e-05 -389.3825 0 Loop time of 0.737067 on 1 procs for 824 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.380663243 -389.382498137 -389.382498137 Force two-norm initial, final = 0.409398 1.16727e-06 Force max component initial, final = 0.259356 4.87688e-07 Final line search alpha, max atom move = 1 4.87688e-07 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59546 | 0.59546 | 0.59546 | 0.0 | 80.79 Neigh | 0.023776 | 0.023776 | 0.023776 | 0.0 | 3.23 Comm | 0.034798 | 0.034798 | 0.034798 | 0.0 | 4.72 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.10 Other | | 0.08212 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14508 ave 14508 max 14508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14508 Ave neighs/atom = 125.069 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 : 816373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816373 -389.36926 -389.36926 111.04549 37.442349 142.64957 153.04456 -389.36926 0 816400 -389.37036 -389.37036 -1.2829019 -0.50152222 3.8804632 -7.2276467 -389.37036 0 816500 -389.37045 -389.37045 1.2231872 0.80074261 1.9707018 0.89811731 -389.37045 0 816600 -389.37046 -389.37046 0.024454038 -0.21897075 0.12124914 0.17108372 -389.37046 0 816667 -389.37046 -389.37046 0.0037640264 0.0038378012 0.0039334217 0.0035208563 -389.37046 0 Loop time of 0.186806 on 1 procs for 294 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 = -389.369256648 -389.370458215 -389.370458215 Force two-norm initial, final = 0.272682 9.36443e-06 Force max component initial, final = 0.185213 4.76095e-06 Final line search alpha, max atom move = 1 4.76095e-06 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14685 | 0.14685 | 0.14685 | 0.0 | 78.61 Neigh | 0.013818 | 0.013818 | 0.013818 | 0.0 | 7.40 Comm | 0.006978 | 0.006978 | 0.006978 | 0.0 | 3.74 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.03 Modify | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.13 Other | | 0.01888 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 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 : 816667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816667 -389.35505 -389.35505 104.20376 36.957783 142.18815 133.46536 -389.35505 0 816700 -389.35601 -389.35601 24.61577 18.15774 22.066633 33.622939 -389.35601 0 816800 -389.35614 -389.35614 0.88844293 0.98951057 0.81341724 0.86240098 -389.35614 0 816900 -389.35615 -389.35615 0.010867004 0.50884262 -0.56495135 0.088709741 -389.35615 0 817000 -389.35615 -389.35615 -0.40246066 -0.29172409 -0.23057321 -0.68508469 -389.35615 0 817100 -389.35615 -389.35615 -0.039969254 -0.073940906 -0.020562356 -0.0254045 -389.35615 0 817200 -389.35615 -389.35615 -0.10265383 -0.053627315 -0.054941097 -0.19939308 -389.35615 0 817300 -389.35615 -389.35615 -0.019737161 0.0110949 -0.036975668 -0.033330717 -389.35615 0 817400 -389.35615 -389.35615 0.00064767049 -0.0012866187 -0.019636434 0.022866064 -389.35615 0 817417 -389.35615 -389.35615 -0.00017181519 0.0033821912 -0.0064667988 0.002569162 -389.35615 0 Loop time of 0.7768 on 1 procs for 750 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 = -389.355047784 -389.356145837 -389.356145837 Force two-norm initial, final = 0.25546 9.3874e-06 Force max component initial, final = 0.172124 7.82963e-06 Final line search alpha, max atom move = 1 7.82963e-06 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59188 | 0.59188 | 0.59188 | 0.0 | 76.20 Neigh | 0.024324 | 0.024324 | 0.024324 | 0.0 | 3.13 Comm | 0.043295 | 0.043295 | 0.043295 | 0.0 | 5.57 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.09 Other | | 0.1164 | | | 14.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 817417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817417 -389.33977 -389.33977 101.73221 60.69901 125.13483 119.3628 -389.33977 0 817500 -389.34072 -389.34072 3.2877598 7.1660173 2.2685228 0.42873932 -389.34072 0 817600 -389.34075 -389.34075 -6.0454581 -5.799044 -7.456026 -4.8813042 -389.34075 0 817700 -389.34075 -389.34075 -0.57672129 -0.12662634 -0.7678206 -0.83571692 -389.34075 0 817800 -389.34076 -389.34076 2.3672903 4.3076676 1.286543 1.5076602 -389.34076 0 817900 -389.34076 -389.34076 -0.040778383 -0.088595554 0.018338268 -0.052077862 -389.34076 0 817994 -389.34076 -389.34076 -7.7659903e-05 -7.5593215e-05 -7.3039432e-05 -8.4347063e-05 -389.34076 0 Loop time of 0.905673 on 1 procs for 577 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.339771422 -389.340757358 -389.340757358 Force two-norm initial, final = 0.23636 2.38072e-07 Force max component initial, final = 0.151524 1.02132e-07 Final line search alpha, max atom move = 1 1.02132e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73172 | 0.73172 | 0.73172 | 0.0 | 80.79 Neigh | 0.046695 | 0.046695 | 0.046695 | 0.0 | 5.16 Comm | 0.028655 | 0.028655 | 0.028655 | 0.0 | 3.16 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.06 Other | | 0.09793 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 98 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 : 817994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817994 -389.34684 -389.34684 -75.618505 -20.198219 -60.694903 -145.96239 -389.34684 0 818000 -389.34696 -389.34696 55.86287 56.234102 56.497664 54.856844 -389.34696 0 818100 -389.34715 -389.34715 0.28385095 3.3056761 -0.84642273 -1.6077005 -389.34715 0 818200 -389.34716 -389.34716 0.8851256 1.370682 1.0465943 0.23810055 -389.34716 0 818300 -389.34717 -389.34717 1.2067865 0.97885735 2.0183915 0.62311064 -389.34717 0 818400 -389.34717 -389.34717 -0.19124385 -0.19510858 -0.20438039 -0.17424258 -389.34717 0 818500 -389.34717 -389.34717 -0.10052261 -0.11363544 -0.11080467 -0.077127721 -389.34717 0 818600 -389.34717 -389.34717 -0.071195447 0.076296551 -0.199133 -0.090749887 -389.34717 0 818700 -389.34717 -389.34717 0.013746641 -0.11170853 0.74011268 -0.58716423 -389.34717 0 818800 -389.34717 -389.34717 -0.043783947 -0.12083819 -0.069018478 0.058504825 -389.34717 0 818900 -389.34717 -389.34717 0.010797548 -0.0056019246 0.0084146014 0.029579967 -389.34717 0 818908 -389.34717 -389.34717 -0.017875489 -0.017847426 -0.018511942 -0.017267099 -389.34717 0 Loop time of 0.706142 on 1 procs for 914 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 = -389.346842261 -389.347167066 -389.347167066 Force two-norm initial, final = 0.194907 4.2297e-05 Force max component initial, final = 0.176796 2.2417e-05 Final line search alpha, max atom move = 1 2.2417e-05 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57747 | 0.57747 | 0.57747 | 0.0 | 81.78 Neigh | 0.030763 | 0.030763 | 0.030763 | 0.0 | 4.36 Comm | 0.023699 | 0.023699 | 0.023699 | 0.0 | 3.36 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.03 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.13 Other | | 0.07313 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 818908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818908 -389.32988 -389.32988 77.652397 90.882519 54.501993 87.57268 -389.32988 0 819000 -389.33057 -389.33057 3.3140793 10.938122 -5.3892926 4.3934082 -389.33057 0 819100 -389.33058 -389.33058 1.2439357 0.57670391 2.434747 0.72035623 -389.33058 0 819200 -389.33058 -389.33058 2.3279454 4.2060676 0.95140412 1.8263644 -389.33058 0 819300 -389.33059 -389.33059 -0.049260383 0.27450449 -0.080452366 -0.34183327 -389.33059 0 819400 -389.33059 -389.33059 -0.27196154 -0.28073357 -0.31528345 -0.2198676 -389.33059 0 819500 -389.33059 -389.33059 -0.0092308828 -0.0085664156 -0.0049742374 -0.014151995 -389.33059 0 819600 -389.33059 -389.33059 -0.0056833419 0.042043354 -0.059775165 0.00068178487 -389.33059 0 819700 -389.33059 -389.33059 0.0017224233 0.0022049173 0.0021693549 0.00079299755 -389.33059 0 819800 -389.33059 -389.33059 7.2182176e-05 3.8388723e-05 -1.1264515e-05 0.00018942232 -389.33059 0 819900 -389.33059 -389.33059 3.6451092e-07 -2.2846037e-07 3.2908363e-06 -1.9688432e-06 -389.33059 0 820000 -389.33059 -389.33059 -4.3809129e-09 -4.4921583e-09 1.9545606e-09 -1.0605141e-08 -389.33059 0 820074 -389.33059 -389.33059 -1.5003663e-08 -9.5099241e-09 -2.3226963e-08 -1.2274102e-08 -389.33059 0 Loop time of 0.824547 on 1 procs for 1166 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 = -389.329879189 -389.330593406 -389.330593406 Force two-norm initial, final = 0.181244 3.44971e-11 Force max component initial, final = 0.110058 2.81363e-11 Final line search alpha, max atom move = 1 2.81363e-11 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68861 | 0.68861 | 0.68861 | 0.0 | 83.51 Neigh | 0.01491 | 0.01491 | 0.01491 | 0.0 | 1.81 Comm | 0.028306 | 0.028306 | 0.028306 | 0.0 | 3.43 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.0011272 | 0.0011272 | 0.0011272 | 0.0 | 0.14 Other | | 0.09139 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 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 : 820074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820074 -389.31462 -389.31462 119.72411 170.34467 70.598675 118.229 -389.31462 0 820100 -389.31535 -389.31535 -2.9822227 0.76756339 -0.99929253 -8.7149391 -389.31535 0 820200 -389.31562 -389.31562 0.42030332 0.44843763 -0.27585489 1.0883272 -389.31562 0 820300 -389.31562 -389.31562 -0.0042694153 -0.0042108861 -0.019397502 0.010800142 -389.31562 0 820400 -389.31562 -389.31562 0.033662482 0.037272498 0.018523232 0.045191715 -389.31562 0 820497 -389.31562 -389.31562 3.2124243e-05 -2.1131334e-05 9.3302653e-05 2.420141e-05 -389.31562 0 Loop time of 0.346215 on 1 procs for 423 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 = -389.314618662 -389.315621011 -389.315621011 Force two-norm initial, final = 0.275146 1.2358e-07 Force max component initial, final = 0.206338 1.13079e-07 Final line search alpha, max atom move = 1 1.13079e-07 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24854 | 0.24854 | 0.24854 | 0.0 | 71.79 Neigh | 0.049967 | 0.049967 | 0.049967 | 0.0 | 14.43 Comm | 0.012908 | 0.012908 | 0.012908 | 0.0 | 3.73 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.12 Other | | 0.03431 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 820497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820497 -389.30485 -389.30485 191.8858 291.155 93.254995 191.24741 -389.30485 0 820500 -389.30493 -389.30493 120.2768 119.37393 128.92896 112.52751 -389.30493 0 820600 -389.30683 -389.30683 10.709738 -14.44264 10.405334 36.166519 -389.30683 0 820700 -389.307 -389.307 0.0012845626 0.60613676 0.32581905 -0.92810212 -389.307 0 820800 -389.307 -389.307 -0.1430202 1.8542761 -2.8196764 0.53633962 -389.307 0 820900 -389.307 -389.307 0.7260492 0.3027867 0.41717932 1.4581816 -389.307 0 821000 -389.307 -389.307 0.2322464 0.2972231 0.26696348 0.13255261 -389.307 0 821100 -389.307 -389.307 0.12128859 0.31175829 0.062889645 -0.01078216 -389.307 0 821200 -389.307 -389.307 0.056737315 1.5690897 -0.97031343 -0.42856433 -389.307 0 821300 -389.307 -389.307 0.15052278 0.31417626 0.043834812 0.093557278 -389.307 0 821400 -389.307 -389.307 -0.006095889 -0.033980444 0.013801414 0.0018913637 -389.307 0 821500 -389.307 -389.307 0.0014220679 0.0093890702 -0.0048147064 -0.00030816002 -389.307 0 821570 -389.307 -389.307 -0.00088864971 -0.019189038 0.020228459 -0.0037053704 -389.307 0 Loop time of 0.77604 on 1 procs for 1073 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 = -389.304848075 -389.307003251 -389.307003251 Force two-norm initial, final = 0.44385 3.4954e-05 Force max component initial, final = 0.35282 2.45409e-05 Final line search alpha, max atom move = 1 2.45409e-05 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6174 | 0.6174 | 0.6174 | 0.0 | 79.56 Neigh | 0.045295 | 0.045295 | 0.045295 | 0.0 | 5.84 Comm | 0.028167 | 0.028167 | 0.028167 | 0.0 | 3.63 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.03 Modify | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 0.14 Other | | 0.08387 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14382 Ave neighs/atom = 123.983 Neighbor list builds = 124 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 : 821570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821570 -389.30698 -389.30698 246.1465 333.82975 113.44623 291.16354 -389.30698 0 821600 -389.30899 -389.30899 76.548744 74.209377 85.556037 69.880818 -389.30899 0 821700 -389.31012 -389.31012 18.505034 6.7602906 30.228701 18.52611 -389.31012 0 821800 -389.31052 -389.31052 2.3375711 0.42021422 3.0675227 3.5249763 -389.31052 0 821900 -389.31053 -389.31053 -0.45796221 -0.61799343 -0.52702332 -0.22886987 -389.31053 0 822000 -389.31053 -389.31053 0.20088599 0.24526382 0.18606219 0.17133195 -389.31053 0 822100 -389.31053 -389.31053 0.018874316 0.018858397 0.02196921 0.01579534 -389.31053 0 822196 -389.31053 -389.31053 0.0046571012 0.0040066222 0.0044563767 0.0055083048 -389.31053 0 Loop time of 0.437993 on 1 procs for 626 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 = -389.306981727 -389.310526851 -389.310526851 Force two-norm initial, final = 0.559667 1.07629e-05 Force max component initial, final = 0.404857 6.67746e-06 Final line search alpha, max atom move = 1 6.67746e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33321 | 0.33321 | 0.33321 | 0.0 | 76.08 Neigh | 0.041966 | 0.041966 | 0.041966 | 0.0 | 9.58 Comm | 0.016528 | 0.016528 | 0.016528 | 0.0 | 3.77 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.13 Other | | 0.04557 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 106 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 : 822196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822196 -389.31755 -389.31755 112.87333 69.749208 83.705117 185.16567 -389.31755 0 822200 -389.31761 -389.31761 -23.598353 -111.13417 -75.285112 115.62422 -389.31761 0 822300 -389.31809 -389.31809 -0.70450548 -1.0008315 -1.6194435 0.50675856 -389.31809 0 822400 -389.3181 -389.3181 0.39795378 -0.72525558 0.54527966 1.3738372 -389.3181 0 822500 -389.3181 -389.3181 -0.13220318 0.51507217 -0.14372634 -0.76795538 -389.3181 0 822600 -389.3181 -389.3181 0.021251372 0.029955222 -0.013087754 0.046886649 -389.3181 0 822700 -389.3181 -389.3181 0.00060461169 0.0021275265 -0.00041973928 0.00010604785 -389.3181 0 822800 -389.3181 -389.3181 0.00050547381 0.00082863289 0.00067755724 1.0231299e-05 -389.3181 0 822839 -389.3181 -389.3181 -0.00058889389 -0.00053409744 -0.00065078526 -0.00058179896 -389.3181 0 Loop time of 0.475157 on 1 procs for 643 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 = -389.317545268 -389.318099324 -389.318099324 Force two-norm initial, final = 0.262939 1.31261e-06 Force max component initial, final = 0.224778 7.90265e-07 Final line search alpha, max atom move = 1 7.90265e-07 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37497 | 0.37497 | 0.37497 | 0.0 | 78.91 Neigh | 0.029817 | 0.029817 | 0.029817 | 0.0 | 6.28 Comm | 0.017278 | 0.017278 | 0.017278 | 0.0 | 3.64 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.14 Other | | 0.05232 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 822839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822839 -389.32203 -389.32203 21.203532 18.730401 22.587094 22.293101 -389.32203 0 822900 -389.32204 -389.32204 0.22616415 0.2163688 0.40935801 0.052765638 -389.32204 0 823000 -389.32204 -389.32204 0.0044963296 -0.0057381378 -0.0013581764 0.020585303 -389.32204 0 823100 -389.32204 -389.32204 0.022778726 0.023099659 0.028216689 0.017019831 -389.32204 0 823145 -389.32204 -389.32204 -0.0013319923 -0.0083529122 -0.0066905184 0.011047454 -389.32204 0 Loop time of 0.214331 on 1 procs for 306 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 = -389.322027115 -389.322037483 -389.322037483 Force two-norm initial, final = 0.0452516 3.06183e-05 Force max component initial, final = 0.0274266 1.34146e-05 Final line search alpha, max atom move = 1 1.34146e-05 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1804 | 0.1804 | 0.1804 | 0.0 | 84.17 Neigh | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.56 Comm | 0.0073686 | 0.0073686 | 0.0073686 | 0.0 | 3.44 Output | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.03 Modify | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.14 Other | | 0.02499 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 823145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823145 -389.32075 -389.32075 -37.844003 -5.6223348 -18.205279 -89.704395 -389.32075 0 823200 -389.32082 -389.32082 0.69027135 1.1465916 0.19121139 0.73301105 -389.32082 0 823300 -389.32082 -389.32082 -0.20320483 -0.25985738 -0.29045294 -0.059304156 -389.32082 0 823400 -389.32082 -389.32082 0.048040817 0.13409243 -0.099216243 0.10924627 -389.32082 0 823500 -389.32082 -389.32082 -0.057503712 -0.11164215 0.019943861 -0.080812848 -389.32082 0 823600 -389.32082 -389.32082 -0.00070445545 -0.00065247354 -0.0015145673 5.3674468e-05 -389.32082 0 823700 -389.32082 -389.32082 -6.2841461e-05 -0.00040910634 -8.83414e-05 0.00030892336 -389.32082 0 823753 -389.32082 -389.32082 0.00011193782 0.00010941947 0.00017536724 5.102674e-05 -389.32082 0 Loop time of 0.43482 on 1 procs for 608 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 = -389.320745506 -389.320822673 -389.320822673 Force two-norm initial, final = 0.111966 2.58686e-07 Force max component initial, final = 0.108929 2.12926e-07 Final line search alpha, max atom move = 1 2.12926e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36199 | 0.36199 | 0.36199 | 0.0 | 83.25 Neigh | 0.0073826 | 0.0073826 | 0.0073826 | 0.0 | 1.70 Comm | 0.014998 | 0.014998 | 0.014998 | 0.0 | 3.45 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.14 Other | | 0.04973 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 823753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823753 -389.31462 -389.31462 -87.647425 -30.708921 -71.867601 -160.36575 -389.31462 0 823800 -389.31489 -389.31489 -28.524879 -26.887889 -29.639626 -29.047121 -389.31489 0 823900 -389.31495 -389.31495 -2.1346424 -3.2945976 1.0120987 -4.1214283 -389.31495 0 824000 -389.31495 -389.31495 -0.54207924 -0.33831603 -0.13167271 -1.156249 -389.31495 0 824100 -389.31495 -389.31495 -0.36756939 -0.29151669 -0.43742925 -0.37376223 -389.31495 0 824200 -389.31495 -389.31495 0.073290284 0.031738066 0.10030751 0.087825278 -389.31495 0 824300 -389.31495 -389.31495 0.076266299 0.077207305 0.072207227 0.079384366 -389.31495 0 824400 -389.31495 -389.31495 0.078617471 0.18573188 -0.046494872 0.096615404 -389.31495 0 824500 -389.31495 -389.31495 -0.14284473 -0.14020278 -0.15894363 -0.12938779 -389.31495 0 824565 -389.31495 -389.31495 -7.7419648e-05 0.00084458025 -0.0020138147 0.00093697552 -389.31495 0 Loop time of 0.611918 on 1 procs for 812 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 = -389.314617274 -389.314952943 -389.314952943 Force two-norm initial, final = 0.218174 5.21407e-06 Force max component initial, final = 0.194717 2.44466e-06 Final line search alpha, max atom move = 1 2.44466e-06 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48843 | 0.48843 | 0.48843 | 0.0 | 79.82 Neigh | 0.032017 | 0.032017 | 0.032017 | 0.0 | 5.23 Comm | 0.022969 | 0.022969 | 0.022969 | 0.0 | 3.75 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.13 Other | | 0.06755 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 824565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824565 -389.30665 -389.30665 -195.69557 -199.73268 -117.85326 -269.50077 -389.30665 0 824600 -389.30786 -389.30786 -3.9887012 -3.8201446 -2.3751608 -5.7707982 -389.30786 0 824700 -389.30821 -389.30821 -0.46214966 -0.87022102 3.0791121 -3.59534 -389.30821 0 824800 -389.30822 -389.30822 0.016792 0.35479981 -1.8817918 1.577368 -389.30822 0 824900 -389.30822 -389.30822 -0.17061428 0.048049654 -0.53422225 -0.025670227 -389.30822 0 825000 -389.30822 -389.30822 -0.07977884 -0.022096564 -0.10899397 -0.10824598 -389.30822 0 825100 -389.30822 -389.30822 -0.00077755822 -0.0027883566 0.00039995312 5.5728791e-05 -389.30822 0 825200 -389.30822 -389.30822 -0.00011504038 -0.0002187533 -9.6266449e-05 -3.0101384e-05 -389.30822 0 825291 -389.30822 -389.30822 -6.6583241e-07 -6.7582232e-07 1.6970668e-07 -1.4913816e-06 -389.30822 0 Loop time of 0.5538 on 1 procs for 726 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 = -389.306647608 -389.308215807 -389.308215807 Force two-norm initial, final = 0.435186 1.71236e-08 Force max component initial, final = 0.327161 3.66808e-09 Final line search alpha, max atom move = 1 3.66808e-09 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43098 | 0.43098 | 0.43098 | 0.0 | 77.82 Neigh | 0.042876 | 0.042876 | 0.042876 | 0.0 | 7.74 Comm | 0.020145 | 0.020145 | 0.020145 | 0.0 | 3.64 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.13 Other | | 0.05892 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 825291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825291 -389.30685 -389.30685 -287.85125 -348.61321 -129.30399 -385.63656 -389.30685 0 825300 -389.30819 -389.30819 89.815742 106.73917 45.21016 117.4979 -389.30819 0 825400 -389.31154 -389.31154 -4.2606752 13.066785 -25.727347 -0.12146451 -389.31154 0 825500 -389.31159 -389.31159 -0.14886163 -2.7955989 0.06277367 2.2862403 -389.31159 0 825600 -389.3116 -389.3116 -0.31723446 -0.33593453 -0.31293531 -0.30283354 -389.3116 0 825700 -389.3116 -389.3116 -0.27071822 -0.26575918 -0.27213542 -0.27426005 -389.3116 0 825800 -389.3116 -389.3116 -0.0031403531 -0.0044728819 0.0088194036 -0.013767581 -389.3116 0 825881 -389.3116 -389.3116 0.00084637058 -0.0031688327 0.0028443586 0.0028635858 -389.3116 0 Loop time of 0.642095 on 1 procs for 590 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 = -389.306850165 -389.311596867 -389.311596867 Force two-norm initial, final = 0.655645 1.39597e-05 Force max component initial, final = 0.467871 3.83991e-06 Final line search alpha, max atom move = 1 3.83991e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5189 | 0.5189 | 0.5189 | 0.0 | 80.81 Neigh | 0.031549 | 0.031549 | 0.031549 | 0.0 | 4.91 Comm | 0.031905 | 0.031905 | 0.031905 | 0.0 | 4.97 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.004343 | 0.004343 | 0.004343 | 0.0 | 0.68 Other | | 0.05528 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14412 ave 14412 max 14412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14412 Ave neighs/atom = 124.241 Neighbor list builds = 92 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 : 825881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825881 -389.32192 -389.32192 -233.79653 -227.66581 -109.03783 -364.68594 -389.32192 0 825900 -389.32387 -389.32387 -23.915804 13.59696 -26.321909 -59.022462 -389.32387 0 826000 -389.325 -389.325 8.798612 4.6257598 2.5361062 19.23397 -389.325 0 826100 -389.32501 -389.32501 0.68016303 0.84184683 0.75542273 0.44321953 -389.32501 0 826200 -389.32501 -389.32501 0.59739792 0.48536201 0.33015452 0.97667722 -389.32501 0 826300 -389.32501 -389.32501 0.48936078 0.47866031 0.55684735 0.43257468 -389.32501 0 826400 -389.32501 -389.32501 0.40541917 0.36438324 0.44540052 0.40647375 -389.32501 0 826500 -389.32501 -389.32501 0.2560598 0.23731569 0.30094227 0.22992144 -389.32501 0 826600 -389.32501 -389.32501 0.06120474 0.054098289 -0.070391189 0.19990712 -389.32501 0 826700 -389.32501 -389.32501 0.19031985 0.19114949 0.16494697 0.21486309 -389.32501 0 826800 -389.32501 -389.32501 -0.034181972 -0.011237472 0.010281181 -0.10158962 -389.32501 0 826900 -389.32501 -389.32501 0.0024258679 0.00192198 -0.012423299 0.017778923 -389.32501 0 827000 -389.32501 -389.32501 -0.011597263 -0.010966551 -0.01858002 -0.0052452182 -389.32501 0 827100 -389.32501 -389.32501 5.7645087e-07 1.010219e-05 1.0227678e-06 -9.3956048e-06 -389.32501 0 827200 -389.32501 -389.32501 1.0890232e-08 3.5660097e-09 1.6904258e-08 1.2200429e-08 -389.32501 0 827300 -389.32501 -389.32501 -6.3378731e-09 -7.6535699e-09 -6.7720052e-09 -4.5880441e-09 -389.32501 0 827316 -389.32501 -389.32501 7.0561627e-09 3.7495922e-09 6.4320419e-09 1.0986854e-08 -389.32501 0 Loop time of 1.12398 on 1 procs for 1435 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.321922941 -389.325013274 -389.325013274 Force two-norm initial, final = 0.544816 1.63354e-11 Force max component initial, final = 0.441963 1.33192e-11 Final line search alpha, max atom move = 1 1.33192e-11 Iterations, force evaluations = 1435 2870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89081 | 0.89081 | 0.89081 | 0.0 | 79.25 Neigh | 0.050967 | 0.050967 | 0.050967 | 0.0 | 4.53 Comm | 0.036815 | 0.036815 | 0.036815 | 0.0 | 3.28 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.03 Modify | 0.016995 | 0.016995 | 0.016995 | 0.0 | 1.51 Other | | 0.1281 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14442 ave 14442 max 14442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14442 Ave neighs/atom = 124.5 Neighbor list builds = 135 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 : 827316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827316 -389.33967 -389.33967 -176.4158 -126.09317 -84.889895 -318.26433 -389.33967 0 827400 -389.34153 -389.34153 -36.157692 -73.833227 -1.0485995 -33.591248 -389.34153 0 827500 -389.34162 -389.34162 0.52913077 0.53833071 0.46834521 0.58071639 -389.34162 0 827600 -389.34162 -389.34162 0.50858698 0.53672254 0.38238779 0.6066506 -389.34162 0 827700 -389.34162 -389.34162 0.065342291 0.051937189 0.070215206 0.073874479 -389.34162 0 827784 -389.34162 -389.34162 0.0018968023 0.0097992918 0.00075750321 -0.004866388 -389.34162 0 Loop time of 0.55567 on 1 procs for 468 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 = -389.339666041 -389.341622883 -389.341622883 Force two-norm initial, final = 0.436203 1.3379e-05 Force max component initial, final = 0.385434 1.1861e-05 Final line search alpha, max atom move = 1 1.1861e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47057 | 0.47057 | 0.47057 | 0.0 | 84.68 Neigh | 0.020138 | 0.020138 | 0.020138 | 0.0 | 3.62 Comm | 0.012281 | 0.012281 | 0.012281 | 0.0 | 2.21 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.08 Other | | 0.05217 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14488 ave 14488 max 14488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14488 Ave neighs/atom = 124.897 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 : 827784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827784 -389.35591 -389.35591 -161.62659 -80.912764 -82.543838 -321.42316 -389.35591 0 827800 -389.35721 -389.35721 34.572539 40.759102 41.305509 21.653007 -389.35721 0 827900 -389.35775 -389.35775 -0.98114493 -0.43219252 -2.6993494 0.18810717 -389.35775 0 828000 -389.35778 -389.35778 0.14247124 -0.071970703 0.16193131 0.33745312 -389.35778 0 828100 -389.35778 -389.35778 0.0032269759 -0.022292396 0.059195718 -0.027222395 -389.35778 0 828200 -389.35778 -389.35778 5.1041243e-06 0.00010711471 -0.00010767175 1.5869413e-05 -389.35778 0 828300 -389.35778 -389.35778 -6.3747354e-06 -6.7034005e-06 -1.6328102e-06 -1.0787995e-05 -389.35778 0 828345 -389.35778 -389.35778 4.1536731e-07 2.3086467e-07 5.5629648e-07 4.5894076e-07 -389.35778 0 Loop time of 0.559892 on 1 procs for 561 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 = -389.355914422 -389.357783718 -389.357783718 Force two-norm initial, final = 0.424114 5.23816e-09 Force max component initial, final = 0.389089 1.49683e-09 Final line search alpha, max atom move = 1 1.49683e-09 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44822 | 0.44822 | 0.44822 | 0.0 | 80.06 Neigh | 0.05771 | 0.05771 | 0.05771 | 0.0 | 10.31 Comm | 0.014108 | 0.014108 | 0.014108 | 0.0 | 2.52 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.09 Other | | 0.03922 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 74 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 : 828345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828345 -389.36973 -389.36973 -174.50199 -66.704573 -116.11438 -340.68702 -389.36973 0 828400 -389.37172 -389.37172 -1.6261126 -9.1089271 8.7633506 -4.5327612 -389.37172 0 828500 -389.37184 -389.37184 -0.40561495 0.16148978 -0.79201148 -0.58632313 -389.37184 0 828600 -389.37184 -389.37184 0.29743375 0.28201347 0.34378453 0.26650324 -389.37184 0 828683 -389.37184 -389.37184 -0.0073830409 -0.0042611365 -0.0079096026 -0.0099783836 -389.37184 0 Loop time of 0.265178 on 1 procs for 338 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.369733598 -389.371839407 -389.371839407 Force two-norm initial, final = 0.455074 3.34863e-05 Force max component initial, final = 0.412257 1.20764e-05 Final line search alpha, max atom move = 1 1.20764e-05 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20602 | 0.20602 | 0.20602 | 0.0 | 77.69 Neigh | 0.020291 | 0.020291 | 0.020291 | 0.0 | 7.65 Comm | 0.0096693 | 0.0096693 | 0.0096693 | 0.0 | 3.65 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.15 Other | | 0.02872 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 828683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828683 -389.38067 -389.38067 -202.91891 -92.358832 -151.35439 -365.0435 -389.38067 0 828700 -389.38268 -389.38268 -23.843839 -11.63277 -41.674486 -18.22426 -389.38268 0 828800 -389.38329 -389.38329 -1.9076705 -3.5629028 -0.4734957 -1.6866129 -389.38329 0 828900 -389.3833 -389.3833 0.04173139 -0.24991372 0.18778673 0.18732117 -389.3833 0 829000 -389.3833 -389.3833 -0.12771224 -0.20430038 -0.085604593 -0.093231763 -389.3833 0 829100 -389.3833 -389.3833 3.1228323e-06 2.9316744e-05 -0.00012230972 0.00010236147 -389.3833 0 829121 -389.3833 -389.3833 -5.7405548e-07 2.7848367e-06 7.4758585e-06 -1.1982862e-05 -389.3833 0 Loop time of 0.331998 on 1 procs for 438 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.380674526 -389.383297849 -389.383297849 Force two-norm initial, final = 0.504353 1.902e-08 Force max component initial, final = 0.441565 1.44964e-08 Final line search alpha, max atom move = 1 1.44964e-08 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27203 | 0.27203 | 0.27203 | 0.0 | 81.94 Neigh | 0.01084 | 0.01084 | 0.01084 | 0.0 | 3.26 Comm | 0.011518 | 0.011518 | 0.011518 | 0.0 | 3.47 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.03 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.14 Other | | 0.03705 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 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 : 829121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829121 -389.39334 -389.39334 -364.00045 -270.87842 -213.19442 -607.92851 -389.39334 0 829200 -389.40081 -389.40081 -111.0448 -83.500253 -125.27305 -124.36111 -389.40081 0 829300 -389.40112 -389.40112 -2.347876 -4.4206321 -1.0396754 -1.5833203 -389.40112 0 829400 -389.40113 -389.40113 -2.1398191 -2.3884814 -1.4704674 -2.5605085 -389.40113 0 829500 -389.40113 -389.40113 -5.4679378 -3.5342754 -4.3817015 -8.4878363 -389.40113 0 829600 -389.40113 -389.40113 -0.55159681 -0.54751015 -0.14394007 -0.96334022 -389.40113 0 829700 -389.40113 -389.40113 -0.49529342 -0.63120434 0.053886048 -0.90856197 -389.40113 0 829800 -389.40113 -389.40113 -0.18231481 -0.1511411 -0.32088692 -0.074916416 -389.40113 0 829900 -389.40113 -389.40113 -0.013401631 0.067973708 0.022183093 -0.13036169 -389.40113 0 830000 -389.40113 -389.40113 0.0015581232 0.016456377 0.0022542679 -0.014036276 -389.40113 0 830100 -389.40113 -389.40113 0.0037071698 0.031610774 -0.014515438 -0.005973827 -389.40113 0 830121 -389.40113 -389.40113 -0.011830574 -0.0080819373 -0.018411941 -0.0089978431 -389.40113 0 Loop time of 0.72565 on 1 procs for 1000 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 = -389.393343562 -389.40113453 -389.40113453 Force two-norm initial, final = 0.859252 3.35852e-05 Force max component initial, final = 0.73503 2.22349e-05 Final line search alpha, max atom move = 1 2.22349e-05 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58195 | 0.58195 | 0.58195 | 0.0 | 80.20 Neigh | 0.0393 | 0.0393 | 0.0393 | 0.0 | 5.42 Comm | 0.025963 | 0.025963 | 0.025963 | 0.0 | 3.58 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.03 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.13 Other | | 0.07726 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 111 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 : 830121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830121 -389.427 -389.427 -433.22436 -292.41969 -201.88385 -805.36954 -389.427 0 830200 -389.43644 -389.43644 57.217046 -1.7201135 95.447524 77.923728 -389.43644 0 830300 -389.43693 -389.43693 -3.5187819 -1.938513 -5.1535544 -3.4642784 -389.43693 0 830400 -389.4371 -389.4371 1.5772439 1.6448879 1.6533482 1.4334957 -389.4371 0 830500 -389.4371 -389.4371 0.02959024 0.014854143 0.18100973 -0.10709315 -389.4371 0 830600 -389.4371 -389.4371 0.011901258 0.013915712 -0.0095170782 0.031305141 -389.4371 0 830700 -389.4371 -389.4371 -0.0039178292 -0.0030160953 -0.0038561619 -0.0048812304 -389.4371 0 830716 -389.4371 -389.4371 -0.0011118905 0.0095019864 -0.0038667778 -0.0089708801 -389.4371 0 Loop time of 0.511195 on 1 procs for 595 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.426999796 -389.437097895 -389.437097895 Force two-norm initial, final = 1.0797 1.66123e-05 Force max component initial, final = 0.972754 1.14636e-05 Final line search alpha, max atom move = 1 1.14636e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37606 | 0.37606 | 0.37606 | 0.0 | 73.57 Neigh | 0.06047 | 0.06047 | 0.06047 | 0.0 | 11.83 Comm | 0.016476 | 0.016476 | 0.016476 | 0.0 | 3.22 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.12 Other | | 0.05746 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 124 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 : 830716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830716 -389.47673 -389.47673 -421.7479 -308.49831 -225.37257 -731.37283 -389.47673 0 830800 -389.48395 -389.48395 14.187858 12.886162 12.001994 17.675419 -389.48395 0 830900 -389.48409 -389.48409 -0.85504486 -2.5391882 -0.037474257 0.011527886 -389.48409 0 831000 -389.48409 -389.48409 -2.1407267 -1.3417006 -1.6232084 -3.4572712 -389.48409 0 831100 -389.48409 -389.48409 -0.31629548 -0.033781661 -0.39794473 -0.51716006 -389.48409 0 831200 -389.48409 -389.48409 -0.27905898 -0.46791882 -0.22760528 -0.14165283 -389.48409 0 831300 -389.48409 -389.48409 -0.13576213 -0.10250688 -0.24486495 -0.059914563 -389.48409 0 831400 -389.48409 -389.48409 -0.048228728 -0.071274509 -0.044227531 -0.029184144 -389.48409 0 831500 -389.48409 -389.48409 -0.0050404459 -0.0086456813 -0.0045994367 -0.0018762196 -389.48409 0 831600 -389.48409 -389.48409 -7.6552755e-08 -5.3407409e-08 -9.5825595e-07 7.820051e-07 -389.48409 0 831665 -389.48409 -389.48409 -6.6320445e-07 -7.4404989e-07 -6.325762e-07 -6.1298726e-07 -389.48409 0 Loop time of 1.14051 on 1 procs for 949 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 = -389.476732973 -389.484090323 -389.484090323 Force two-norm initial, final = 1.01429 1.39953e-09 Force max component initial, final = 0.882503 8.97066e-10 Final line search alpha, max atom move = 1 8.97066e-10 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94009 | 0.94009 | 0.94009 | 0.0 | 82.43 Neigh | 0.052272 | 0.052272 | 0.052272 | 0.0 | 4.58 Comm | 0.049139 | 0.049139 | 0.049139 | 0.0 | 4.31 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.08 Other | | 0.0979 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 133 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831665 -389.5291 -389.5291 -356.6033 -268.43394 -200.95915 -600.41679 -389.5291 0 831700 -389.53339 -389.53339 9.6844953 10.963549 10.795409 7.2945281 -389.53339 0 831800 -389.5339 -389.5339 18.847267 25.131625 7.3346501 24.075526 -389.5339 0 831900 -389.53393 -389.53393 -0.17793338 -0.25480317 -0.41783127 0.13883429 -389.53393 0 832000 -389.53393 -389.53393 -0.058232472 -0.058472744 -0.044512862 -0.071711811 -389.53393 0 832100 -389.53393 -389.53393 0.026643878 0.024944901 0.024729297 0.030257434 -389.53393 0 832200 -389.53393 -389.53393 0.0021588952 0.0015534061 0.00078089943 0.0041423799 -389.53393 0 832279 -389.53393 -389.53393 -0.00029074235 -0.00062595722 -0.00044444132 0.00019817149 -389.53393 0 Loop time of 0.971818 on 1 procs for 614 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.52910409 -389.533929135 -389.533929135 Force two-norm initial, final = 0.847196 1.43144e-06 Force max component initial, final = 0.723934 7.54283e-07 Final line search alpha, max atom move = 1 7.54283e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76273 | 0.76273 | 0.76273 | 0.0 | 78.48 Neigh | 0.12899 | 0.12899 | 0.12899 | 0.0 | 13.27 Comm | 0.018512 | 0.018512 | 0.018512 | 0.0 | 1.90 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.07 Other | | 0.06083 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 126 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 : 832279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832279 -389.57434 -389.57434 -250.72239 -185.67434 -131.46701 -435.02581 -389.57434 0 832300 -389.57644 -389.57644 -89.353005 -65.367514 -87.042979 -115.64852 -389.57644 0 832400 -389.57684 -389.57684 -2.7776479 -9.191027 2.8185242 -1.960441 -389.57684 0 832500 -389.57684 -389.57684 0.24024555 0.98469914 -0.67045601 0.40649352 -389.57684 0 832600 -389.57684 -389.57684 0.049000977 0.050946767 0.048162776 0.047893387 -389.57684 0 832700 -389.57684 -389.57684 0.067361909 0.07035912 0.063088333 0.068638274 -389.57684 0 832800 -389.57684 -389.57684 -0.0026848785 -0.0020602098 -0.00194575 -0.0040486755 -389.57684 0 832900 -389.57684 -389.57684 -1.7493978e-07 1.182055e-05 -1.0599826e-05 -1.745543e-06 -389.57684 0 832916 -389.57684 -389.57684 3.9318399e-07 6.172593e-07 4.8105209e-08 5.1418745e-07 -389.57684 0 Loop time of 0.702134 on 1 procs for 637 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.57434119 -389.576843325 -389.576843325 Force two-norm initial, final = 0.606111 4.09603e-09 Force max component initial, final = 0.524226 8.64676e-10 Final line search alpha, max atom move = 1 8.64676e-10 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56685 | 0.56685 | 0.56685 | 0.0 | 80.73 Neigh | 0.056721 | 0.056721 | 0.056721 | 0.0 | 8.08 Comm | 0.027934 | 0.027934 | 0.027934 | 0.0 | 3.98 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.09 Other | | 0.04985 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 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 : 832916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832916 -389.6046 -389.6046 -150.69064 -122.82353 -67.337782 -261.9106 -389.6046 0 833000 -389.60548 -389.60548 -3.3185338 -2.206766 -4.1404153 -3.6084202 -389.60548 0 833100 -389.60549 -389.60549 0.14753188 0.20207541 0.090325531 0.15019469 -389.60549 0 833200 -389.60549 -389.60549 0.27791205 0.056142819 0.80919311 -0.031599772 -389.60549 0 833300 -389.60549 -389.60549 -0.016840382 0.014341771 -0.054173991 -0.010688926 -389.60549 0 833400 -389.60549 -389.60549 -0.018878179 -0.020900079 -0.00010458223 -0.035629875 -389.60549 0 833448 -389.60549 -389.60549 -0.011036682 -0.0015338875 -0.019125171 -0.012450988 -389.60549 0 Loop time of 0.45196 on 1 procs for 532 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 = -389.604598881 -389.605492124 -389.605492124 Force two-norm initial, final = 0.366844 2.86477e-05 Force max component initial, final = 0.3155 2.30325e-05 Final line search alpha, max atom move = 1 2.30325e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35918 | 0.35918 | 0.35918 | 0.0 | 79.47 Neigh | 0.017792 | 0.017792 | 0.017792 | 0.0 | 3.94 Comm | 0.012492 | 0.012492 | 0.012492 | 0.0 | 2.76 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.11 Other | | 0.06191 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 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 : 833448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833448 -389.61644 -389.61644 -62.431477 -75.666247 -17.085285 -94.542898 -389.61644 0 833500 -389.61654 -389.61654 -0.49607613 1.4488133 -2.2719963 -0.66504543 -389.61654 0 833600 -389.61655 -389.61655 0.037222539 0.097950972 -0.014320302 0.028036949 -389.61655 0 833700 -389.61655 -389.61655 0.018063717 0.063244526 0.13793491 -0.14698828 -389.61655 0 833800 -389.61655 -389.61655 -0.0056899058 -0.030686516 0.021964394 -0.0083475944 -389.61655 0 833900 -389.61655 -389.61655 -3.528874e-05 -7.7968789e-05 -6.0161403e-05 3.2263973e-05 -389.61655 0 833989 -389.61655 -389.61655 6.2512063e-06 6.5709595e-06 9.372897e-06 2.8097625e-06 -389.61655 0 Loop time of 0.449341 on 1 procs for 541 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 = -389.616435243 -389.61654652 -389.61654652 Force two-norm initial, final = 0.150032 1.47452e-08 Force max component initial, final = 0.113864 1.12869e-08 Final line search alpha, max atom move = 1 1.12869e-08 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36141 | 0.36141 | 0.36141 | 0.0 | 80.43 Neigh | 0.0079412 | 0.0079412 | 0.0079412 | 0.0 | 1.77 Comm | 0.021382 | 0.021382 | 0.021382 | 0.0 | 4.76 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.08 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.11 Other | | 0.05778 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 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 : 833989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833989 -389.61039 -389.61039 15.481997 -28.735192 20.175317 55.005866 -389.61039 0 834000 -389.61043 -389.61043 -12.413095 -18.344107 -31.09009 12.194913 -389.61043 0 834100 -389.61044 -389.61044 -1.4223759 -1.5495182 -1.2455872 -1.4720222 -389.61044 0 834180 -389.61044 -389.61044 3.827714e-05 -4.7815943e-05 0.0024758243 -0.002313177 -389.61044 0 Loop time of 0.132697 on 1 procs for 191 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 = -389.610391797 -389.610437162 -389.610437162 Force two-norm initial, final = 0.0808705 5.93049e-06 Force max component initial, final = 0.0662416 2.98156e-06 Final line search alpha, max atom move = 1 2.98156e-06 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10582 | 0.10582 | 0.10582 | 0.0 | 79.75 Neigh | 0.0081966 | 0.0081966 | 0.0081966 | 0.0 | 6.18 Comm | 0.0047088 | 0.0047088 | 0.0047088 | 0.0 | 3.55 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.03 Modify | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.13 Other | | 0.01375 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 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 : 834180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834180 -389.59 -389.59 85.998386 33.090174 46.740895 178.16409 -389.59 0 834200 -389.59035 -389.59035 13.553841 8.353571 2.4065895 29.901362 -389.59035 0 834300 -389.59041 -389.59041 0.11231855 0.74924494 -0.90761697 0.49532766 -389.59041 0 834400 -389.59041 -389.59041 -0.84316692 -1.4152757 0.11437131 -1.2285964 -389.59041 0 834500 -389.59041 -389.59041 0.21635544 0.012361177 -0.17738162 0.81408675 -389.59041 0 834600 -389.59041 -389.59041 -0.047617046 -0.048251135 -0.04979775 -0.044802252 -389.59041 0 834680 -389.59041 -389.59041 -0.00074827189 0.009014005 0.0017856192 -0.01304444 -389.59041 0 Loop time of 0.331856 on 1 procs for 500 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 = -389.589999835 -389.590410435 -389.590410435 Force two-norm initial, final = 0.23258 1.93293e-05 Force max component initial, final = 0.214561 1.57083e-05 Final line search alpha, max atom move = 1 1.57083e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26756 | 0.26756 | 0.26756 | 0.0 | 80.62 Neigh | 0.016078 | 0.016078 | 0.016078 | 0.0 | 4.85 Comm | 0.013004 | 0.013004 | 0.013004 | 0.0 | 3.92 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.13 Other | | 0.03469 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 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 : 834680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834680 -389.56061 -389.56061 155.97909 127.14988 66.087031 274.70035 -389.56061 0 834700 -389.5614 -389.5614 -112.83557 -144.13949 -130.34677 -64.020459 -389.5614 0 834800 -389.56155 -389.56155 0.96299779 1.0219904 0.90508148 0.96192151 -389.56155 0 834900 -389.56155 -389.56155 0.40335715 0.39322002 0.36265614 0.45419531 -389.56155 0 835000 -389.56155 -389.56155 0.18036394 0.34526838 0.15648947 0.039333969 -389.56155 0 835100 -389.56155 -389.56155 0.0010286549 -0.006494191 0.02138666 -0.011806504 -389.56155 0 835160 -389.56155 -389.56155 0.00018805484 0.00021393336 -7.7778688e-05 0.00042800986 -389.56155 0 Loop time of 0.31982 on 1 procs for 480 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.560608103 -389.5615492 -389.5615492 Force two-norm initial, final = 0.382855 8.62688e-07 Force max component initial, final = 0.330857 5.15488e-07 Final line search alpha, max atom move = 1 5.15488e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25202 | 0.25202 | 0.25202 | 0.0 | 78.80 Neigh | 0.023725 | 0.023725 | 0.023725 | 0.0 | 7.42 Comm | 0.011736 | 0.011736 | 0.011736 | 0.0 | 3.67 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.14 Other | | 0.03181 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 835160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835160 -389.52878 -389.52878 236.01977 273.66682 82.135136 352.25735 -389.52878 0 835200 -389.53022 -389.53022 1.7750772 18.494736 -35.22755 22.058046 -389.53022 0 835300 -389.53033 -389.53033 0.11516192 -0.4374948 0.54109641 0.24188416 -389.53033 0 835400 -389.53033 -389.53033 -0.94726263 -0.76021528 -1.0981781 -0.98339451 -389.53033 0 835500 -389.53033 -389.53033 0.077579403 0.092326373 0.11165786 0.028753972 -389.53033 0 835600 -389.53033 -389.53033 -1.5256538e-05 0.0001504203 -0.00016185521 -3.4334698e-05 -389.53033 0 835700 -389.53033 -389.53033 6.4947135e-06 9.5741905e-06 7.2642656e-06 2.6456846e-06 -389.53033 0 835800 -389.53033 -389.53033 2.6568788e-08 -7.3752602e-08 6.3951378e-08 8.9507587e-08 -389.53033 0 835900 -389.53033 -389.53033 -1.5855892e-09 -3.1897651e-09 -8.4222042e-09 6.8552018e-09 -389.53033 0 835944 -389.53033 -389.53033 1.0181807e-09 1.3531544e-09 -2.4921066e-09 4.1934943e-09 -389.53033 0 Loop time of 0.668357 on 1 procs for 784 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 = -389.528779602 -389.53033004 -389.53033004 Force two-norm initial, final = 0.556528 7.27174e-12 Force max component initial, final = 0.424359 5.05208e-12 Final line search alpha, max atom move = 1 5.05208e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.524 | 0.524 | 0.524 | 0.0 | 78.40 Neigh | 0.020822 | 0.020822 | 0.020822 | 0.0 | 3.12 Comm | 0.01694 | 0.01694 | 0.01694 | 0.0 | 2.53 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.10 Other | | 0.1058 | | | 15.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 65 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 : 835944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835944 -389.50219 -389.50219 325.00124 463.45891 95.074374 416.47043 -389.50219 0 836000 -389.50435 -389.50435 -13.028054 -9.5129215 -14.706334 -14.864905 -389.50435 0 836100 -389.50443 -389.50443 -0.1724975 2.2268579 -4.1096363 1.3652859 -389.50443 0 836200 -389.50443 -389.50443 -0.10871463 -0.069508107 -0.1398962 -0.11673957 -389.50443 0 836300 -389.50443 -389.50443 -0.086808794 0.21554885 -0.074352234 -0.40162299 -389.50443 0 836400 -389.50443 -389.50443 0.00030082462 -0.0043411402 0.003530982 0.0017126321 -389.50443 0 836467 -389.50443 -389.50443 2.9810714e-05 2.7478537e-05 4.7319504e-05 1.4634101e-05 -389.50443 0 Loop time of 0.360035 on 1 procs for 523 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 = -389.502185377 -389.504433352 -389.504433352 Force two-norm initial, final = 0.768801 1.67661e-07 Force max component initial, final = 0.558512 5.70711e-08 Final line search alpha, max atom move = 1 5.70711e-08 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28215 | 0.28215 | 0.28215 | 0.0 | 78.37 Neigh | 0.028244 | 0.028244 | 0.028244 | 0.0 | 7.84 Comm | 0.012818 | 0.012818 | 0.012818 | 0.0 | 3.56 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.12 Other | | 0.03629 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 836467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836467 -389.48702 -389.48702 340.51753 505.68267 85.409089 430.46083 -389.48702 0 836500 -389.48896 -389.48896 -73.833109 -7.7884643 -126.91058 -86.80028 -389.48896 0 836600 -389.48933 -389.48933 1.9298535 -1.7846641 4.7514524 2.8227721 -389.48933 0 836700 -389.48934 -389.48934 0.022365058 0.082031211 0.092510037 -0.10744607 -389.48934 0 836800 -389.48934 -389.48934 0.18454793 0.12479753 0.089474186 0.33937207 -389.48934 0 836900 -389.48934 -389.48934 0.0052497989 0.0051775491 0.032911114 -0.022339266 -389.48934 0 837000 -389.48934 -389.48934 3.8392233e-06 9.3367286e-06 1.8317705e-05 -1.6136764e-05 -389.48934 0 837100 -389.48934 -389.48934 -1.952698e-08 1.2461543e-08 1.0461652e-08 -8.1504136e-08 -389.48934 0 837159 -389.48934 -389.48934 -3.1853714e-09 -4.1170226e-08 -2.4467279e-08 5.608139e-08 -389.48934 0 Loop time of 0.478519 on 1 procs for 692 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 = -389.487015533 -389.489336058 -389.489336058 Force two-norm initial, final = 0.814815 1.04501e-10 Force max component initial, final = 0.609696 6.76264e-11 Final line search alpha, max atom move = 1 6.76264e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39243 | 0.39243 | 0.39243 | 0.0 | 82.01 Neigh | 0.016948 | 0.016948 | 0.016948 | 0.0 | 3.54 Comm | 0.017531 | 0.017531 | 0.017531 | 0.0 | 3.66 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.13 Other | | 0.05084 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837159 -389.47956 -389.47956 228.43192 255.92439 52.404155 376.96723 -389.47956 0 837200 -389.4809 -389.4809 10.885434 14.094311 8.2700561 10.291936 -389.4809 0 837300 -389.48107 -389.48107 -5.4206135 -5.7807138 -5.3520161 -5.1291107 -389.48107 0 837400 -389.48108 -389.48108 0.42951273 0.35514558 0.26934011 0.66405249 -389.48108 0 837492 -389.48108 -389.48108 0.0082426877 0.0083455842 0.0079074982 0.0084749807 -389.48108 0 Loop time of 0.234364 on 1 procs for 333 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 = -389.479561618 -389.481075576 -389.481075576 Force two-norm initial, final = 0.558439 1.95276e-05 Force max component initial, final = 0.454749 1.02225e-05 Final line search alpha, max atom move = 1 1.02225e-05 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18497 | 0.18497 | 0.18497 | 0.0 | 78.92 Neigh | 0.016375 | 0.016375 | 0.016375 | 0.0 | 6.99 Comm | 0.0085075 | 0.0085075 | 0.0085075 | 0.0 | 3.63 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.04 Modify | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.14 Other | | 0.02411 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14595 ave 14595 max 14595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14595 Ave neighs/atom = 125.819 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 : 837492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837492 -389.47127 -389.47127 139.05225 28.434044 36.924644 351.79806 -389.47127 0 837500 -389.47178 -389.47178 9.3467487 -14.186226 -12.261305 54.487777 -389.47178 0 837600 -389.4725 -389.4725 0.64109892 -9.8281969 9.9140212 1.8374723 -389.4725 0 837700 -389.47252 -389.47252 -0.57282504 -0.029174455 -0.88748715 -0.80181353 -389.47252 0 837800 -389.47252 -389.47252 -0.48415042 -0.85399138 -0.29212372 -0.30633617 -389.47252 0 837900 -389.47252 -389.47252 -0.28893213 -0.34524006 -0.19087517 -0.33068115 -389.47252 0 838000 -389.47252 -389.47252 -0.025598859 -0.016809722 -0.12562575 0.065638893 -389.47252 0 838100 -389.47252 -389.47252 -0.015312511 -0.015641694 -0.072603373 0.042307533 -389.47252 0 838200 -389.47252 -389.47252 -0.2765603 -0.31618508 -0.255642 -0.25785381 -389.47252 0 838300 -389.47252 -389.47252 -0.0062377249 -0.0078002814 -0.0056070947 -0.0053057987 -389.47252 0 838344 -389.47252 -389.47252 -0.0015427885 -0.0018374762 -0.0013109809 -0.0014799083 -389.47252 0 Loop time of 0.556478 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.471269076 -389.472521137 -389.472521137 Force two-norm initial, final = 0.431266 3.33896e-06 Force max component initial, final = 0.424554 2.21854e-06 Final line search alpha, max atom move = 1 2.21854e-06 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4595 | 0.4595 | 0.4595 | 0.0 | 82.57 Neigh | 0.018043 | 0.018043 | 0.018043 | 0.0 | 3.24 Comm | 0.019319 | 0.019319 | 0.019319 | 0.0 | 3.47 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.03 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.14 Other | | 0.05868 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14583 ave 14583 max 14583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14583 Ave neighs/atom = 125.716 Neighbor list builds = 57 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838344 -389.46075 -389.46075 157.9052 28.295476 39.942945 405.47719 -389.46075 0 838400 -389.46258 -389.46258 -20.953012 -41.204999 1.1466517 -22.80069 -389.46258 0 838500 -389.46277 -389.46277 2.4797295 -2.9740012 1.5402446 8.8729452 -389.46277 0 838600 -389.46278 -389.46278 -0.41144119 -0.58299392 -0.52273834 -0.12859132 -389.46278 0 838700 -389.46278 -389.46278 -2.9579661 -2.8970972 -2.9477893 -3.0290118 -389.46278 0 838800 -389.46278 -389.46278 0.038710032 -0.10627035 0.21085234 0.011548112 -389.46278 0 838900 -389.46278 -389.46278 0.00060603405 0.00088215637 0.00037548401 0.00056046176 -389.46278 0 839000 -389.46278 -389.46278 -3.0406923e-06 4.6683121e-06 -1.1135492e-05 -2.6548967e-06 -389.46278 0 839019 -389.46278 -389.46278 -9.9356448e-07 -1.0037789e-06 -1.039861e-06 -9.3705351e-07 -389.46278 0 Loop time of 0.453062 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 = -389.460753267 -389.462777725 -389.462777725 Force two-norm initial, final = 0.495672 2.2329e-09 Force max component initial, final = 0.489494 1.25633e-09 Final line search alpha, max atom move = 1 1.25633e-09 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36664 | 0.36664 | 0.36664 | 0.0 | 80.93 Neigh | 0.021597 | 0.021597 | 0.021597 | 0.0 | 4.77 Comm | 0.016139 | 0.016139 | 0.016139 | 0.0 | 3.56 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.14 Other | | 0.04793 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14553 ave 14553 max 14553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14553 Ave neighs/atom = 125.457 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 : 839019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839019 -389.45185 -389.45185 182.15845 48.803705 43.866906 453.80475 -389.45185 0 839100 -389.45459 -389.45459 60.005198 0.8040239 155.16496 24.046606 -389.45459 0 839200 -389.45477 -389.45477 8.2169844 4.8416186 10.850232 8.9591027 -389.45477 0 839300 -389.45477 -389.45477 0.64652413 0.46309266 0.87772074 0.59875898 -389.45477 0 839400 -389.45477 -389.45477 -0.024833171 -0.24283172 0.064307995 0.10402421 -389.45477 0 839472 -389.45477 -389.45477 -0.0032299995 0.0011425785 0.010676366 -0.021508944 -389.45477 0 Loop time of 0.309018 on 1 procs for 453 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 = -389.451849642 -389.454771271 -389.454771271 Force two-norm initial, final = 0.556375 3.45814e-05 Force max component initial, final = 0.54811 2.59621e-05 Final line search alpha, max atom move = 1 2.59621e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23703 | 0.23703 | 0.23703 | 0.0 | 76.70 Neigh | 0.028863 | 0.028863 | 0.028863 | 0.0 | 9.34 Comm | 0.011675 | 0.011675 | 0.011675 | 0.0 | 3.78 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.12 Other | | 0.03101 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14521 ave 14521 max 14521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14521 Ave neighs/atom = 125.181 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 : 839472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839472 -389.44585 -389.44585 105.8157 -13.694175 27.783383 303.35789 -389.44585 0 839500 -389.44649 -389.44649 -10.072302 -10.780909 -14.332446 -5.1035504 -389.44649 0 839600 -389.4467 -389.4467 23.159842 20.071974 28.800661 20.606892 -389.4467 0 839700 -389.44673 -389.44673 0.0021763121 0.15128538 -0.1096028 -0.035153642 -389.44673 0 839800 -389.44673 -389.44673 0.23015124 0.29813426 0.29485237 0.097467088 -389.44673 0 839900 -389.44673 -389.44673 -0.00032619102 0.00070748772 -0.0019526983 0.00026663753 -389.44673 0 840000 -389.44673 -389.44673 0.00020491978 0.00041830903 0.00016473643 3.1713899e-05 -389.44673 0 840033 -389.44673 -389.44673 3.0079423e-05 -7.2248452e-06 9.0414068e-05 7.049046e-06 -389.44673 0 Loop time of 0.398367 on 1 procs for 561 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 = -389.44585299 -389.446730757 -389.446730757 Force two-norm initial, final = 0.370046 1.29374e-07 Force max component initial, final = 0.366637 1.09323e-07 Final line search alpha, max atom move = 1 1.09323e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31132 | 0.31132 | 0.31132 | 0.0 | 78.15 Neigh | 0.030968 | 0.030968 | 0.030968 | 0.0 | 7.77 Comm | 0.014617 | 0.014617 | 0.014617 | 0.0 | 3.67 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.03 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.12 Other | | 0.04085 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 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 : 840033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840033 -389.43837 -389.43837 -53.083289 -247.60312 4.1148584 84.238392 -389.43837 0 840100 -389.43854 -389.43854 -1.3189445 -2.1637869 -2.2575817 0.4645351 -389.43854 0 840200 -389.43854 -389.43854 0.065956151 0.068112119 0.076606143 0.05315019 -389.43854 0 840300 -389.43854 -389.43854 0.00020852754 0.0015006185 0.0015711206 -0.0024461565 -389.43854 0 840400 -389.43854 -389.43854 -7.8629459e-06 -1.0351041e-05 -6.3872045e-06 -6.8505924e-06 -389.43854 0 840430 -389.43854 -389.43854 8.2686678e-05 5.8252145e-05 8.7666875e-05 0.00010214102 -389.43854 0 Loop time of 0.247327 on 1 procs for 397 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 = -389.43836543 -389.438542089 -389.438542089 Force two-norm initial, final = 0.317882 1.77452e-07 Force max component initial, final = 0.299339 1.23449e-07 Final line search alpha, max atom move = 1 1.23449e-07 Iterations, force evaluations = 397 793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20475 | 0.20475 | 0.20475 | 0.0 | 82.79 Neigh | 0.0077293 | 0.0077293 | 0.0077293 | 0.0 | 3.13 Comm | 0.0084524 | 0.0084524 | 0.0084524 | 0.0 | 3.42 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.13 Other | | 0.02599 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14521 ave 14521 max 14521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14521 Ave neighs/atom = 125.181 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 : 840430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840430 -389.43518 -389.43518 -200.41841 -474.05412 -23.936091 -103.26502 -389.43518 0 840500 -389.43593 -389.43593 -0.46588009 -0.52853493 -0.19373922 -0.67536612 -389.43593 0 840600 -389.43594 -389.43594 -0.021629353 -0.020923331 -0.033052836 -0.010911892 -389.43594 0 840700 -389.43594 -389.43594 0.0032450263 0.017837184 0.0055850705 -0.013687175 -389.43594 0 840800 -389.43594 -389.43594 -0.14283035 -0.16358504 -0.12392049 -0.14098553 -389.43594 0 840900 -389.43594 -389.43594 -2.6287108e-05 0.00017386655 5.590259e-05 -0.00030863047 -389.43594 0 841000 -389.43594 -389.43594 9.6480099e-07 4.9384405e-07 -1.5684304e-06 3.9689893e-06 -389.43594 0 841100 -389.43594 -389.43594 -2.3965485e-07 -2.0298574e-07 -1.5651269e-07 -3.5946611e-07 -389.43594 0 841160 -389.43594 -389.43594 5.9193079e-09 2.0128643e-10 -5.6066448e-09 2.3163282e-08 -389.43594 0 Loop time of 0.556134 on 1 procs for 730 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435181957 -389.435943884 -389.435943884 Force two-norm initial, final = 0.590653 2.90001e-11 Force max component initial, final = 0.573072 2.79917e-11 Final line search alpha, max atom move = 1 2.79917e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4457 | 0.4457 | 0.4457 | 0.0 | 80.14 Neigh | 0.0081754 | 0.0081754 | 0.0081754 | 0.0 | 1.47 Comm | 0.028496 | 0.028496 | 0.028496 | 0.0 | 5.12 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.13 Other | | 0.07295 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 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 : 841160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841160 -389.4412 -389.4412 -223.86117 -457.84345 -28.522568 -185.21749 -389.4412 0 841200 -389.44214 -389.44214 -2.6280971 -7.9401071 -3.0156834 3.0714991 -389.44214 0 841300 -389.4422 -389.4422 -0.038517171 -1.0501121 0.88207308 0.052487487 -389.4422 0 841400 -389.4422 -389.4422 0.0001919086 -0.0023322877 0.00057917799 0.0023288355 -389.4422 0 841500 -389.4422 -389.4422 -0.0062878429 -0.0043302566 -0.0073920413 -0.0071412308 -389.4422 0 841503 -389.4422 -389.4422 -0.0014420165 -0.0014380042 -0.0014424956 -0.0014455496 -389.4422 0 Loop time of 0.332263 on 1 procs for 343 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 = -389.441200731 -389.442198167 -389.442198167 Force two-norm initial, final = 0.602187 3.0978e-06 Force max component initial, final = 0.553293 1.74642e-06 Final line search alpha, max atom move = 1 1.74642e-06 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27993 | 0.27993 | 0.27993 | 0.0 | 84.25 Neigh | 0.019554 | 0.019554 | 0.019554 | 0.0 | 5.89 Comm | 0.0085843 | 0.0085843 | 0.0085843 | 0.0 | 2.58 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.10 Other | | 0.0238 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 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 : 841503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841503 -389.45231 -389.45231 -157.13578 -291.15794 -8.4756835 -171.77373 -389.45231 0 841600 -389.45293 -389.45293 2.2071487 0.0012469127 1.9792431 4.6409559 -389.45293 0 841700 -389.45294 -389.45294 -0.14154234 -0.21322083 -0.10280223 -0.10860397 -389.45294 0 841800 -389.45294 -389.45294 -0.23918105 -0.34669745 -0.1960737 -0.17477201 -389.45294 0 841900 -389.45294 -389.45294 0.0091317908 0.0094760585 0.009550558 0.0083687559 -389.45294 0 842000 -389.45294 -389.45294 0.00056388371 0.00052428048 0.00064034695 0.0005270237 -389.45294 0 842021 -389.45294 -389.45294 3.2116393e-05 4.6240586e-05 -3.6283153e-05 8.6391744e-05 -389.45294 0 Loop time of 0.427104 on 1 procs for 518 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 = -389.452313156 -389.452941492 -389.452941492 Force two-norm initial, final = 0.412633 1.97521e-07 Force max component initial, final = 0.351734 1.04353e-07 Final line search alpha, max atom move = 1 1.04353e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35617 | 0.35617 | 0.35617 | 0.0 | 83.39 Neigh | 0.019366 | 0.019366 | 0.019366 | 0.0 | 4.53 Comm | 0.012885 | 0.012885 | 0.012885 | 0.0 | 3.02 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.11 Other | | 0.03812 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14545 ave 14545 max 14545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14545 Ave neighs/atom = 125.388 Neighbor list builds = 52 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 : 842021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842021 -389.46235 -389.46235 -84.1346 -152.50588 16.718897 -116.61681 -389.46235 0 842100 -389.46261 -389.46261 -3.5055049 -2.2134015 -8.7267169 0.42360355 -389.46261 0 842200 -389.46261 -389.46261 0.19608857 0.2577594 -0.12511805 0.45562436 -389.46261 0 842300 -389.46261 -389.46261 -0.20149808 -0.40876419 -0.11342085 -0.082309192 -389.46261 0 842400 -389.46261 -389.46261 -0.00045225313 -0.00180124 0.0041533939 -0.0037089133 -389.46261 0 842402 -389.46261 -389.46261 0.05253432 0.056260841 0.044959689 0.05638243 -389.46261 0 Loop time of 0.250247 on 1 procs for 381 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 = -389.46234562 -389.462609606 -389.462609606 Force two-norm initial, final = 0.235824 0.000110718 Force max component initial, final = 0.184191 6.80947e-05 Final line search alpha, max atom move = 1 6.80947e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20462 | 0.20462 | 0.20462 | 0.0 | 81.77 Neigh | 0.009351 | 0.009351 | 0.009351 | 0.0 | 3.74 Comm | 0.0087509 | 0.0087509 | 0.0087509 | 0.0 | 3.50 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.03 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.16 Other | | 0.02707 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14545 ave 14545 max 14545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14545 Ave neighs/atom = 125.388 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 : 842402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842402 -389.46732 -389.46732 -18.218951 -56.074734 44.793213 -43.375331 -389.46732 0 842500 -389.46736 -389.46736 -0.58857104 -0.73892176 -0.4409358 -0.58585556 -389.46736 0 842600 -389.46736 -389.46736 -0.0056779127 -0.038621708 -0.017988983 0.039576953 -389.46736 0 842700 -389.46736 -389.46736 -0.027494313 -0.015753795 -0.0010910718 -0.065638073 -389.46736 0 842800 -389.46736 -389.46736 -0.0013658853 -0.00190241 -0.0011080425 -0.0010872034 -389.46736 0 842900 -389.46736 -389.46736 -6.3920739e-06 -5.7449089e-06 -7.2896347e-06 -6.141678e-06 -389.46736 0 842916 -389.46736 -389.46736 -1.2150093e-06 -1.1817024e-06 -1.1185393e-06 -1.3447862e-06 -389.46736 0 Loop time of 0.343469 on 1 procs for 514 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 = -389.467322984 -389.467362955 -389.467362955 Force two-norm initial, final = 0.102268 3.30296e-09 Force max component initial, final = 0.0677161 1.624e-09 Final line search alpha, max atom move = 1 1.624e-09 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2873 | 0.2873 | 0.2873 | 0.0 | 83.65 Neigh | 0.0045929 | 0.0045929 | 0.0045929 | 0.0 | 1.34 Comm | 0.011956 | 0.011956 | 0.011956 | 0.0 | 3.48 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.14 Other | | 0.03907 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14559 ave 14559 max 14559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14559 Ave neighs/atom = 125.509 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 : 842916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842916 -389.46511 -389.46511 45.914881 17.268223 78.61353 41.862891 -389.46511 0 843000 -389.46515 -389.46515 -0.64579199 -0.74881782 -0.35491404 -0.8336441 -389.46515 0 843100 -389.46515 -389.46515 0.0017731747 -0.096796505 -0.0049461179 0.10706215 -389.46515 0 843200 -389.46515 -389.46515 0.031144387 0.025749846 0.10465683 -0.03697351 -389.46515 0 843300 -389.46515 -389.46515 -0.002734607 -0.0039579338 -0.0099313438 0.0056854565 -389.46515 0 843400 -389.46515 -389.46515 -4.7524573e-06 -1.070552e-05 9.2412086e-05 -9.5963938e-05 -389.46515 0 843500 -389.46515 -389.46515 3.25275e-06 -3.4237292e-07 3.1115096e-06 6.9891133e-06 -389.46515 0 843600 -389.46515 -389.46515 1.5977611e-09 4.7255747e-09 1.0940129e-09 -1.0263043e-09 -389.46515 0 843613 -389.46515 -389.46515 -9.7100022e-09 -1.1062125e-08 -5.7970812e-09 -1.22708e-08 -389.46515 0 Loop time of 0.44376 on 1 procs for 697 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.465113009 -389.46514765 -389.46514765 Force two-norm initial, final = 0.11039 2.31909e-11 Force max component initial, final = 0.0949309 1.48185e-11 Final line search alpha, max atom move = 1 1.48185e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37622 | 0.37622 | 0.37622 | 0.0 | 84.78 Neigh | 0.001199 | 0.001199 | 0.001199 | 0.0 | 0.27 Comm | 0.015134 | 0.015134 | 0.015134 | 0.0 | 3.41 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.04 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.15 Other | | 0.05041 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 843613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843613 -389.45544 -389.45544 112.10293 84.416737 121.37206 130.52 -389.45544 0 843700 -389.45579 -389.45579 0.25986614 1.7391642 -1.3740585 0.41449277 -389.45579 0 843800 -389.45579 -389.45579 0.2444154 0.29332592 0.20549452 0.23442575 -389.45579 0 843900 -389.45579 -389.45579 0.039180889 0.04741097 0.1005908 -0.030459103 -389.45579 0 844000 -389.45579 -389.45579 -0.099884684 -0.18225788 -0.048510316 -0.06888586 -389.45579 0 844097 -389.45579 -389.45579 0.00021620974 -0.0013342453 0.0004049281 0.0015779465 -389.45579 0 Loop time of 0.309115 on 1 procs for 484 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 = -389.455444201 -389.455787422 -389.455787422 Force two-norm initial, final = 0.242328 2.55703e-06 Force max component initial, final = 0.157622 1.90575e-06 Final line search alpha, max atom move = 1 1.90575e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25518 | 0.25518 | 0.25518 | 0.0 | 82.55 Neigh | 0.0090828 | 0.0090828 | 0.0090828 | 0.0 | 2.94 Comm | 0.010772 | 0.010772 | 0.010772 | 0.0 | 3.48 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.14 Other | | 0.03354 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 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 : 844097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844097 -389.4404 -389.4404 167.60528 150.71991 171.44556 180.65038 -389.4404 0 844100 -389.44061 -389.44061 338.1667 416.35265 327.58507 270.56239 -389.44061 0 844200 -389.4413 -389.4413 -0.48266572 1.910905 -1.6783215 -1.6805806 -389.4413 0 844300 -389.44131 -389.44131 0.00057907722 -0.031164582 0.0035934503 0.029308363 -389.44131 0 844400 -389.44131 -389.44131 -0.0040242162 0.011211976 -0.008279322 -0.015005303 -389.44131 0 844500 -389.44131 -389.44131 -9.5492356e-05 -0.00092644046 0.00077018403 -0.00013022064 -389.44131 0 844600 -389.44131 -389.44131 -2.7753933e-09 1.570178e-08 -1.737331e-08 -6.6546494e-09 -389.44131 0 844644 -389.44131 -389.44131 -3.7849753e-09 -9.0873377e-09 -4.6381388e-10 -1.8037742e-09 -389.44131 0 Loop time of 0.360736 on 1 procs for 547 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 = -389.440399108 -389.441305587 -389.441305587 Force two-norm initial, final = 0.359335 5.29354e-11 Force max component initial, final = 0.2182 1.42943e-11 Final line search alpha, max atom move = 1 1.42943e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28696 | 0.28696 | 0.28696 | 0.0 | 79.55 Neigh | 0.016758 | 0.016758 | 0.016758 | 0.0 | 4.65 Comm | 0.012688 | 0.012688 | 0.012688 | 0.0 | 3.52 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.15 Other | | 0.04369 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 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 : 844644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844644 -389.42392 -389.42392 209.88945 211.98995 216.04226 201.63616 -389.42392 0 844700 -389.42539 -389.42539 0.15033719 -6.5771626 6.0715227 0.95665148 -389.42539 0 844800 -389.42546 -389.42546 -0.089983033 -2.3227606 3.2223588 -1.1695473 -389.42546 0 844900 -389.42547 -389.42547 0.18686833 0.096476682 0.39309388 0.071034432 -389.42547 0 845000 -389.42547 -389.42547 0.41401656 0.38073561 0.66635549 0.19495858 -389.42547 0 845100 -389.42547 -389.42547 0.00060537031 0.0007636793 0.00077957132 0.00027286031 -389.42547 0 845200 -389.42547 -389.42547 -1.1028452e-05 -1.2411673e-05 -1.3581336e-05 -7.0923464e-06 -389.42547 0 845300 -389.42547 -389.42547 2.9918632e-07 -1.4072596e-06 8.8825768e-07 1.4165609e-06 -389.42547 0 845400 -389.42547 -389.42547 9.823649e-09 4.8407374e-08 -2.2725835e-08 3.7894073e-09 -389.42547 0 845485 -389.42547 -389.42547 -1.2683865e-08 8.0725905e-09 -4.4559326e-08 -1.5648585e-09 -389.42547 0 Loop time of 0.537103 on 1 procs for 841 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 = -389.423924073 -389.425465718 -389.425465718 Force two-norm initial, final = 0.45018 5.57173e-11 Force max component initial, final = 0.261025 5.38514e-11 Final line search alpha, max atom move = 1 5.38514e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43988 | 0.43988 | 0.43988 | 0.0 | 81.90 Neigh | 0.020075 | 0.020075 | 0.020075 | 0.0 | 3.74 Comm | 0.018945 | 0.018945 | 0.018945 | 0.0 | 3.53 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.13 Other | | 0.05733 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 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 : 845485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845485 -389.40917 -389.40917 202.48742 204.20934 209.08688 194.16604 -389.40917 0 845500 -389.41066 -389.41066 11.19938 -5.7896629 28.306762 11.08104 -389.41066 0 845600 -389.41088 -389.41088 2.9676096 4.1008901 2.5017789 2.3001596 -389.41088 0 845700 -389.41089 -389.41089 -0.13841022 -0.13362745 -0.14165604 -0.13994717 -389.41089 0 845800 -389.41089 -389.41089 -0.0050378642 0.0171383 0.0033562161 -0.035608108 -389.41089 0 845900 -389.41089 -389.41089 -7.2220177e-07 -1.121642e-05 1.1908883e-05 -2.8590683e-06 -389.41089 0 846000 -389.41089 -389.41089 1.7099294e-07 1.6635347e-07 1.7580904e-07 1.7081632e-07 -389.41089 0 846047 -389.41089 -389.41089 -1.9321035e-08 -1.4756573e-08 -2.3367776e-08 -1.9838757e-08 -389.41089 0 Loop time of 0.381218 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 = -389.409168506 -389.41089325 -389.41089325 Force two-norm initial, final = 0.437145 4.9345e-11 Force max component initial, final = 0.252722 2.82524e-11 Final line search alpha, max atom move = 1 2.82524e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31582 | 0.31582 | 0.31582 | 0.0 | 82.85 Neigh | 0.0093477 | 0.0093477 | 0.0093477 | 0.0 | 2.45 Comm | 0.013179 | 0.013179 | 0.013179 | 0.0 | 3.46 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.14 Other | | 0.0422 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14508 ave 14508 max 14508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14508 Ave neighs/atom = 125.069 Neighbor list builds = 25 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846047 -389.39556 -389.39556 182.7294 176.34741 189.63453 182.20626 -389.39556 0 846100 -389.39718 -389.39718 17.287694 28.603716 5.7187998 17.540567 -389.39718 0 846200 -389.3973 -389.3973 -0.25978181 -0.61758454 0.56537328 -0.72713417 -389.3973 0 846300 -389.3973 -389.3973 0.087562824 0.10014175 0.084296744 0.07824998 -389.3973 0 846400 -389.3973 -389.3973 0.00015027432 -0.011403238 0.0076291716 0.0042248894 -389.3973 0 846420 -389.3973 -389.3973 -0.0034233623 -0.010752067 -0.016073327 0.016555307 -389.3973 0 Loop time of 0.241343 on 1 procs for 373 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 = -389.395555143 -389.397295986 -389.397295986 Force two-norm initial, final = 0.397641 3.13769e-05 Force max component initial, final = 0.229303 2.00213e-05 Final line search alpha, max atom move = 1 2.00213e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19265 | 0.19265 | 0.19265 | 0.0 | 79.82 Neigh | 0.014071 | 0.014071 | 0.014071 | 0.0 | 5.83 Comm | 0.0087819 | 0.0087819 | 0.0087819 | 0.0 | 3.64 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.03 Modify | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.13 Other | | 0.02545 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14508 ave 14508 max 14508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14508 Ave neighs/atom = 125.069 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 : 846420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846420 -389.38428 -389.38428 191.53802 188.3409 199.16969 187.10347 -389.38428 0 846500 -389.38609 -389.38609 -1.8683167 4.3658128 -5.6794498 -4.2913132 -389.38609 0 846600 -389.3861 -389.3861 0.74354235 0.69241676 0.51473589 1.0234744 -389.3861 0 846700 -389.3861 -389.3861 0.20934451 -0.050587808 0.29344252 0.38517883 -389.3861 0 846800 -389.3861 -389.3861 1.1153595 1.6854674 0.17731961 1.4832916 -389.3861 0 846900 -389.3861 -389.3861 -0.00040673448 0.0023447236 6.2847749e-05 -0.0036277748 -389.3861 0 847000 -389.3861 -389.3861 -2.4672946e-05 1.7200583e-05 -4.5446523e-05 -4.5772898e-05 -389.3861 0 847099 -389.3861 -389.3861 1.4681861e-06 2.642357e-05 2.859772e-06 -2.4878784e-05 -389.3861 0 Loop time of 0.450483 on 1 procs for 679 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 = -389.38428067 -389.3861018 -389.3861018 Force two-norm initial, final = 0.41633 4.44005e-08 Force max component initial, final = 0.240929 3.19763e-08 Final line search alpha, max atom move = 1 3.19763e-08 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36863 | 0.36863 | 0.36863 | 0.0 | 81.83 Neigh | 0.016032 | 0.016032 | 0.016032 | 0.0 | 3.56 Comm | 0.015839 | 0.015839 | 0.015839 | 0.0 | 3.52 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.03 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.14 Other | | 0.04922 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14508 ave 14508 max 14508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14508 Ave neighs/atom = 125.069 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 : 847099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847099 -389.37414 -389.37414 110.24102 63.671474 137.4124 129.63918 -389.37414 0 847100 -389.37416 -389.37416 -29.082442 -63.447027 -12.011448 -11.788852 -389.37416 0 847200 -389.37523 -389.37523 3.9348929 4.1362787 3.6257957 4.0426044 -389.37523 0 847300 -389.37525 -389.37525 -0.32054725 -0.27752243 -0.36097936 -0.32313996 -389.37525 0 847400 -389.37525 -389.37525 -0.0083827131 -0.066976948 -0.030326827 0.072155636 -389.37525 0 847500 -389.37525 -389.37525 0.002319575 0.0012875341 -0.0036482099 0.0093194008 -389.37525 0 847589 -389.37525 -389.37525 0.0063785044 0.003194117 0.0037029568 0.012238439 -389.37525 0 Loop time of 0.324732 on 1 procs for 490 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 = -389.374144996 -389.375245123 -389.375245123 Force two-norm initial, final = 0.257449 1.59992e-05 Force max component initial, final = 0.166293 1.4811e-05 Final line search alpha, max atom move = 1 1.4811e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26354 | 0.26354 | 0.26354 | 0.0 | 81.16 Neigh | 0.01421 | 0.01421 | 0.01421 | 0.0 | 4.38 Comm | 0.01147 | 0.01147 | 0.01147 | 0.0 | 3.53 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.13 Other | | 0.03497 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 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 : 847589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847589 -389.36091 -389.36091 76.212527 31.661165 96.171132 100.80528 -389.36091 0 847600 -389.36159 -389.36159 -30.527011 -21.054668 -31.593347 -38.933019 -389.36159 0 847700 -389.36174 -389.36174 -3.7514827 -4.1417547 -3.3982563 -3.714437 -389.36174 0 847800 -389.36174 -389.36174 -0.37929483 -0.31140898 -0.11739382 -0.70908169 -389.36174 0 847900 -389.36174 -389.36174 -0.53648887 -0.54719686 -0.10207395 -0.9601958 -389.36174 0 848000 -389.36174 -389.36174 -0.16333335 -0.1616291 -0.070963939 -0.257407 -389.36174 0 848100 -389.36174 -389.36174 -0.14940154 -0.10084208 -0.23227505 -0.11508749 -389.36174 0 848200 -389.36174 -389.36174 -0.0037544903 -0.012736198 0.0009551019 0.0005176253 -389.36174 0 848201 -389.36174 -389.36174 0.0013690925 0.0015081375 0.0012538081 0.0013453319 -389.36174 0 Loop time of 0.381991 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 = -389.36091383 -389.361744681 -389.361744681 Force two-norm initial, final = 0.190668 5.82917e-06 Force max component initial, final = 0.122025 1.82613e-06 Final line search alpha, max atom move = 1 1.82613e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2987 | 0.2987 | 0.2987 | 0.0 | 78.20 Neigh | 0.029948 | 0.029948 | 0.029948 | 0.0 | 7.84 Comm | 0.014169 | 0.014169 | 0.014169 | 0.0 | 3.71 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.13 Other | | 0.03857 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 848201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848201 -389.34534 -389.34534 66.480527 51.322224 62.058887 86.060468 -389.34534 0 848300 -389.34604 -389.34604 -1.296139 -1.8164699 -0.43215758 -1.6397896 -389.34604 0 848400 -389.34604 -389.34604 0.64809042 0.74346922 1.0454168 0.15538524 -389.34604 0 848500 -389.34604 -389.34604 0.00038220422 0.01601391 -0.0014934062 -0.013373891 -389.34604 0 848552 -389.34604 -389.34604 -0.00033327344 -0.0030235734 0.0015162895 0.00050746362 -389.34604 0 Loop time of 0.225226 on 1 procs for 351 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 = -389.345336541 -389.346041792 -389.346041792 Force two-norm initial, final = 0.160945 4.20324e-06 Force max component initial, final = 0.104199 3.66168e-06 Final line search alpha, max atom move = 1 3.66168e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17726 | 0.17726 | 0.17726 | 0.0 | 78.70 Neigh | 0.016304 | 0.016304 | 0.016304 | 0.0 | 7.24 Comm | 0.0082045 | 0.0082045 | 0.0082045 | 0.0 | 3.64 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.13 Other | | 0.02311 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 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 : 848552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848552 -389.35231 -389.35231 -83.848866 -21.36848 -65.085491 -165.09263 -389.35231 0 848600 -389.35265 -389.35265 34.109893 13.642724 31.268166 57.418788 -389.35265 0 848700 -389.35272 -389.35272 0.29679344 0.37974062 0.24963385 0.26100585 -389.35272 0 848800 -389.35272 -389.35272 0.30022886 0.19140314 0.51855376 0.19072968 -389.35272 0 848900 -389.35273 -389.35273 0.76421622 0.87698234 0.21203498 1.2036313 -389.35273 0 849000 -389.35273 -389.35273 0.45804954 0.23348761 0.59356649 0.54709452 -389.35273 0 849100 -389.35273 -389.35273 0.059877183 0.083302273 0.038132507 0.05819677 -389.35273 0 849200 -389.35273 -389.35273 0.063143483 0.10758964 0.12546241 -0.043621604 -389.35273 0 849300 -389.35273 -389.35273 0.020598176 -0.023179588 0.063003179 0.021970937 -389.35273 0 849376 -389.35273 -389.35273 0.00022681479 0.00031410641 0.00019292739 0.00017341056 -389.35273 0 Loop time of 0.529231 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 = -389.35231158 -389.352725748 -389.352725748 Force two-norm initial, final = 0.218762 8.26978e-07 Force max component initial, final = 0.199929 3.80259e-07 Final line search alpha, max atom move = 1 3.80259e-07 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42513 | 0.42513 | 0.42513 | 0.0 | 80.33 Neigh | 0.028242 | 0.028242 | 0.028242 | 0.0 | 5.34 Comm | 0.018925 | 0.018925 | 0.018925 | 0.0 | 3.58 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.14 Other | | 0.05606 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 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 : 849376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849376 -389.33446 -389.33446 72.936624 89.537179 41.879709 87.392984 -389.33446 0 849400 -389.33503 -389.33503 -2.5879804 -5.1355129 2.5162021 -5.1446304 -389.33503 0 849500 -389.33513 -389.33513 0.23703667 0.17351666 0.27446303 0.26313031 -389.33513 0 849600 -389.33513 -389.33513 0.29065429 0.24649619 0.37205126 0.25341544 -389.33513 0 849700 -389.33513 -389.33513 0.042818988 0.18440301 0.0099420042 -0.065888048 -389.33513 0 849800 -389.33513 -389.33513 0.093011161 0.10572256 0.13574865 0.037562276 -389.33513 0 849900 -389.33513 -389.33513 -0.00050933769 0.0092330739 -0.020105211 0.0093441243 -389.33513 0 849948 -389.33513 -389.33513 0.0047027152 0.002095912 0.0073606538 0.0046515799 -389.33513 0 Loop time of 0.367549 on 1 procs for 572 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.334463574 -389.33513215 -389.33513215 Force two-norm initial, final = 0.175416 2.07725e-05 Force max component initial, final = 0.108406 8.9143e-06 Final line search alpha, max atom move = 1 8.9143e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29368 | 0.29368 | 0.29368 | 0.0 | 79.90 Neigh | 0.021221 | 0.021221 | 0.021221 | 0.0 | 5.77 Comm | 0.013221 | 0.013221 | 0.013221 | 0.0 | 3.60 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.03 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.13 Other | | 0.03883 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 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 : 849948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849948 -389.31776 -389.31776 112.84 167.90439 55.766859 114.84876 -389.31776 0 850000 -389.31851 -389.31851 -4.878307 -8.7230032 19.924164 -25.836081 -389.31851 0 850100 -389.31862 -389.31862 0.91278461 -0.34009054 2.3086563 0.7697881 -389.31862 0 850200 -389.31862 -389.31862 1.395627 0.32525586 1.4343623 2.4272628 -389.31862 0 850300 -389.31862 -389.31862 0.17282365 -2.1543197 5.4277472 -2.7549565 -389.31862 0 850400 -389.31863 -389.31863 -0.014358218 0.30847484 -0.076389941 -0.27515955 -389.31863 0 850500 -389.31863 -389.31863 0.11157381 0.23889425 0.087030614 0.0087965475 -389.31863 0 850600 -389.31863 -389.31863 0.10748008 0.10987599 0.11034849 0.10221577 -389.31863 0 850700 -389.31863 -389.31863 0.052789276 0.058515884 0.050292629 0.049559316 -389.31863 0 850762 -389.31863 -389.31863 0.00094129433 0.0029763556 -0.000396103 0.00024363043 -389.31863 0 Loop time of 0.543351 on 1 procs for 814 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.31776139 -389.318631768 -389.318631768 Force two-norm initial, final = 0.265731 4.00165e-06 Force max component initial, final = 0.203332 3.60528e-06 Final line search alpha, max atom move = 1 3.60528e-06 Iterations, force evaluations = 814 1627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44879 | 0.44879 | 0.44879 | 0.0 | 82.60 Neigh | 0.014135 | 0.014135 | 0.014135 | 0.0 | 2.60 Comm | 0.019031 | 0.019031 | 0.019031 | 0.0 | 3.50 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.14 Other | | 0.06047 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 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 : 850762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850762 -389.30577 -389.30577 177.95244 285.34241 75.956394 172.55852 -389.30577 0 850800 -389.30705 -389.30705 57.26975 33.169893 0.72614571 137.91321 -389.30705 0 850900 -389.30737 -389.30737 0.85798184 1.0844147 0.90846097 0.5810699 -389.30737 0 851000 -389.30737 -389.30737 0.46637485 0.49317182 0.46143286 0.44451986 -389.30737 0 851100 -389.30737 -389.30737 0.011421753 0.014829836 0.039881317 -0.020445895 -389.30737 0 851159 -389.30737 -389.30737 0.018946478 0.021094575 0.018412716 0.017332143 -389.30737 0 Loop time of 0.27339 on 1 procs for 397 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 = -389.305766467 -389.307370434 -389.307370434 Force two-norm initial, final = 0.421365 4.77548e-05 Force max component initial, final = 0.345669 2.55669e-05 Final line search alpha, max atom move = 1 2.55669e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20831 | 0.20831 | 0.20831 | 0.0 | 76.19 Neigh | 0.027071 | 0.027071 | 0.027071 | 0.0 | 9.90 Comm | 0.010268 | 0.010268 | 0.010268 | 0.0 | 3.76 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.13 Other | | 0.02732 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14407 Ave neighs/atom = 124.198 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 : 851159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851159 -389.30365 -389.30365 227.86403 333.80268 102.72592 247.0635 -389.30365 0 851200 -389.30528 -389.30528 19.921737 5.3941889 -10.164976 64.535997 -389.30528 0 851300 -389.30684 -389.30684 -10.563965 -28.738125 14.657443 -17.611214 -389.30684 0 851400 -389.30685 -389.30685 -1.2010449 -2.7028727 2.6877397 -3.5880017 -389.30685 0 851500 -389.30686 -389.30686 1.6976648 2.5545181 0.96134532 1.577131 -389.30686 0 851600 -389.30686 -389.30686 0.44295354 1.4160282 -0.080687818 -0.0064797571 -389.30686 0 851700 -389.30686 -389.30686 0.11290956 0.16535274 0.24477158 -0.071395623 -389.30686 0 851800 -389.30686 -389.30686 0.19190872 0.20674794 0.18024094 0.18873728 -389.30686 0 851900 -389.30686 -389.30686 -0.0041680297 -0.043814269 0.1594814 -0.12817122 -389.30686 0 852000 -389.30686 -389.30686 0.0050553608 0.0053950831 0.0054898882 0.0042811111 -389.30686 0 852100 -389.30686 -389.30686 -0.001720266 -0.0014221813 -0.0019114948 -0.0018271219 -389.30686 0 852106 -389.30686 -389.30686 -0.0015717063 -0.0016403351 -0.001708585 -0.0013661987 -389.30686 0 Loop time of 0.603169 on 1 procs for 947 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.30364684 -389.306858425 -389.306858425 Force two-norm initial, final = 0.523825 3.61063e-06 Force max component initial, final = 0.404633 2.07444e-06 Final line search alpha, max atom move = 1 2.07444e-06 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4819 | 0.4819 | 0.4819 | 0.0 | 79.90 Neigh | 0.034627 | 0.034627 | 0.034627 | 0.0 | 5.74 Comm | 0.02193 | 0.02193 | 0.02193 | 0.0 | 3.64 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.03 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.14 Other | | 0.0637 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 108 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 : 852106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852106 -389.3111 -389.3111 125.79452 79.89502 112.23999 185.24856 -389.3111 0 852200 -389.31197 -389.31197 -23.358475 9.4873686 -41.716422 -37.84637 -389.31197 0 852300 -389.31203 -389.31203 6.4212658 3.0286646 7.9748429 8.26029 -389.31203 0 852400 -389.31203 -389.31203 0.033360543 0.0023269964 0.034726878 0.063027753 -389.31203 0 852500 -389.31203 -389.31203 0.024711986 0.025331347 0.026442792 0.022361819 -389.31203 0 852600 -389.31203 -389.31203 0.0011408843 0.0048435939 -0.0028689788 0.0014480379 -389.31203 0 852602 -389.31203 -389.31203 0.022735546 0.017898362 0.02941736 0.020890916 -389.31203 0 Loop time of 0.35437 on 1 procs for 496 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 = -389.311102638 -389.312030327 -389.312030327 Force two-norm initial, final = 0.282651 4.94043e-05 Force max component initial, final = 0.224801 3.57166e-05 Final line search alpha, max atom move = 1 3.57166e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26785 | 0.26785 | 0.26785 | 0.0 | 75.59 Neigh | 0.036177 | 0.036177 | 0.036177 | 0.0 | 10.21 Comm | 0.01347 | 0.01347 | 0.01347 | 0.0 | 3.80 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.13 Other | | 0.03632 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 852602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852602 -389.3151 -389.3151 37.880491 31.213172 56.210782 26.21752 -389.3151 0 852700 -389.31513 -389.31513 0.00021852316 -0.048699605 -0.0021612582 0.051516433 -389.31513 0 852800 -389.31513 -389.31513 -0.012378573 -0.010985666 0.030794769 -0.056944822 -389.31513 0 852900 -389.31513 -389.31513 0.019235719 0.02582443 0.036082113 -0.0041993863 -389.31513 0 853000 -389.31513 -389.31513 0.0099951369 0.0097114206 0.0088395856 0.011434405 -389.31513 0 853100 -389.31513 -389.31513 -2.4755045e-08 -1.5592249e-08 -3.0355941e-08 -2.8316946e-08 -389.31513 0 853185 -389.31513 -389.31513 4.6598984e-08 4.5778141e-08 4.3827201e-08 5.0191609e-08 -389.31513 0 Loop time of 0.362822 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 = -389.315103483 -389.315130664 -389.315130664 Force two-norm initial, final = 0.0850103 9.91954e-11 Force max component initial, final = 0.0682418 6.09365e-11 Final line search alpha, max atom move = 1 6.09365e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30659 | 0.30659 | 0.30659 | 0.0 | 84.50 Neigh | 0.0033553 | 0.0033553 | 0.0033553 | 0.0 | 0.92 Comm | 0.012366 | 0.012366 | 0.012366 | 0.0 | 3.41 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.14 Other | | 0.03992 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 853185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853185 -389.31474 -389.31474 -63.294765 -14.783414 -51.753142 -123.34774 -389.31474 0 853200 -389.31485 -389.31485 -23.942141 -16.689888 -25.182164 -29.954371 -389.31485 0 853300 -389.31493 -389.31493 -0.39165331 0.50104978 -1.5171524 -0.15885727 -389.31493 0 853400 -389.31493 -389.31493 -1.2920574 -1.0563015 -1.588806 -1.2310646 -389.31493 0 853500 -389.31493 -389.31493 0.032063632 -0.010791642 0.08983131 0.01715123 -389.31493 0 853581 -389.31493 -389.31493 -0.011286012 -0.012073473 -0.012243913 -0.0095406489 -389.31493 0 Loop time of 0.267172 on 1 procs for 396 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 = -389.314740583 -389.314926518 -389.314926518 Force two-norm initial, final = 0.164403 2.62293e-05 Force max component initial, final = 0.149759 1.48632e-05 Final line search alpha, max atom move = 1 1.48632e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21353 | 0.21353 | 0.21353 | 0.0 | 79.92 Neigh | 0.015744 | 0.015744 | 0.015744 | 0.0 | 5.89 Comm | 0.0096035 | 0.0096035 | 0.0096035 | 0.0 | 3.59 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.13 Other | | 0.02788 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 853581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853581 -389.31124 -389.31124 -121.09665 -45.304757 -118.69745 -199.28773 -389.31124 0 853600 -389.31158 -389.31158 73.078518 87.820507 82.265012 49.150035 -389.31158 0 853700 -389.31183 -389.31183 5.2391048 9.3614818 -15.632545 21.988377 -389.31183 0 853800 -389.31183 -389.31183 -0.054401502 0.22019435 -0.37876993 -0.0046289258 -389.31183 0 853900 -389.31183 -389.31183 -0.070158348 -0.16204783 0.063984063 -0.11241128 -389.31183 0 854000 -389.31183 -389.31183 -0.038085283 0.024304635 -0.032088305 -0.10647218 -389.31183 0 854100 -389.31183 -389.31183 -0.024813659 0.07545724 -0.12358328 -0.026314935 -389.31183 0 854200 -389.31183 -389.31183 -0.00094190885 -0.00075323712 -0.0021849042 0.00011241477 -389.31183 0 854300 -389.31183 -389.31183 -0.001354946 0.0090517886 0.0027359804 -0.015852607 -389.31183 0 854332 -389.31183 -389.31183 -0.0001939602 2.170387e-05 -0.0004136037 -0.00018998077 -389.31183 0 Loop time of 0.514849 on 1 procs for 751 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 = -389.311238537 -389.311830344 -389.311830344 Force two-norm initial, final = 0.289076 1.12178e-06 Force max component initial, final = 0.241923 5.01952e-07 Final line search alpha, max atom move = 1 5.01952e-07 Iterations, force evaluations = 751 1501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4179 | 0.4179 | 0.4179 | 0.0 | 81.17 Neigh | 0.024094 | 0.024094 | 0.024094 | 0.0 | 4.68 Comm | 0.017988 | 0.017988 | 0.017988 | 0.0 | 3.49 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.13 Other | | 0.05407 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 854332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854332 -389.30763 -389.30763 -220.26921 -233.62637 -128.42153 -298.75972 -389.30763 0 854400 -389.30935 -389.30935 -18.615036 -18.376228 -19.863259 -17.60562 -389.30935 0 854500 -389.30952 -389.30952 0.4906603 0.50744209 0.49428867 0.47025014 -389.30952 0 854600 -389.30952 -389.30952 0.45167582 0.11115134 0.19563521 1.0482409 -389.30952 0 854700 -389.30952 -389.30952 1.5841661 2.2908017 2.4286318 0.033064879 -389.30952 0 854800 -389.30952 -389.30952 0.10768349 0.23699694 0.30745903 -0.22140551 -389.30952 0 854900 -389.30952 -389.30952 0.10496816 0.040511326 0.0033247179 0.27106844 -389.30952 0 855000 -389.30952 -389.30952 0.066482708 0.10851471 0.19905879 -0.10812538 -389.30952 0 855100 -389.30952 -389.30952 -0.023689359 -0.02279076 -0.019049599 -0.029227718 -389.30952 0 855200 -389.30952 -389.30952 -0.0049914084 -0.004957367 -0.0059245772 -0.004092281 -389.30952 0 855300 -389.30952 -389.30952 -0.00055066126 -0.00061657413 -0.00026988103 -0.00076552861 -389.30952 0 855314 -389.30952 -389.30952 -0.0013056415 -0.0011687946 -0.0051578552 0.0024097255 -389.30952 0 Loop time of 0.675249 on 1 procs for 982 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 = -389.307631841 -389.309524451 -389.309524451 Force two-norm initial, final = 0.490103 7.1716e-06 Force max component initial, final = 0.362569 6.25449e-06 Final line search alpha, max atom move = 1 6.25449e-06 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5398 | 0.5398 | 0.5398 | 0.0 | 79.94 Neigh | 0.039819 | 0.039819 | 0.039819 | 0.0 | 5.90 Comm | 0.023964 | 0.023964 | 0.023964 | 0.0 | 3.55 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.13 Other | | 0.07059 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14382 Ave neighs/atom = 123.983 Neighbor list builds = 114 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 : 855314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855314 -389.31298 -389.31298 -276.44154 -335.04525 -114.505 -379.77436 -389.31298 0 855400 -389.31649 -389.31649 -29.260179 -64.848512 4.6568665 -27.58889 -389.31649 0 855500 -389.31679 -389.31679 -0.054191891 0.029202007 -0.072150052 -0.11962763 -389.31679 0 855600 -389.3168 -389.3168 -0.052646766 -0.1192496 0.17619387 -0.21488457 -389.3168 0 855700 -389.3168 -389.3168 0.12348335 -0.018942342 0.26216186 0.12723053 -389.3168 0 855800 -389.3168 -389.3168 0.0080541983 0.012983938 0.0039913568 0.0071872997 -389.3168 0 855900 -389.3168 -389.3168 -0.00017612065 -0.00012769468 -0.00025207818 -0.00014858908 -389.3168 0 856000 -389.3168 -389.3168 -4.0320295e-07 -1.3591633e-05 3.2522727e-05 -2.0140704e-05 -389.3168 0 856100 -389.3168 -389.3168 3.2728066e-07 2.4581412e-07 2.5499859e-07 4.8102929e-07 -389.3168 0 856193 -389.3168 -389.3168 3.0534218e-09 -3.6998865e-09 1.0768139e-08 2.0920124e-09 -389.3168 0 Loop time of 0.588778 on 1 procs for 879 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.312977553 -389.316795211 -389.316795211 Force two-norm initial, final = 0.635667 1.82023e-11 Force max component initial, final = 0.460597 1.30433e-11 Final line search alpha, max atom move = 1 1.30433e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48578 | 0.48578 | 0.48578 | 0.0 | 82.51 Neigh | 0.017867 | 0.017867 | 0.017867 | 0.0 | 3.03 Comm | 0.020144 | 0.020144 | 0.020144 | 0.0 | 3.42 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.13 Other | | 0.06407 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14434 ave 14434 max 14434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14434 Ave neighs/atom = 124.431 Neighbor list builds = 44 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 : 856193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856193 -389.32946 -389.32946 -215.5333 -211.36117 -90.474055 -344.76467 -389.32946 0 856200 -389.33048 -389.33048 7.6376634 12.489452 42.04459 -31.621052 -389.33048 0 856300 -389.33205 -389.33205 -8.0290354 -8.6842822 -5.8325358 -9.5702883 -389.33205 0 856400 -389.33209 -389.33209 -0.44812738 -0.35123954 -0.39380307 -0.59933954 -389.33209 0 856500 -389.33209 -389.33209 0.029621199 -0.064027987 0.20573493 -0.052843343 -389.33209 0 856600 -389.33209 -389.33209 0.0048121175 -0.012393004 -0.0029677776 0.029797134 -389.33209 0 856646 -389.33209 -389.33209 0.0012985761 0.0010839267 0.001493686 0.0013181155 -389.33209 0 Loop time of 0.296521 on 1 procs for 453 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 = -389.329456933 -389.332086632 -389.332086632 Force two-norm initial, final = 0.509439 3.56507e-06 Force max component initial, final = 0.417753 1.8084e-06 Final line search alpha, max atom move = 1 1.8084e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2236 | 0.2236 | 0.2236 | 0.0 | 75.41 Neigh | 0.033439 | 0.033439 | 0.033439 | 0.0 | 11.28 Comm | 0.011167 | 0.011167 | 0.011167 | 0.0 | 3.77 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.03 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.13 Other | | 0.02786 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 Neighbor list builds = 104 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 : 856646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856646 -389.3479 -389.3479 -165.90579 -117.64946 -69.884727 -310.18317 -389.3479 0 856700 -389.34952 -389.34952 -3.1621774 -7.0817788 -13.408802 11.004049 -389.34952 0 856800 -389.34974 -389.34974 55.070214 67.492543 81.5554 16.162698 -389.34974 0 856900 -389.34975 -389.34975 0.027090857 -0.0056760449 0.37004798 -0.28309937 -389.34975 0 857000 -389.34975 -389.34975 -0.28858865 0.40451875 -0.9095629 -0.36072179 -389.34975 0 857100 -389.34975 -389.34975 0.00058453549 0.068399606 -0.028247472 -0.038398528 -389.34975 0 857200 -389.34975 -389.34975 0.00048719511 -0.0048991236 0.0033487109 0.0030119981 -389.34975 0 857278 -389.34975 -389.34975 0.00077951903 0.00055078936 0.001216464 0.00057130374 -389.34975 0 Loop time of 0.463667 on 1 procs for 632 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 = -389.347900831 -389.349752284 -389.349752284 Force two-norm initial, final = 0.419516 2.10499e-06 Force max component initial, final = 0.375617 1.47229e-06 Final line search alpha, max atom move = 1 1.47229e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3548 | 0.3548 | 0.3548 | 0.0 | 76.52 Neigh | 0.044019 | 0.044019 | 0.044019 | 0.0 | 9.49 Comm | 0.017239 | 0.017239 | 0.017239 | 0.0 | 3.72 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.03 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.13 Other | | 0.0469 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 Neighbor list builds = 116 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 : 857278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857278 -389.36459 -389.36459 -146.0999 -73.57152 -55.308644 -309.41954 -389.36459 0 857300 -389.36585 -389.36585 95.607168 92.397548 155.83827 38.58569 -389.36585 0 857400 -389.36629 -389.36629 -1.3155768 0.89724128 11.609427 -16.453399 -389.36629 0 857500 -389.36632 -389.36632 -0.16663272 -0.18084334 -0.12997516 -0.18907966 -389.36632 0 857600 -389.36632 -389.36632 -0.0094270094 -0.0071686266 0.098086329 -0.11919873 -389.36632 0 857700 -389.36632 -389.36632 -0.049284354 -0.06027383 0.14657733 -0.23415656 -389.36632 0 857800 -389.36632 -389.36632 -0.0030467735 -0.0032375159 -0.0030246061 -0.0028781985 -389.36632 0 857824 -389.36632 -389.36632 0.0016404393 0.0017390875 0.0015377991 0.0016444312 -389.36632 0 Loop time of 0.389439 on 1 procs for 546 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 = -389.36459042 -389.36631549 -389.36631549 Force two-norm initial, final = 0.401097 3.4721e-06 Force max component initial, final = 0.374537 2.10411e-06 Final line search alpha, max atom move = 1 2.10411e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28858 | 0.28858 | 0.28858 | 0.0 | 74.10 Neigh | 0.041024 | 0.041024 | 0.041024 | 0.0 | 10.53 Comm | 0.021691 | 0.021691 | 0.021691 | 0.0 | 5.57 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.03 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.13 Other | | 0.03753 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 857824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857824 -389.37785 -389.37785 -144.56204 -58.037493 -60.362379 -315.28625 -389.37785 0 857900 -389.37957 -389.37957 -2.0453838 -2.4969093 -2.7798814 -0.85936074 -389.37957 0 858000 -389.37965 -389.37965 1.0552958 1.0727253 1.0861522 1.0070098 -389.37965 0 858100 -389.37966 -389.37966 0.017332502 0.083200849 -0.078771325 0.047567983 -389.37966 0 858200 -389.37966 -389.37966 -0.15217117 -0.1675989 -0.10971698 -0.17919764 -389.37966 0 858300 -389.37966 -389.37966 -0.00018598118 -0.00092358129 0.00050057405 -0.0001349363 -389.37966 0 858337 -389.37966 -389.37966 0.0029794145 0.002982847 0.0038259964 0.0021294001 -389.37966 0 Loop time of 0.346405 on 1 procs for 513 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 = -389.377845475 -389.379655266 -389.379655266 Force two-norm initial, final = 0.406305 6.42266e-06 Force max component initial, final = 0.381511 4.6279e-06 Final line search alpha, max atom move = 1 4.6279e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26044 | 0.26044 | 0.26044 | 0.0 | 75.18 Neigh | 0.038777 | 0.038777 | 0.038777 | 0.0 | 11.19 Comm | 0.014028 | 0.014028 | 0.014028 | 0.0 | 4.05 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.03 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.12 Other | | 0.03265 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 858337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858337 -389.38763 -389.38763 -211.22018 -142.64589 -129.40433 -361.6103 -389.38763 0 858400 -389.39015 -389.39015 -4.2764188 -67.836745 49.724996 5.2824927 -389.39015 0 858500 -389.3903 -389.3903 -1.1679561 -2.0709547 -1.4072746 -0.025639138 -389.3903 0 858600 -389.3903 -389.3903 -1.6568434 -1.7960452 -1.9039421 -1.2705429 -389.3903 0 858700 -389.39031 -389.39031 0.23703849 -0.97426323 -1.8668447 3.5522234 -389.39031 0 858800 -389.39031 -389.39031 0.0067000159 -0.051182125 0.03655644 0.034725733 -389.39031 0 858900 -389.39031 -389.39031 0.014801184 0.0051832045 0.01462284 0.024597508 -389.39031 0 859000 -389.39031 -389.39031 6.6036502e-05 1.5309568e-05 2.8287789e-05 0.00015451215 -389.39031 0 859100 -389.39031 -389.39031 -1.3668891e-06 -2.3180914e-05 4.2099192e-05 -2.3018945e-05 -389.39031 0 859171 -389.39031 -389.39031 1.193844e-08 -9.7776734e-11 2.7400327e-08 8.5127697e-09 -389.39031 0 Loop time of 0.600766 on 1 procs for 834 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.387634092 -389.390306249 -389.390306249 Force two-norm initial, final = 0.508741 5.0815e-11 Force max component initial, final = 0.437425 3.31288e-11 Final line search alpha, max atom move = 1 3.31288e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47795 | 0.47795 | 0.47795 | 0.0 | 79.56 Neigh | 0.037713 | 0.037713 | 0.037713 | 0.0 | 6.28 Comm | 0.021456 | 0.021456 | 0.021456 | 0.0 | 3.57 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.13 Other | | 0.06269 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 859171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859171 -389.40112 -389.40112 -368.96631 -293.92529 -206.00978 -606.96387 -389.40112 0 859200 -389.40705 -389.40705 -31.013385 -24.948968 -10.686737 -57.40445 -389.40705 0 859300 -389.40901 -389.40901 3.2818155 3.2495483 6.186772 0.40912632 -389.40901 0 859400 -389.40913 -389.40913 0.13115753 -0.78050278 1.8800804 -0.70610507 -389.40913 0 859500 -389.40914 -389.40914 -0.34166273 -0.34650877 -0.36808456 -0.31039486 -389.40914 0 859600 -389.40914 -389.40914 0.00039852259 0.0004435223 0.0078181126 -0.0070660672 -389.40914 0 859700 -389.40914 -389.40914 6.3847035e-06 6.1411488e-05 -1.8852014e-05 -2.3405364e-05 -389.40914 0 859757 -389.40914 -389.40914 -1.4507947e-06 -2.1192826e-06 2.1616766e-06 -4.3947781e-06 -389.40914 0 Loop time of 0.430642 on 1 procs for 586 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 = -389.401123947 -389.409136751 -389.409136751 Force two-norm initial, final = 0.866494 1.0239e-08 Force max component initial, final = 0.733866 5.31542e-09 Final line search alpha, max atom move = 1 5.31542e-09 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31614 | 0.31614 | 0.31614 | 0.0 | 73.41 Neigh | 0.056467 | 0.056467 | 0.056467 | 0.0 | 13.11 Comm | 0.016518 | 0.016518 | 0.016518 | 0.0 | 3.84 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.13 Other | | 0.04087 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14563 ave 14563 max 14563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14563 Ave neighs/atom = 125.543 Neighbor list builds = 162 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 : 859757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859757 -389.4357 -389.4357 -410.68236 -263.25456 -191.5461 -777.24642 -389.4357 0 859800 -389.44385 -389.44385 56.549047 45.694616 75.103266 48.849259 -389.44385 0 859900 -389.44506 -389.44506 -1.0491595 -1.4551648 -2.410417 0.71810322 -389.44506 0 860000 -389.44508 -389.44508 -0.61740491 -0.98407289 2.949161 -3.8173029 -389.44508 0 860100 -389.44508 -389.44508 -0.17045216 -0.16250832 -0.060092943 -0.28875522 -389.44508 0 860200 -389.44508 -389.44508 -0.22709613 -0.25753924 -0.042204816 -0.38154433 -389.44508 0 860300 -389.44508 -389.44508 -0.051045445 -0.018478533 -0.055861271 -0.078796532 -389.44508 0 860400 -389.44508 -389.44508 -0.011673971 -0.036028319 -0.01419722 0.015203625 -389.44508 0 860427 -389.44508 -389.44508 0.026980259 0.026054266 0.015673345 0.039213168 -389.44508 0 Loop time of 0.452055 on 1 procs for 670 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435699112 -389.44507881 -389.44507881 Force two-norm initial, final = 1.03354 6.20846e-05 Force max component initial, final = 0.93876 4.73806e-05 Final line search alpha, max atom move = 1 4.73806e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34952 | 0.34952 | 0.34952 | 0.0 | 77.32 Neigh | 0.041708 | 0.041708 | 0.041708 | 0.0 | 9.23 Comm | 0.016454 | 0.016454 | 0.016454 | 0.0 | 3.64 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.03 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.12 Other | | 0.04372 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14615 ave 14615 max 14615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14615 Ave neighs/atom = 125.991 Neighbor list builds = 122 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 : 860427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860427 -389.48204 -389.48204 -375.46011 -246.65967 -199.25655 -680.46411 -389.48204 0 860500 -389.48818 -389.48818 37.148772 44.279394 18.465449 48.701471 -389.48818 0 860600 -389.48839 -389.48839 -0.46504579 -1.4591741 0.23025052 -0.16621381 -389.48839 0 860700 -389.48839 -389.48839 0.082438882 0.33254171 0.16085455 -0.24607961 -389.48839 0 860800 -389.48839 -389.48839 1.607844 3.041995 2.0553399 -0.27380298 -389.48839 0 860900 -389.48839 -389.48839 -0.0094972315 -0.010303144 -0.063340683 0.045152132 -389.48839 0 861000 -389.48839 -389.48839 -0.00923107 -0.047156113 0.014312302 0.0051506004 -389.48839 0 861100 -389.48839 -389.48839 -0.0019522036 -0.0012812416 -0.00025967273 -0.0043156965 -389.48839 0 861200 -389.48839 -389.48839 1.068086e-05 1.0883118e-05 1.0439247e-05 1.0720216e-05 -389.48839 0 861271 -389.48839 -389.48839 1.7818926e-07 2.1265217e-07 1.5509639e-07 1.6681923e-07 -389.48839 0 Loop time of 0.56443 on 1 procs for 844 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.482035043 -389.488388951 -389.488388951 Force two-norm initial, final = 0.923029 3.77315e-10 Force max component initial, final = 0.821095 2.56393e-10 Final line search alpha, max atom move = 1 2.56393e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4612 | 0.4612 | 0.4612 | 0.0 | 81.71 Neigh | 0.024311 | 0.024311 | 0.024311 | 0.0 | 4.31 Comm | 0.019307 | 0.019307 | 0.019307 | 0.0 | 3.42 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.03 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.13 Other | | 0.05871 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 861271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861271 -389.52802 -389.52802 -343.08933 -257.84736 -208.64684 -562.77378 -389.52802 0 861300 -389.53178 -389.53178 -28.234118 -21.588243 -38.053484 -25.060627 -389.53178 0 861400 -389.53226 -389.53226 4.5836703 4.579308 5.0119767 4.1597262 -389.53226 0 861500 -389.53228 -389.53228 1.3760671 1.9148597 0.55865923 1.6546822 -389.53228 0 861600 -389.53228 -389.53228 0.062092725 0.012224126 0.12563016 0.048423887 -389.53228 0 861700 -389.53228 -389.53228 0.019848884 0.011731752 0.045473689 0.002341211 -389.53228 0 861800 -389.53228 -389.53228 -0.0016183207 -0.00038909918 -0.00212836 -0.0023375031 -389.53228 0 861810 -389.53228 -389.53228 2.9176924e-05 -0.0010250328 0.00044001174 0.00067255182 -389.53228 0 Loop time of 0.397113 on 1 procs for 539 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 = -389.528016005 -389.532280977 -389.532280977 Force two-norm initial, final = 0.803978 1.57213e-06 Force max component initial, final = 0.67861 1.23529e-06 Final line search alpha, max atom move = 1 1.23529e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29506 | 0.29506 | 0.29506 | 0.0 | 74.30 Neigh | 0.048483 | 0.048483 | 0.048483 | 0.0 | 12.21 Comm | 0.01517 | 0.01517 | 0.01517 | 0.0 | 3.82 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.12 Other | | 0.03782 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 143 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 : 861810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861810 -389.56671 -389.56671 -245.86811 -190.51116 -149.02172 -398.07146 -389.56671 0 861900 -389.56879 -389.56879 -6.468669 -13.12286 0.50343952 -6.7865871 -389.56879 0 862000 -389.5688 -389.5688 -0.10793592 -0.0088885425 -0.42179273 0.10687352 -389.5688 0 862100 -389.5688 -389.5688 -0.082850024 0.024532412 -0.15808958 -0.11499291 -389.5688 0 862200 -389.5688 -389.5688 -0.0061629533 0.001859579 0.03590071 -0.056249149 -389.5688 0 862300 -389.5688 -389.5688 -0.0015462672 0.010721347 -0.014853361 -0.00050678719 -389.5688 0 862400 -389.5688 -389.5688 0.025795096 0.0034733368 0.034871708 0.039040245 -389.5688 0 862417 -389.5688 -389.5688 -0.00041328705 -0.011285908 0.0048101684 0.0052358789 -389.5688 0 Loop time of 0.38774 on 1 procs for 607 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.566711392 -389.568801814 -389.568801814 Force two-norm initial, final = 0.573859 2.75147e-05 Force max component initial, final = 0.479744 1.35964e-05 Final line search alpha, max atom move = 1 1.35964e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30887 | 0.30887 | 0.30887 | 0.0 | 79.66 Neigh | 0.026811 | 0.026811 | 0.026811 | 0.0 | 6.91 Comm | 0.013652 | 0.013652 | 0.013652 | 0.0 | 3.52 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.03 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.11 Other | | 0.03788 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 862417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862417 -389.59068 -389.59068 -143.73635 -125.76312 -83.40637 -222.03956 -389.59068 0 862500 -389.5913 -389.5913 -2.893697 -8.7408112 0.29478306 -0.23506296 -389.5913 0 862600 -389.5913 -389.5913 -0.016421698 0.041780154 0.22339025 -0.3144355 -389.5913 0 862700 -389.5913 -389.5913 0.35232647 0.50911429 0.16859729 0.37926783 -389.5913 0 862800 -389.5913 -389.5913 -0.10022462 -0.44800706 0.10348836 0.043844823 -389.5913 0 862900 -389.5913 -389.5913 -0.0065431628 -0.0069779682 -0.0062973442 -0.0063541762 -389.5913 0 862912 -389.5913 -389.5913 -0.031052388 -0.036071649 -0.025735925 -0.031349591 -389.5913 0 Loop time of 0.323155 on 1 procs for 495 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 = -389.590676234 -389.591304384 -389.591304384 Force two-norm initial, final = 0.330321 6.54341e-05 Force max component initial, final = 0.2675 4.34492e-05 Final line search alpha, max atom move = 1 4.34492e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26163 | 0.26163 | 0.26163 | 0.0 | 80.96 Neigh | 0.016339 | 0.016339 | 0.016339 | 0.0 | 5.06 Comm | 0.011339 | 0.011339 | 0.011339 | 0.0 | 3.51 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.14 Other | | 0.03331 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 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 : 862912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862912 -389.59695 -389.59695 -52.789238 -73.566261 -30.560535 -54.240917 -389.59695 0 863000 -389.59698 -389.59698 -0.84062852 0.61787428 -1.9588816 -1.1808782 -389.59698 0 863100 -389.59698 -389.59698 -2.3527845e-05 -0.00034926039 0.00096374857 -0.00068507171 -389.59698 0 863115 -389.59698 -389.59698 -0.00047975071 -0.00057285965 -0.00053494288 -0.00033144962 -389.59698 0 Loop time of 0.140875 on 1 procs for 203 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 = -389.596951506 -389.596984799 -389.596984799 Force two-norm initial, final = 0.117003 1.59043e-06 Force max component initial, final = 0.0886107 6.90001e-07 Final line search alpha, max atom move = 1 6.90001e-07 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1176 | 0.1176 | 0.1176 | 0.0 | 83.48 Neigh | 0.0025024 | 0.0025024 | 0.0025024 | 0.0 | 1.78 Comm | 0.0048125 | 0.0048125 | 0.0048125 | 0.0 | 3.42 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.04 Modify | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.14 Other | | 0.01571 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 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 : 863115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863115 -389.58661 -389.58661 26.796498 -20.902848 8.7682136 92.524129 -389.58661 0 863200 -389.58674 -389.58674 -0.19777284 -1.2090622 0.13712083 0.47862281 -389.58674 0 863300 -389.58674 -389.58674 0.098375614 -0.68999809 0.94279619 0.042328748 -389.58674 0 863400 -389.58674 -389.58674 -0.023349834 -0.078676511 -0.033752174 0.042379184 -389.58674 0 863500 -389.58674 -389.58674 0.0052254928 0.015159168 -0.0019043849 0.0024216955 -389.58674 0 863600 -389.58674 -389.58674 -3.1162292e-06 -8.2873261e-05 -1.5392725e-05 8.8917298e-05 -389.58674 0 863661 -389.58674 -389.58674 1.3411448e-06 -6.1998554e-06 7.8442151e-06 2.3790748e-06 -389.58674 0 Loop time of 0.362665 on 1 procs for 546 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 = -389.586614135 -389.586737419 -389.586737419 Force two-norm initial, final = 0.119028 1.23994e-08 Force max component initial, final = 0.111438 9.44821e-09 Final line search alpha, max atom move = 1 9.44821e-09 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29928 | 0.29928 | 0.29928 | 0.0 | 82.52 Neigh | 0.01093 | 0.01093 | 0.01093 | 0.0 | 3.01 Comm | 0.012283 | 0.012283 | 0.012283 | 0.0 | 3.39 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.09 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.14 Other | | 0.03936 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 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 : 863661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863661 -389.56355 -389.56355 98.747623 47.839141 37.260698 211.14303 -389.56355 0 863700 -389.56408 -389.56408 -8.0966179 -6.7266308 -9.3925742 -8.1706486 -389.56408 0 863800 -389.56413 -389.56413 -0.58364996 -1.4393556 2.0514345 -2.3630288 -389.56413 0 863900 -389.56413 -389.56413 0.060159122 -0.8563941 0.64255481 0.39431666 -389.56413 0 864000 -389.56413 -389.56413 -0.20611707 -0.21169639 0.053350385 -0.4600052 -389.56413 0 864100 -389.56413 -389.56413 -0.053800244 -0.010279815 -0.12009309 -0.031027831 -389.56413 0 864200 -389.56413 -389.56413 -0.0046612241 0.020039595 -0.045320895 0.011297628 -389.56413 0 864300 -389.56413 -389.56413 0.016681904 0.035050295 0.00077308976 0.014222327 -389.56413 0 864400 -389.56413 -389.56413 0.0033146178 0.0025603461 0.0033807694 0.004002738 -389.56413 0 864457 -389.56413 -389.56413 -8.1281864e-05 0.00023455139 8.5984537e-07 -0.00047925682 -389.56413 0 Loop time of 0.490424 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 = -389.563550542 -389.56412728 -389.56412728 Force two-norm initial, final = 0.273166 2.80863e-06 Force max component initial, final = 0.254314 5.80526e-07 Final line search alpha, max atom move = 1 5.80526e-07 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40844 | 0.40844 | 0.40844 | 0.0 | 83.28 Neigh | 0.012494 | 0.012494 | 0.012494 | 0.0 | 2.55 Comm | 0.016593 | 0.016593 | 0.016593 | 0.0 | 3.38 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.13 Other | | 0.05213 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 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 : 864457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864457 -389.5333 -389.5333 170.61472 151.04827 58.578055 302.21783 -389.5333 0 864500 -389.53439 -389.53439 -9.7955871 1.0865898 -19.554335 -10.919016 -389.53439 0 864600 -389.53445 -389.53445 0.021064751 -0.14123721 0.06585577 0.13857569 -389.53445 0 864700 -389.53445 -389.53445 -0.0019361059 0.00054136636 -0.0014899493 -0.0048597348 -389.53445 0 864800 -389.53445 -389.53445 -0.00076916785 -0.001481589 0.0040207357 -0.0048466502 -389.53445 0 864825 -389.53445 -389.53445 -0.00036955332 -0.00037094815 -0.00037999675 -0.00035771507 -389.53445 0 Loop time of 0.241573 on 1 procs for 368 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 = -389.533301113 -389.534450038 -389.534450038 Force two-norm initial, final = 0.423586 8.96705e-07 Force max component initial, final = 0.36406 4.57926e-07 Final line search alpha, max atom move = 1 4.57926e-07 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19876 | 0.19876 | 0.19876 | 0.0 | 82.28 Neigh | 0.0089357 | 0.0089357 | 0.0089357 | 0.0 | 3.70 Comm | 0.0083001 | 0.0083001 | 0.0083001 | 0.0 | 3.44 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.13 Other | | 0.02518 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 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 : 864825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864825 -389.50258 -389.50258 252.30055 305.76195 76.522537 374.61716 -389.50258 0 864900 -389.50431 -389.50431 -4.4885328 -5.1505466 -3.9068132 -4.4082387 -389.50431 0 865000 -389.50437 -389.50437 1.098295 1.2206102 0.62041089 1.4538638 -389.50437 0 865100 -389.50437 -389.50437 0.96162493 1.2405698 0.94338836 0.70091663 -389.50437 0 865200 -389.50437 -389.50437 0.35602121 0.31982685 0.30164975 0.44658702 -389.50437 0 865300 -389.50437 -389.50437 0.0023121954 0.0037778663 0.0041835893 -0.0010248695 -389.50437 0 865400 -389.50437 -389.50437 0.0082670167 0.0074668919 0.0099032115 0.0074309467 -389.50437 0 865416 -389.50437 -389.50437 0.010029945 0.016177128 0.0089940161 0.004918692 -389.50437 0 Loop time of 0.376546 on 1 procs for 591 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.502575255 -389.504366049 -389.504366049 Force two-norm initial, final = 0.600399 2.35383e-05 Force max component initial, final = 0.451384 1.9494e-05 Final line search alpha, max atom move = 1 1.9494e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30824 | 0.30824 | 0.30824 | 0.0 | 81.86 Neigh | 0.016369 | 0.016369 | 0.016369 | 0.0 | 4.35 Comm | 0.012763 | 0.012763 | 0.012763 | 0.0 | 3.39 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.14 Other | | 0.03853 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 865416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865416 -389.47884 -389.47884 329.81766 472.00901 87.740856 429.70311 -389.47884 0 865500 -389.48121 -389.48121 1.3110917 6.0492762 0.94948411 -3.0654853 -389.48121 0 865600 -389.48126 -389.48126 1.1305424 -4.7667345 6.3058345 1.8525272 -389.48126 0 865700 -389.48126 -389.48126 0.56509362 0.93150368 0.84129076 -0.077513585 -389.48126 0 865800 -389.48126 -389.48126 -0.036585005 -0.019132639 -0.02662973 -0.063992646 -389.48126 0 865900 -389.48126 -389.48126 0.032793446 0.0076103167 -0.0099392293 0.10070925 -389.48126 0 866000 -389.48126 -389.48126 0.02704709 0.035182053 0.021039728 0.024919489 -389.48126 0 866100 -389.48126 -389.48126 0.016444215 0.045128372 0.033358388 -0.029154113 -389.48126 0 866200 -389.48126 -389.48126 -0.0041268439 -0.0033281183 -0.0038430583 -0.005209355 -389.48126 0 866211 -389.48126 -389.48126 7.247104e-05 0.00034496225 -3.7685195e-05 -8.9863935e-05 -389.48126 0 Loop time of 0.532071 on 1 procs for 795 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 = -389.478836316 -389.481257087 -389.481257087 Force two-norm initial, final = 0.785939 6.29176e-07 Force max component initial, final = 0.568949 4.15823e-07 Final line search alpha, max atom move = 1 4.15823e-07 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4196 | 0.4196 | 0.4196 | 0.0 | 78.86 Neigh | 0.030805 | 0.030805 | 0.030805 | 0.0 | 5.79 Comm | 0.018247 | 0.018247 | 0.018247 | 0.0 | 3.43 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.03 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.13 Other | | 0.06255 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 866211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866211 -389.46606 -389.46606 305.5187 424.87553 68.091747 423.58881 -389.46606 0 866300 -389.46819 -389.46819 8.5769042 8.2400038 9.2526176 8.2380913 -389.46819 0 866400 -389.46826 -389.46826 -0.18871661 -0.27887958 0.3201117 -0.60738196 -389.46826 0 866500 -389.46826 -389.46826 -0.15077749 -0.22294449 -0.30299518 0.073607207 -389.46826 0 866600 -389.46826 -389.46826 0.038357138 0.035109308 0.032874155 0.047087951 -389.46826 0 866630 -389.46826 -389.46826 5.0798027e-05 0.00047154737 -0.0002833675 -3.5785789e-05 -389.46826 0 Loop time of 0.290587 on 1 procs for 419 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 = -389.466059081 -389.468260333 -389.468260333 Force two-norm initial, final = 0.735507 7.47141e-07 Force max component initial, final = 0.512402 5.68755e-07 Final line search alpha, max atom move = 1 5.68755e-07 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22848 | 0.22848 | 0.22848 | 0.0 | 78.63 Neigh | 0.022364 | 0.022364 | 0.022364 | 0.0 | 7.70 Comm | 0.01024 | 0.01024 | 0.01024 | 0.0 | 3.52 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.13 Other | | 0.02905 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14571 ave 14571 max 14571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14571 Ave neighs/atom = 125.612 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 : 866630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866630 -389.45975 -389.45975 232.80251 251.9217 48.226658 398.25918 -389.45975 0 866700 -389.4614 -389.4614 4.8170225 13.70428 -7.9226121 8.6693995 -389.4614 0 866800 -389.46152 -389.46152 -5.7185774 -6.1139192 -7.9625775 -3.0792355 -389.46152 0 866900 -389.46152 -389.46152 0.96368213 0.23940906 2.2123589 0.43927839 -389.46152 0 867000 -389.46152 -389.46152 -0.061695694 0.087448982 -0.14994297 -0.1225931 -389.46152 0 867100 -389.46152 -389.46152 0.21902053 0.30702217 0.20549701 0.1445424 -389.46152 0 867200 -389.46152 -389.46152 0.014475697 0.011458863 0.016432976 0.015535252 -389.46152 0 867300 -389.46152 -389.46152 0.008280484 0.011378279 0.0044611475 0.0090020251 -389.46152 0 867384 -389.46152 -389.46152 -1.2970288e-05 1.8213624e-05 -0.00018484991 0.00012772542 -389.46152 0 Loop time of 0.488997 on 1 procs for 754 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 = -389.459751813 -389.461519723 -389.461519723 Force two-norm initial, final = 0.576718 3.00912e-07 Force max component initial, final = 0.480547 2.23207e-07 Final line search alpha, max atom move = 1 2.23207e-07 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40381 | 0.40381 | 0.40381 | 0.0 | 82.58 Neigh | 0.015773 | 0.015773 | 0.015773 | 0.0 | 3.23 Comm | 0.016944 | 0.016944 | 0.016944 | 0.0 | 3.47 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.03 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.14 Other | | 0.05168 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14595 ave 14595 max 14595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14595 Ave neighs/atom = 125.819 Neighbor list builds = 45 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 : 867384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867384 -389.45395 -389.45395 151.50836 34.401966 38.45837 381.66475 -389.45395 0 867400 -389.45482 -389.45482 28.859085 31.012145 31.322824 24.242286 -389.45482 0 867500 -389.45553 -389.45553 9.2050141 9.018501 17.38088 1.2156611 -389.45553 0 867600 -389.45558 -389.45558 0.0039712449 -0.33487059 -0.58519796 0.93198228 -389.45558 0 867700 -389.45558 -389.45558 -0.053222096 0.10523379 -0.25055441 -0.014345676 -389.45558 0 867800 -389.45558 -389.45558 -5.4127662e-05 0.00039696726 -0.00017173158 -0.00038761867 -389.45558 0 867900 -389.45558 -389.45558 -1.5825447e-07 -5.7036985e-06 4.3421301e-06 8.8680494e-07 -389.45558 0 867961 -389.45558 -389.45558 -7.9239716e-09 1.3221884e-09 3.0267481e-08 -5.5361585e-08 -389.45558 0 Loop time of 0.392494 on 1 procs for 577 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 = -389.453946481 -389.455578461 -389.455578461 Force two-norm initial, final = 0.467991 8.28577e-11 Force max component initial, final = 0.460729 6.68024e-11 Final line search alpha, max atom move = 1 6.68024e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30982 | 0.30982 | 0.30982 | 0.0 | 78.94 Neigh | 0.027746 | 0.027746 | 0.027746 | 0.0 | 7.07 Comm | 0.014167 | 0.014167 | 0.014167 | 0.0 | 3.61 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.14 Other | | 0.0401 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14583 ave 14583 max 14583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14583 Ave neighs/atom = 125.716 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 : 867961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867961 -389.44733 -389.44733 167.83761 37.06586 42.24888 424.19808 -389.44733 0 868000 -389.44884 -389.44884 46.653922 45.324429 46.268855 48.368482 -389.44884 0 868100 -389.44965 -389.44965 -12.437654 -8.2794146 -10.633283 -18.400264 -389.44965 0 868200 -389.44966 -389.44966 -0.071904074 -0.062236475 -0.30266971 0.14919397 -389.44966 0 868300 -389.44966 -389.44966 0.12901596 -0.068839562 0.19445172 0.26143573 -389.44966 0 868400 -389.44967 -389.44967 0.0015279445 0.0042311961 1.7119362e-05 0.00033551806 -389.44967 0 868480 -389.44967 -389.44967 -0.00087900037 -0.0011425985 -0.00079024333 -0.00070415932 -389.44967 0 Loop time of 0.350938 on 1 procs for 519 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 = -389.447329553 -389.449665231 -389.449665231 Force two-norm initial, final = 0.519432 2.07884e-06 Force max component initial, final = 0.512281 1.38096e-06 Final line search alpha, max atom move = 1 1.38096e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27502 | 0.27502 | 0.27502 | 0.0 | 78.37 Neigh | 0.027216 | 0.027216 | 0.027216 | 0.0 | 7.76 Comm | 0.012794 | 0.012794 | 0.012794 | 0.0 | 3.65 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.13 Other | | 0.03538 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14545 ave 14545 max 14545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14545 Ave neighs/atom = 125.388 Neighbor list builds = 84 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 : 868480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868480 -389.44241 -389.44241 153.09742 45.33805 36.609739 377.34446 -389.44241 0 868500 -389.44329 -389.44329 30.049081 7.0685326 1.3374509 81.741259 -389.44329 0 868600 -389.44387 -389.44387 -4.4131469 -4.9087219 -4.2154081 -4.1153107 -389.44387 0 868700 -389.44397 -389.44397 -0.73877948 -1.2675061 -0.68914194 -0.25969042 -389.44397 0 868800 -389.44397 -389.44397 -0.68663823 -0.8875083 -0.4694007 -0.7030057 -389.44397 0 868900 -389.44397 -389.44397 -0.51084737 -0.63125424 -0.3593915 -0.54189638 -389.44397 0 869000 -389.44397 -389.44397 -0.3072334 -0.49301073 -0.54489933 0.11620986 -389.44397 0 869100 -389.44397 -389.44397 -0.38515046 -0.23272864 -0.59658502 -0.32613773 -389.44397 0 869200 -389.44397 -389.44397 0.0059042553 0.091626234 0.17531205 -0.24922552 -389.44397 0 869300 -389.44397 -389.44397 0.0033816042 0.0034246555 0.0032044786 0.0035156786 -389.44397 0 869314 -389.44397 -389.44397 -0.00017622359 2.6942072e-05 0.0010512452 -0.0016068581 -389.44397 0 Loop time of 0.549597 on 1 procs for 834 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 = -389.442413803 -389.443968683 -389.443968683 Force two-norm initial, final = 0.463422 2.94955e-06 Force max component initial, final = 0.455951 1.9408e-06 Final line search alpha, max atom move = 1 1.9408e-06 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44186 | 0.44186 | 0.44186 | 0.0 | 80.40 Neigh | 0.029697 | 0.029697 | 0.029697 | 0.0 | 5.40 Comm | 0.019604 | 0.019604 | 0.019604 | 0.0 | 3.57 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.03 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.13 Other | | 0.05753 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 Neighbor list builds = 80 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 : 869314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869314 -389.43564 -389.43564 63.529185 -50.917079 20.338997 221.16564 -389.43564 0 869400 -389.43604 -389.43604 1.2764953 0.050086898 2.663053 1.1163459 -389.43604 0 869500 -389.43606 -389.43606 -0.6682837 -0.58855215 -0.70569242 -0.71060653 -389.43606 0 869600 -389.43606 -389.43606 -0.009179408 -0.015525546 0.001790137 -0.013802816 -389.43606 0 869697 -389.43606 -389.43606 8.4241041e-06 2.8021396e-05 -1.9297487e-05 1.6548404e-05 -389.43606 0 Loop time of 0.256369 on 1 procs for 383 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435636955 -389.436060206 -389.436060206 Force two-norm initial, final = 0.276573 8.48216e-07 Force max component initial, final = 0.267351 1.60564e-07 Final line search alpha, max atom move = 1 1.60564e-07 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19845 | 0.19845 | 0.19845 | 0.0 | 77.41 Neigh | 0.02264 | 0.02264 | 0.02264 | 0.0 | 8.83 Comm | 0.0094149 | 0.0094149 | 0.0094149 | 0.0 | 3.67 Output | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.02 Modify | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.13 Other | | 0.02548 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14521 ave 14521 max 14521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14521 Ave neighs/atom = 125.181 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 : 869697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869697 -389.42861 -389.42861 -56.177584 -259.89107 8.7791553 82.579165 -389.42861 0 869700 -389.42869 -389.42869 0.40362228 20.446146 -5.7207159 -13.514563 -389.42869 0 869800 -389.42881 -389.42881 -0.9147406 -0.81126538 -1.0935081 -0.83944832 -389.42881 0 869900 -389.42881 -389.42881 -0.26277883 -0.24794808 -0.46319443 -0.077193981 -389.42881 0 870000 -389.42881 -389.42881 -0.28287234 -0.54785822 -0.079919176 -0.22083961 -389.42881 0 870100 -389.42881 -389.42881 0.012379821 -0.062563586 -0.0028470969 0.10255014 -389.42881 0 870200 -389.42881 -389.42881 0.003518911 0.0045815168 -0.0021922294 0.0081674457 -389.42881 0 870300 -389.42881 -389.42881 0.002922326 0.0015134459 0.0035825614 0.0036709706 -389.42881 0 870399 -389.42881 -389.42881 9.8962955e-05 0.00011998323 9.7178617e-05 7.9727021e-05 -389.42881 0 Loop time of 0.450294 on 1 procs for 702 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 = -389.42861477 -389.428807957 -389.428807957 Force two-norm initial, final = 0.331667 2.35905e-07 Force max component initial, final = 0.314221 1.4511e-07 Final line search alpha, max atom move = 1 1.4511e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37925 | 0.37925 | 0.37925 | 0.0 | 84.22 Neigh | 0.0063107 | 0.0063107 | 0.0063107 | 0.0 | 1.40 Comm | 0.015015 | 0.015015 | 0.015015 | 0.0 | 3.33 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.03 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.14 Other | | 0.04896 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14521 ave 14521 max 14521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14521 Ave neighs/atom = 125.181 Neighbor list builds = 16 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 : 870399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870399 -389.42597 -389.42597 -169.64679 -418.62097 -11.485906 -78.833498 -389.42597 0 870400 -389.42605 -389.42605 101.61039 -45.934426 202.08571 148.6799 -389.42605 0 870500 -389.42658 -389.42658 -0.10403917 0.41194926 -0.95790793 0.23384117 -389.42658 0 870600 -389.42658 -389.42658 0.10604651 0.11473238 -0.15989113 0.36329828 -389.42658 0 870700 -389.42658 -389.42658 0.15883062 0.45442768 -0.23275821 0.25482241 -389.42658 0 870800 -389.42658 -389.42658 0.0075594502 0.055239079 -0.011208073 -0.021352655 -389.42658 0 870858 -389.42658 -389.42658 0.0050855523 0.0059157526 0.0041259558 0.0052149486 -389.42658 0 Loop time of 0.297444 on 1 procs for 459 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 = -389.425968252 -389.426577348 -389.426577348 Force two-norm initial, final = 0.518511 1.13175e-05 Force max component initial, final = 0.506099 7.15373e-06 Final line search alpha, max atom move = 1 7.15373e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24841 | 0.24841 | 0.24841 | 0.0 | 83.52 Neigh | 0.00614 | 0.00614 | 0.00614 | 0.0 | 2.06 Comm | 0.010271 | 0.010271 | 0.010271 | 0.0 | 3.45 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.03 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.13 Other | | 0.03213 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14521 ave 14521 max 14521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14521 Ave neighs/atom = 125.181 Neighbor list builds = 16 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 : 870858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870858 -389.4315 -389.4315 -214.13152 -441.73642 -20.441181 -180.21695 -389.4315 0 870900 -389.43243 -389.43243 -4.1697866 -5.6792864 -8.7916712 1.9615977 -389.43243 0 871000 -389.43246 -389.43246 0.32800148 0.091625679 0.44641361 0.44596516 -389.43246 0 871100 -389.43246 -389.43246 0.32150666 0.41531138 0.34925965 0.19994897 -389.43246 0 871200 -389.43246 -389.43246 0.46643848 0.10008094 0.44921923 0.85001526 -389.43246 0 871300 -389.43246 -389.43246 0.0050024695 0.003626488 0.00071176141 0.010669159 -389.43246 0 871400 -389.43246 -389.43246 5.4303815e-06 4.8019658e-06 2.5489473e-05 -1.4000295e-05 -389.43246 0 871404 -389.43246 -389.43246 0.0003411282 0.00064043151 0.0004996031 -0.00011665001 -389.43246 0 Loop time of 0.341592 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 = -389.431495154 -389.432461331 -389.432461331 Force two-norm initial, final = 0.581552 9.94386e-07 Force max component initial, final = 0.533895 7.74178e-07 Final line search alpha, max atom move = 1 7.74178e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27846 | 0.27846 | 0.27846 | 0.0 | 81.52 Neigh | 0.015332 | 0.015332 | 0.015332 | 0.0 | 4.49 Comm | 0.011853 | 0.011853 | 0.011853 | 0.0 | 3.47 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.14 Other | | 0.03538 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 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 : 871404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871404 -389.44251 -389.44251 -155.95386 -292.01692 0.091015204 -175.93568 -389.44251 0 871500 -389.44317 -389.44317 0.6239314 4.0961685 -7.0595253 4.835151 -389.44317 0 871600 -389.44318 -389.44318 0.24211987 0.23843631 0.32027111 0.16765218 -389.44318 0 871700 -389.44318 -389.44318 0.10398046 0.0017094261 0.14717401 0.16305793 -389.44318 0 871800 -389.44318 -389.44318 -0.0016628659 0.023319996 -0.046053168 0.017744574 -389.44318 0 871900 -389.44318 -389.44318 0.0037566666 0.0040774051 0.0033793439 0.003813251 -389.44318 0 871937 -389.44318 -389.44318 0.00062485758 0.0023264291 0.00021153763 -0.00066339398 -389.44318 0 Loop time of 0.356503 on 1 procs for 533 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442514321 -389.443175961 -389.443175961 Force two-norm initial, final = 0.416208 2.94752e-06 Force max component initial, final = 0.35282 2.81103e-06 Final line search alpha, max atom move = 1 2.81103e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28812 | 0.28812 | 0.28812 | 0.0 | 80.82 Neigh | 0.016883 | 0.016883 | 0.016883 | 0.0 | 4.74 Comm | 0.01286 | 0.01286 | 0.01286 | 0.0 | 3.61 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.14 Other | | 0.03803 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14545 ave 14545 max 14545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14545 Ave neighs/atom = 125.388 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 : 871937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871937 -389.45313 -389.45313 -82.171465 -152.40574 28.608973 -122.71763 -389.45313 0 872000 -389.45342 -389.45342 -0.19987963 0.51017826 -2.012125 0.90230784 -389.45342 0 872100 -389.45343 -389.45343 -0.092461066 -0.04615411 -0.22060464 -0.010624446 -389.45343 0 872200 -389.45343 -389.45343 -0.10528684 -0.13969622 -0.25952304 0.083358756 -389.45343 0 872300 -389.45343 -389.45343 -0.17104741 0.055511497 0.25672934 -0.82538308 -389.45343 0 872394 -389.45343 -389.45343 -0.0099752075 0.010414892 -0.013800605 -0.026539909 -389.45343 0 Loop time of 0.301237 on 1 procs for 457 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 = -389.453132361 -389.453425496 -389.453425496 Force two-norm initial, final = 0.24217 4.26149e-05 Force max component initial, final = 0.184094 3.20576e-05 Final line search alpha, max atom move = 1 3.20576e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24451 | 0.24451 | 0.24451 | 0.0 | 81.17 Neigh | 0.013821 | 0.013821 | 0.013821 | 0.0 | 4.59 Comm | 0.010634 | 0.010634 | 0.010634 | 0.0 | 3.53 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.14 Other | | 0.0318 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14545 ave 14545 max 14545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14545 Ave neighs/atom = 125.388 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 : 872394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872394 -389.45937 -389.45937 -13.281505 -51.572586 60.790205 -49.062134 -389.45937 0 872400 -389.45941 -389.45941 6.5929828 1.9498807 17.490263 0.33880474 -389.45941 0 872500 -389.45942 -389.45942 -0.019404109 -0.13173042 0.21028188 -0.13676378 -389.45942 0 872533 -389.45942 -389.45942 0.05411508 0.068522806 0.035499595 0.058322839 -389.45942 0 Loop time of 0.0937819 on 1 procs for 139 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 = -389.459371455 -389.459423025 -389.459423025 Force two-norm initial, final = 0.114194 0.000135423 Force max component initial, final = 0.0734201 8.27627e-05 Final line search alpha, max atom move = 1 8.27627e-05 Iterations, force evaluations = 139 278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07579 | 0.07579 | 0.07579 | 0.0 | 80.82 Neigh | 0.004178 | 0.004178 | 0.004178 | 0.0 | 4.46 Comm | 0.0033913 | 0.0033913 | 0.0033913 | 0.0 | 3.62 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.03 Modify | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.17 Other | | 0.01024 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 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 : 872533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872533 -389.45916 -389.45916 54.591972 27.081398 99.428865 37.265652 -389.45916 0 872600 -389.45919 -389.45919 0.72077023 0.7878191 0.44149275 0.93299885 -389.45919 0 872700 -389.45919 -389.45919 -0.01152717 -0.0029495011 -0.030342121 -0.0012898893 -389.45919 0 872800 -389.45919 -389.45919 0.0011888231 0.0010156635 0.0013904996 0.0011603061 -389.45919 0 872900 -389.45919 -389.45919 1.4522716e-06 1.5252552e-06 1.4317286e-06 1.3998311e-06 -389.45919 0 873000 -389.45919 -389.45919 7.7977282e-08 8.189032e-08 7.9262312e-08 7.2779213e-08 -389.45919 0 873030 -389.45919 -389.45919 -7.159347e-10 -7.5492392e-10 -1.0996797e-09 -2.9320044e-10 -389.45919 0 Loop time of 0.327391 on 1 procs for 497 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 = -389.459164024 -389.459194197 -389.459194197 Force two-norm initial, final = 0.13288 5.69129e-12 Force max component initial, final = 0.120083 1.4554e-12 Final line search alpha, max atom move = 1 1.4554e-12 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27719 | 0.27719 | 0.27719 | 0.0 | 84.67 Neigh | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.20 Comm | 0.011181 | 0.011181 | 0.011181 | 0.0 | 3.42 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.14 Other | | 0.0378 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 873030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873030 -389.45239 -389.45239 120.02389 97.020806 145.83813 117.21275 -389.45239 0 873100 -389.4527 -389.4527 -0.95999309 -0.92141556 -1.5077753 -0.45078837 -389.4527 0 873200 -389.4527 -389.4527 -0.0014239067 -0.050968467 -0.003357143 0.050053889 -389.4527 0 873293 -389.4527 -389.4527 0.012923191 0.0083551458 0.016665409 0.013749017 -389.4527 0 Loop time of 0.167168 on 1 procs for 263 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 = -389.452390592 -389.452704506 -389.452704506 Force two-norm initial, final = 0.258061 2.82792e-05 Force max component initial, final = 0.176146 2.01304e-05 Final line search alpha, max atom move = 1 2.01304e-05 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13723 | 0.13723 | 0.13723 | 0.0 | 82.09 Neigh | 0.0062315 | 0.0062315 | 0.0062315 | 0.0 | 3.73 Comm | 0.0056908 | 0.0056908 | 0.0056908 | 0.0 | 3.40 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.02 Modify | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.13 Other | | 0.01776 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 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 : 873293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873293 -389.44125 -389.44125 165.26417 157.08425 192.89713 145.81114 -389.44125 0 873300 -389.44181 -389.44181 -8.82763 -10.026216 -10.935283 -5.5213904 -389.44181 0 873400 -389.44203 -389.44203 0.515206 3.8187576 -4.7516917 2.4785521 -389.44203 0 873500 -389.44203 -389.44203 0.79584087 0.84341062 1.8111046 -0.26699261 -389.44203 0 873600 -389.44203 -389.44203 0.55261133 0.50409051 1.3629914 -0.20924792 -389.44203 0 873700 -389.44203 -389.44203 0.0060226243 0.012498152 -0.00063971252 0.0062094335 -389.44203 0 873800 -389.44203 -389.44203 0.00057554478 0.00018060307 0.00057859615 0.00096743512 -389.44203 0 Loop time of 0.305533 on 1 procs for 507 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 = -389.441251399 -389.442030825 -389.442030825 Force two-norm initial, final = 0.355116 5.5569e-06 Force max component initial, final = 0.23303 1.41357e-06 Final line search alpha, max atom move = 1 1.41357e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24499 | 0.24499 | 0.24499 | 0.0 | 80.18 Neigh | 0.01822 | 0.01822 | 0.01822 | 0.0 | 5.96 Comm | 0.01089 | 0.01089 | 0.01089 | 0.0 | 3.56 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.13 Other | | 0.03095 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 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 : 873800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873800 -389.42887 -389.42887 178.00536 181.59994 211.09169 141.32446 -389.42887 0 873900 -389.42999 -389.42999 -1.8517157 -0.91076199 -1.7978343 -2.8465509 -389.42999 0 874000 -389.43001 -389.43001 -0.0067579057 0.016629621 -0.12647147 0.089568135 -389.43001 0 874100 -389.43001 -389.43001 -0.0026683487 -0.0023600267 -0.0039257609 -0.0017192584 -389.43001 0 874151 -389.43001 -389.43001 0.00010884841 9.8444112e-05 0.00012088438 0.00010721672 -389.43001 0 Loop time of 0.245644 on 1 procs for 351 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 = -389.428867482 -389.430005769 -389.430005769 Force two-norm initial, final = 0.387117 2.39743e-07 Force max component initial, final = 0.255084 1.46105e-07 Final line search alpha, max atom move = 1 1.46105e-07 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19141 | 0.19141 | 0.19141 | 0.0 | 77.92 Neigh | 0.019512 | 0.019512 | 0.019512 | 0.0 | 7.94 Comm | 0.0089753 | 0.0089753 | 0.0089753 | 0.0 | 3.65 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.13 Other | | 0.02538 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 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 : 874151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874151 -389.41585 -389.41585 136.85852 128.00455 170.50649 112.06452 -389.41585 0 874200 -389.41689 -389.41689 -3.4121435 -2.4447696 -7.328557 -0.46310387 -389.41689 0 874300 -389.41694 -389.41694 2.9437495 3.5068301 1.001617 4.3228014 -389.41694 0 874400 -389.41694 -389.41694 0.66189028 1.3810721 0.86097375 -0.25637499 -389.41694 0 874500 -389.41694 -389.41694 0.57472676 -0.15475942 0.84323411 1.0357056 -389.41694 0 874600 -389.41694 -389.41694 0.0020104181 0.00055850262 0.0018146508 0.0036581009 -389.41694 0 874696 -389.41694 -389.41694 2.7493844e-06 6.2093026e-06 5.524783e-06 -3.4859324e-06 -389.41694 0 Loop time of 0.353935 on 1 procs for 545 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 = -389.415845213 -389.416937161 -389.416937161 Force two-norm initial, final = 0.304393 4.63547e-08 Force max component initial, final = 0.206112 1.06513e-08 Final line search alpha, max atom move = 1 1.06513e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29103 | 0.29103 | 0.29103 | 0.0 | 82.23 Neigh | 0.011992 | 0.011992 | 0.011992 | 0.0 | 3.39 Comm | 0.012224 | 0.012224 | 0.012224 | 0.0 | 3.45 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.13 Other | | 0.03815 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14508 ave 14508 max 14508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14508 Ave neighs/atom = 125.069 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 : 874696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874696 -389.40174 -389.40174 155.09354 156.46194 179.09327 129.72541 -389.40174 0 874700 -389.40273 -389.40273 -103.41199 -85.837655 -24.769906 -199.62842 -389.40273 0 874800 -389.40315 -389.40315 2.3043033 -3.4899139 5.9659792 4.4368447 -389.40315 0 874900 -389.40315 -389.40315 0.47952636 1.2659099 0.2568955 -0.084226347 -389.40315 0 875000 -389.40315 -389.40315 0.90247701 1.1153932 0.49701985 1.0950179 -389.40315 0 875100 -389.40315 -389.40315 -0.017660397 -0.020800596 -0.015938667 -0.016241928 -389.40315 0 875200 -389.40315 -389.40315 -0.065175619 -0.065987738 -0.069193462 -0.060345657 -389.40315 0 875300 -389.40315 -389.40315 -0.0007592099 0.0045413036 -0.0084861831 0.0016672499 -389.40315 0 875342 -389.40315 -389.40315 -0.00038015421 -0.00024245772 -0.00036435667 -0.00053364823 -389.40315 0 Loop time of 0.414011 on 1 procs for 646 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 = -389.401743168 -389.403152376 -389.403152376 Force two-norm initial, final = 0.342623 2.20822e-06 Force max component initial, final = 0.216555 6.45374e-07 Final line search alpha, max atom move = 1 6.45374e-07 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33547 | 0.33547 | 0.33547 | 0.0 | 81.03 Neigh | 0.0188 | 0.0188 | 0.0188 | 0.0 | 4.54 Comm | 0.014683 | 0.014683 | 0.014683 | 0.0 | 3.55 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.14 Other | | 0.04434 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14508 ave 14508 max 14508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14508 Ave neighs/atom = 125.069 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 : 875342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875342 -389.38988 -389.38988 180.58943 201.19049 185.73834 154.83945 -389.38988 0 875400 -389.39145 -389.39145 1.4082054 1.471737 1.6407743 1.1121051 -389.39145 0 875500 -389.39152 -389.39152 0.26542065 -0.094775594 0.3075316 0.58350595 -389.39152 0 875600 -389.39152 -389.39152 0.17842863 0.10173879 0.36968314 0.063863956 -389.39152 0 875700 -389.39152 -389.39152 -0.27481524 -0.30986456 -0.29252896 -0.22205221 -389.39152 0 875800 -389.39152 -389.39152 -0.21987055 -0.039222744 -0.23862838 -0.38176052 -389.39152 0 875900 -389.39152 -389.39152 -0.011369405 -0.014245004 -0.00276853 -0.017094682 -389.39152 0 876000 -389.39152 -389.39152 -0.0089840056 -0.0090622745 -0.0075200117 -0.010369731 -389.39152 0 876088 -389.39152 -389.39152 -0.010014175 -0.0064645717 -0.01140292 -0.012175033 -389.39152 0 Loop time of 0.499669 on 1 procs for 746 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 = -389.389879538 -389.391522623 -389.391522623 Force two-norm initial, final = 0.395515 2.19086e-05 Force max component initial, final = 0.24336 1.47293e-05 Final line search alpha, max atom move = 1 1.47293e-05 Iterations, force evaluations = 746 1491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40737 | 0.40737 | 0.40737 | 0.0 | 81.53 Neigh | 0.018821 | 0.018821 | 0.018821 | 0.0 | 3.77 Comm | 0.017695 | 0.017695 | 0.017695 | 0.0 | 3.54 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.14 Other | | 0.05495 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 876088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876088 -389.38013 -389.38013 108.42735 104.18228 110.3453 110.75447 -389.38013 0 876100 -389.38098 -389.38098 -5.4634339 -9.1397724 -5.5120388 -1.7384906 -389.38098 0 876200 -389.38114 -389.38114 -3.0189469 -2.9127724 -3.3225425 -2.8215257 -389.38114 0 876300 -389.38114 -389.38114 0.066012383 0.069867675 0.039091962 0.089077514 -389.38114 0 876377 -389.38114 -389.38114 -0.0023117236 -0.0024023016 -0.0022386233 -0.0022942459 -389.38114 0 Loop time of 0.208051 on 1 procs for 289 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.380134457 -389.381139238 -389.381139238 Force two-norm initial, final = 0.244424 5.28488e-06 Force max component initial, final = 0.134022 2.90768e-06 Final line search alpha, max atom move = 1 2.90768e-06 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15618 | 0.15618 | 0.15618 | 0.0 | 75.07 Neigh | 0.022664 | 0.022664 | 0.022664 | 0.0 | 10.89 Comm | 0.0079141 | 0.0079141 | 0.0079141 | 0.0 | 3.80 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.13 Other | | 0.02099 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876377 -389.3672 -389.3672 46.581183 25.761866 41.069027 72.912655 -389.3672 0 876400 -389.36777 -389.36777 7.4276694 14.080536 9.8708767 -1.6684046 -389.36777 0 876500 -389.36783 -389.36783 -2.1603845 -1.3609252 -1.6716835 -3.4485449 -389.36783 0 876600 -389.36783 -389.36783 -0.41371247 -0.27471045 -0.47774861 -0.48867836 -389.36783 0 876700 -389.36783 -389.36783 -1.3562924 -1.3471047 -1.4611254 -1.260647 -389.36783 0 876800 -389.36783 -389.36783 0.10348654 0.058007355 0.2154262 0.037026075 -389.36783 0 876900 -389.36783 -389.36783 0.18137854 0.2297395 0.15016593 0.1642302 -389.36783 0 877000 -389.36783 -389.36783 -0.024415529 0.043534283 -0.1076124 -0.0091684652 -389.36783 0 877098 -389.36783 -389.36783 -0.00012861739 -0.00020986752 0.00013492647 -0.00031091111 -389.36783 0 Loop time of 0.474352 on 1 procs for 721 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 = -389.367201212 -389.367831389 -389.367831389 Force two-norm initial, final = 0.129505 4.20882e-06 Force max component initial, final = 0.0882522 1.05382e-06 Final line search alpha, max atom move = 1 1.05382e-06 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38998 | 0.38998 | 0.38998 | 0.0 | 82.21 Neigh | 0.014837 | 0.014837 | 0.014837 | 0.0 | 3.13 Comm | 0.016608 | 0.016608 | 0.016608 | 0.0 | 3.50 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.03 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.14 Other | | 0.05215 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 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 : 877098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877098 -389.35091 -389.35091 52.603716 47.675978 33.42364 76.71153 -389.35091 0 877100 -389.35094 -389.35094 -13.944976 11.503902 67.345986 -120.68482 -389.35094 0 877200 -389.35152 -389.35152 1.6294202 1.0292068 1.9503261 1.9087277 -389.35152 0 877300 -389.35153 -389.35153 1.1365787 1.1574279 1.1358786 1.1164296 -389.35153 0 877400 -389.35153 -389.35153 1.9428743 1.6406731 2.7712445 1.4167052 -389.35153 0 877500 -389.35153 -389.35153 -1.9514477 -1.5747735 -3.2778464 -1.0017232 -389.35153 0 877600 -389.35153 -389.35153 -0.36019182 -0.40331689 -0.72363378 0.046375207 -389.35153 0 877700 -389.35153 -389.35153 -0.055866448 -0.095888944 -0.10126233 0.029551933 -389.35153 0 877800 -389.35153 -389.35153 -0.058681764 -0.059608611 -0.059277948 -0.057158734 -389.35153 0 877886 -389.35153 -389.35153 0.01104439 0.011393566 0.0092507774 0.012488828 -389.35153 0 Loop time of 0.524127 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 = -389.350910279 -389.351530859 -389.351530859 Force two-norm initial, final = 0.137543 2.37423e-05 Force max component initial, final = 0.0928634 1.51178e-05 Final line search alpha, max atom move = 1 1.51178e-05 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43097 | 0.43097 | 0.43097 | 0.0 | 82.23 Neigh | 0.016135 | 0.016135 | 0.016135 | 0.0 | 3.08 Comm | 0.018343 | 0.018343 | 0.018343 | 0.0 | 3.50 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.03 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.14 Other | | 0.05779 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3354 ave 3354 max 3354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 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 : 877886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877886 -389.35764 -389.35764 -78.367927 -18.222199 -50.207389 -166.67419 -389.35764 0 877900 -389.35787 -389.35787 80.546848 86.965525 151.5172 3.1578154 -389.35787 0 878000 -389.35805 -389.35805 -0.15944145 -0.2305852 -0.20390752 -0.043831624 -389.35805 0 878100 -389.35805 -389.35805 -0.1573664 -0.065966885 0.060363407 -0.46649573 -389.35805 0 878200 -389.35805 -389.35805 -0.067021425 -0.029997766 -0.011581261 -0.15948525 -389.35805 0 878300 -389.35805 -389.35805 0.042128996 0.024509937 0.054687487 0.047189564 -389.35805 0 878400 -389.35805 -389.35805 0.0056409956 0.014057604 0.02188709 -0.019021707 -389.35805 0 878473 -389.35805 -389.35805 -0.0032679661 -0.0026880634 0.0022756648 -0.0093914996 -389.35805 0 Loop time of 0.39282 on 1 procs for 587 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 = -389.357642742 -389.358047537 -389.358047537 Force two-norm initial, final = 0.214521 1.2516e-05 Force max component initial, final = 0.201801 1.13725e-05 Final line search alpha, max atom move = 1 1.13725e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31882 | 0.31882 | 0.31882 | 0.0 | 81.16 Neigh | 0.018505 | 0.018505 | 0.018505 | 0.0 | 4.71 Comm | 0.013726 | 0.013726 | 0.013726 | 0.0 | 3.49 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.13 Other | | 0.04115 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 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 : 878473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878473 -389.33907 -389.33907 75.813968 90.737784 34.413246 102.29087 -389.33907 0 878500 -389.33966 -389.33966 -43.861408 -31.854618 -64.256287 -35.473318 -389.33966 0 878600 -389.33975 -389.33975 -0.27529592 -0.96782208 0.27632358 -0.13438928 -389.33975 0 878700 -389.33975 -389.33975 0.12609261 0.14813277 0.19014561 0.03999946 -389.33975 0 878800 -389.33975 -389.33975 0.077799013 0.12974219 0.064452003 0.039202845 -389.33975 0 878900 -389.33975 -389.33975 -0.0027038176 -0.0044298561 -0.00062494839 -0.0030566482 -389.33975 0 878948 -389.33975 -389.33975 0.0009268344 0.0016261589 0.00073921331 0.00041513097 -389.33975 0 Loop time of 0.323208 on 1 procs for 475 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 = -389.339071157 -389.339751431 -389.339751431 Force two-norm initial, final = 0.18607 3.5311e-06 Force max component initial, final = 0.123824 1.9688e-06 Final line search alpha, max atom move = 1 1.9688e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26424 | 0.26424 | 0.26424 | 0.0 | 81.76 Neigh | 0.012285 | 0.012285 | 0.012285 | 0.0 | 3.80 Comm | 0.011379 | 0.011379 | 0.011379 | 0.0 | 3.52 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.14 Other | | 0.03478 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 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 : 878948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878948 -389.32136 -389.32136 113.71128 168.5941 45.04954 127.49021 -389.32136 0 879000 -389.32214 -389.32214 -1.2574498 -8.6732518 -18.181246 23.082149 -389.32214 0 879100 -389.32218 -389.32218 4.9546574 4.4307894 3.2948522 7.1383306 -389.32218 0 879200 -389.3222 -389.3222 -0.10650923 -0.15771144 -0.058456181 -0.10336006 -389.3222 0 879300 -389.3222 -389.3222 -0.05566107 -0.10350779 0.091148369 -0.15462379 -389.3222 0 879400 -389.3222 -389.3222 0.019256288 0.018166485 0.018898284 0.020704095 -389.3222 0 879483 -389.3222 -389.3222 -0.003083739 -0.0048550606 -0.0028059302 -0.0015902261 -389.3222 0 Loop time of 0.332665 on 1 procs for 535 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 = -389.321358956 -389.322195788 -389.322195788 Force two-norm initial, final = 0.272022 9.39326e-06 Force max component initial, final = 0.204126 5.87943e-06 Final line search alpha, max atom move = 1 5.87943e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2686 | 0.2686 | 0.2686 | 0.0 | 80.74 Neigh | 0.016456 | 0.016456 | 0.016456 | 0.0 | 4.95 Comm | 0.011965 | 0.011965 | 0.011965 | 0.0 | 3.60 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.14 Other | | 0.03509 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 879483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879483 -389.30786 -389.30786 171.77607 282.08954 58.754051 174.48461 -389.30786 0 879500 -389.30868 -389.30868 -10.675924 -9.7610628 -12.503017 -9.7636912 -389.30868 0 879600 -389.30917 -389.30917 -5.1243665 -5.6873914 21.64443 -31.330139 -389.30917 0 879700 -389.30919 -389.30919 -0.63168528 -0.57050256 -0.46354096 -0.86101234 -389.30919 0 879800 -389.30919 -389.30919 -0.44434421 -0.29198422 -0.83711359 -0.20393482 -389.30919 0 879900 -389.30919 -389.30919 0.8633157 0.74899912 0.96067007 0.88027792 -389.30919 0 880000 -389.30919 -389.30919 0.1727783 0.26369658 0.036798174 0.21784014 -389.30919 0 880100 -389.30919 -389.30919 0.39428025 0.36998322 0.45792862 0.35492891 -389.30919 0 880200 -389.30919 -389.30919 -0.35998338 -0.30723313 -0.37817053 -0.39454649 -389.30919 0 880300 -389.30919 -389.30919 -0.044962056 0.036078643 -0.13586944 -0.03509537 -389.30919 0 880400 -389.30919 -389.30919 -0.019287454 -0.02458122 -0.016708487 -0.016572657 -389.30919 0 880500 -389.30919 -389.30919 -0.031971226 -0.011089872 -0.028961126 -0.055862679 -389.30919 0 880600 -389.30919 -389.30919 -0.013653167 -0.036677675 -0.0050875171 0.00080569192 -389.30919 0 880700 -389.30919 -389.30919 0.0073029221 0.0024298405 0.0088626774 0.010616248 -389.30919 0 880746 -389.30919 -389.30919 -0.0007207884 0.0015120909 -0.0014358229 -0.0022386332 -389.30919 0 Loop time of 0.774093 on 1 procs for 1263 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 = -389.307864893 -389.309189318 -389.309189318 Force two-norm initial, final = 0.415072 3.75775e-06 Force max component initial, final = 0.341646 2.71111e-06 Final line search alpha, max atom move = 1 2.71111e-06 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65022 | 0.65022 | 0.65022 | 0.0 | 84.00 Neigh | 0.011758 | 0.011758 | 0.011758 | 0.0 | 1.52 Comm | 0.026388 | 0.026388 | 0.026388 | 0.0 | 3.41 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.03 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.14 Other | | 0.08439 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14419 ave 14419 max 14419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14419 Ave neighs/atom = 124.302 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 : 880746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880746 -389.30301 -389.30301 197.72627 316.74022 60.368825 216.06976 -389.30301 0 880800 -389.30455 -389.30455 -5.6553499 -4.2180606 -5.4489713 -7.2990179 -389.30455 0 880900 -389.30499 -389.30499 -104.23135 -108.06438 -108.76039 -95.869266 -389.30499 0 881000 -389.30504 -389.30504 -1.3407081 -0.52504837 -1.8053453 -1.6917305 -389.30504 0 881100 -389.30504 -389.30504 -0.17220768 -0.56884159 -0.35242852 0.40464706 -389.30504 0 881200 -389.30504 -389.30504 -0.051687061 0.17094613 -0.19865355 -0.12735376 -389.30504 0 881297 -389.30504 -389.30504 0.03954097 0.034504861 0.040178579 0.043939469 -389.30504 0 Loop time of 0.422825 on 1 procs for 551 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 = -389.303008184 -389.305036895 -389.305036895 Force two-norm initial, final = 0.475317 0.000103264 Force max component initial, final = 0.38381 5.32264e-05 Final line search alpha, max atom move = 1 5.32264e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31417 | 0.31417 | 0.31417 | 0.0 | 74.30 Neigh | 0.047564 | 0.047564 | 0.047564 | 0.0 | 11.25 Comm | 0.01634 | 0.01634 | 0.01634 | 0.0 | 3.86 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.14 Other | | 0.04408 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14407 Ave neighs/atom = 124.198 Neighbor list builds = 130 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 : 881297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881297 -389.30564 -389.30564 98.092209 67.545616 54.156916 172.5741 -389.30564 0 881300 -389.30566 -389.30566 38.020692 39.328971 39.289486 35.443619 -389.30566 0 881400 -389.30673 -389.30673 -1.7302264 21.28278 -25.119565 -1.3538943 -389.30673 0 881500 -389.30683 -389.30683 -5.8057122 -5.6836518 -11.529012 -0.20447216 -389.30683 0 881600 -389.30684 -389.30684 -1.2704674 0.0019124828 -0.095037023 -3.7182776 -389.30684 0 881700 -389.30685 -389.30685 0.11573002 0.14714148 -0.048742873 0.24879145 -389.30685 0 881800 -389.30685 -389.30685 0.0026842797 0.0066205349 -0.027893308 0.029325612 -389.30685 0 881853 -389.30685 -389.30685 -0.00017816476 0.002458255 -0.0011476433 -0.001845106 -389.30685 0 Loop time of 0.391634 on 1 procs for 556 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.305643296 -389.306845575 -389.306845575 Force two-norm initial, final = 0.236515 5.08874e-06 Force max component initial, final = 0.209285 2.9838e-06 Final line search alpha, max atom move = 1 2.9838e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28435 | 0.28435 | 0.28435 | 0.0 | 72.61 Neigh | 0.053247 | 0.053247 | 0.053247 | 0.0 | 13.60 Comm | 0.015622 | 0.015622 | 0.015622 | 0.0 | 3.99 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.03 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.13 Other | | 0.03782 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 144 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 : 881853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881853 -389.30901 -389.30901 34.841358 23.50593 24.188228 56.829917 -389.30901 0 881900 -389.30908 -389.30908 -2.8389751 -3.944722 -2.4470767 -2.1251266 -389.30908 0 882000 -389.30909 -389.30909 2.1424077 2.756777 1.2113156 2.4591304 -389.30909 0 882100 -389.30909 -389.30909 0.0081525914 -0.11032375 -0.063028278 0.1978098 -389.30909 0 882200 -389.30909 -389.30909 0.0020513353 0.0050516431 0.0018788859 -0.00077652307 -389.30909 0 882300 -389.30909 -389.30909 2.3459532e-07 -6.1615136e-07 1.2620731e-06 5.786421e-08 -389.30909 0 882365 -389.30909 -389.30909 -8.8507271e-09 1.542421e-08 -1.618652e-08 -2.5789871e-08 -389.30909 0 Loop time of 0.311094 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 = -389.309013468 -389.309088946 -389.309088946 Force two-norm initial, final = 0.0808815 4.5681e-11 Force max component initial, final = 0.0689624 3.12936e-11 Final line search alpha, max atom move = 1 3.12936e-11 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25831 | 0.25831 | 0.25831 | 0.0 | 83.03 Neigh | 0.0089207 | 0.0089207 | 0.0089207 | 0.0 | 2.87 Comm | 0.010613 | 0.010613 | 0.010613 | 0.0 | 3.41 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.03 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.15 Other | | 0.0327 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 882365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882365 -389.31054 -389.31054 -40.943012 0.44788078 -37.286314 -85.990604 -389.31054 0 882400 -389.31063 -389.31063 -8.677109 -12.396351 -7.6593582 -5.975618 -389.31063 0 882500 -389.31065 -389.31065 0.15905114 0.17871569 0.14372931 0.15470843 -389.31065 0 882600 -389.31065 -389.31065 -0.056337863 -0.086854856 -0.1741808 0.092022068 -389.31065 0 882700 -389.31065 -389.31065 -0.0099091555 -0.0097886486 -0.010432718 -0.0095060996 -389.31065 0 882800 -389.31065 -389.31065 0.00017690364 0.00014044808 0.00030736904 8.2893804e-05 -389.31065 0 882900 -389.31065 -389.31065 2.198266e-07 1.3863105e-07 2.2937073e-07 2.9147802e-07 -389.31065 0 882955 -389.31065 -389.31065 9.1314699e-11 1.6496446e-08 -7.1334796e-08 5.5112294e-08 -389.31065 0 Loop time of 0.394553 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 = -389.310542726 -389.310653192 -389.310653192 Force two-norm initial, final = 0.114548 1.23508e-10 Force max component initial, final = 0.104362 8.6564e-11 Final line search alpha, max atom move = 1 8.6564e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32687 | 0.32687 | 0.32687 | 0.0 | 82.84 Neigh | 0.0095828 | 0.0095828 | 0.0095828 | 0.0 | 2.43 Comm | 0.013726 | 0.013726 | 0.013726 | 0.0 | 3.48 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.14 Other | | 0.04373 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 882955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882955 -389.31041 -389.31041 -100.45798 -34.006752 -92.016938 -175.35024 -389.31041 0 883000 -389.31077 -389.31077 -29.64134 -16.613244 -41.827781 -30.482995 -389.31077 0 883100 -389.31087 -389.31087 0.13387338 0.46609589 0.074294621 -0.13877038 -389.31087 0 883200 -389.31087 -389.31087 0.1767006 0.027445501 0.038168961 0.46448734 -389.31087 0 883300 -389.31087 -389.31087 0.26692317 0.012348846 0.63280863 0.15561205 -389.31087 0 883400 -389.31087 -389.31087 -0.017774472 0.064443455 0.0070042776 -0.12477115 -389.31087 0 883496 -389.31087 -389.31087 -0.011252987 -0.011622964 -0.012240589 -0.0098954075 -389.31087 0 Loop time of 0.352028 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 = -389.310408045 -389.310871806 -389.310871806 Force two-norm initial, final = 0.245951 2.54569e-05 Force max component initial, final = 0.212786 1.48501e-05 Final line search alpha, max atom move = 1 1.48501e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27766 | 0.27766 | 0.27766 | 0.0 | 78.88 Neigh | 0.024474 | 0.024474 | 0.024474 | 0.0 | 6.95 Comm | 0.012975 | 0.012975 | 0.012975 | 0.0 | 3.69 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.12 Other | | 0.03639 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 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 : 883496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883496 -389.31088 -389.31088 -220.24092 -254.36382 -109.55423 -296.8047 -389.31088 0 883500 -389.31124 -389.31124 -328.53524 -244.16755 -533.36959 -208.06859 -389.31124 0 883600 -389.31262 -389.31262 -10.733361 -11.212041 -8.4016472 -12.586394 -389.31262 0 883700 -389.31263 -389.31263 -0.46437155 -0.58163947 -0.011182783 -0.80029239 -389.31263 0 883800 -389.31263 -389.31263 -0.37441881 -0.14844006 -0.22137325 -0.75344313 -389.31263 0 883900 -389.31263 -389.31263 0.13955376 0.14258825 0.12317716 0.15289587 -389.31263 0 884000 -389.31263 -389.31263 0.054331153 0.014575382 0.17641814 -0.028000065 -389.31263 0 884100 -389.31263 -389.31263 0.029088277 0.059183011 0.047459979 -0.01937816 -389.31263 0 884200 -389.31263 -389.31263 0.11645949 0.21014058 0.075781255 0.063456622 -389.31263 0 884300 -389.31263 -389.31263 -7.5803039e-05 -0.0023955876 0.0023388185 -0.00017063999 -389.31263 0 884400 -389.31263 -389.31263 -6.185085e-06 -7.2585102e-06 -5.6918784e-06 -5.6048665e-06 -389.31263 0 884500 -389.31263 -389.31263 5.1739984e-08 -6.1443039e-08 3.3881316e-07 -1.2215017e-07 -389.31263 0 884540 -389.31263 -389.31263 2.4322635e-08 3.4410119e-08 2.9821106e-08 8.7366809e-09 -389.31263 0 Loop time of 0.684655 on 1 procs for 1044 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 = -389.310884139 -389.312627282 -389.312627282 Force two-norm initial, final = 0.496897 6.25689e-11 Force max component initial, final = 0.360079 4.17251e-11 Final line search alpha, max atom move = 1 4.17251e-11 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56174 | 0.56174 | 0.56174 | 0.0 | 82.05 Neigh | 0.02544 | 0.02544 | 0.02544 | 0.0 | 3.72 Comm | 0.023602 | 0.023602 | 0.023602 | 0.0 | 3.45 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.03 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.14 Other | | 0.07273 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 884540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884540 -389.31976 -389.31976 -257.10559 -318.60469 -94.653618 -358.05848 -389.31976 0 884600 -389.32216 -389.32216 -3.7100687 -4.2342638 -2.051502 -4.8444405 -389.32216 0 884700 -389.32271 -389.32271 7.4337665 6.9828304 7.779991 7.538478 -389.32271 0 884800 -389.32272 -389.32272 -0.16991364 -1.2916248 -3.0025537 3.7844375 -389.32272 0 884900 -389.32272 -389.32272 -0.0044374934 -0.039155151 0.028218495 -0.002375824 -389.32272 0 885000 -389.32272 -389.32272 0.085110357 0.090136122 0.095114382 0.070080567 -389.32272 0 885100 -389.32272 -389.32272 0.035105429 0.036065055 0.0022448362 0.067006396 -389.32272 0 885200 -389.32272 -389.32272 0.013004715 0.015170034 0.012594515 0.011249596 -389.32272 0 885282 -389.32272 -389.32272 -0.00099879381 -0.0010680704 -0.0010963873 -0.0008319238 -389.32272 0 Loop time of 0.502523 on 1 procs for 742 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 = -389.319758716 -389.322722216 -389.322722216 Force two-norm initial, final = 0.598315 3.85983e-06 Force max component initial, final = 0.434142 1.32795e-06 Final line search alpha, max atom move = 1 1.32795e-06 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40153 | 0.40153 | 0.40153 | 0.0 | 79.90 Neigh | 0.029838 | 0.029838 | 0.029838 | 0.0 | 5.94 Comm | 0.017799 | 0.017799 | 0.017799 | 0.0 | 3.54 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.03 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.13 Other | | 0.05255 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14442 ave 14442 max 14442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14442 Ave neighs/atom = 124.5 Neighbor list builds = 84 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 : 885282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885282 -389.33695 -389.33695 -200.77841 -198.91128 -74.765262 -328.65868 -389.33695 0 885300 -389.33833 -389.33833 -8.8760782 -7.3275239 10.1467 -29.447411 -389.33833 0 885400 -389.33924 -389.33924 2.4979367 0.76905129 4.1076824 2.6170764 -389.33924 0 885500 -389.33926 -389.33926 0.37047319 0.61426925 0.38785999 0.10929033 -389.33926 0 885600 -389.33926 -389.33926 0.43488787 0.16655324 0.42701193 0.71109843 -389.33926 0 885700 -389.33926 -389.33926 0.8013496 0.60580286 1.028806 0.76943989 -389.33926 0 885800 -389.33926 -389.33926 0.090087681 0.047413828 0.11970304 0.10314618 -389.33926 0 885900 -389.33926 -389.33926 0.15782717 0.24093998 0.13512917 0.097412364 -389.33926 0 886000 -389.33926 -389.33926 0.16256727 0.41184673 0.10611731 -0.030262236 -389.33926 0 886100 -389.33926 -389.33926 0.00070264727 -0.0013845412 0.0020296594 0.0014628237 -389.33926 0 886200 -389.33926 -389.33926 0.00061888898 0.00046025048 0.00076166643 0.00063475004 -389.33926 0 886300 -389.33926 -389.33926 3.9384503e-07 -1.8641033e-06 1.6998461e-06 1.3457923e-06 -389.33926 0 886313 -389.33926 -389.33926 -5.5401991e-06 -7.6344696e-06 -4.8368757e-06 -4.149252e-06 -389.33926 0 Loop time of 0.693268 on 1 procs for 1031 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 = -389.336950342 -389.339258278 -389.339258278 Force two-norm initial, final = 0.481409 1.20463e-08 Force max component initial, final = 0.398194 9.24396e-09 Final line search alpha, max atom move = 1 9.24396e-09 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56299 | 0.56299 | 0.56299 | 0.0 | 81.21 Neigh | 0.031604 | 0.031604 | 0.031604 | 0.0 | 4.56 Comm | 0.024228 | 0.024228 | 0.024228 | 0.0 | 3.49 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.03 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.14 Other | | 0.0733 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14489 ave 14489 max 14489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14489 Ave neighs/atom = 124.905 Neighbor list builds = 93 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 : 886313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886313 -389.35572 -389.35572 -158.28183 -111.79285 -58.479957 -304.57267 -389.35572 0 886400 -389.35747 -389.35747 -12.387619 -8.6331634 -43.937778 15.408084 -389.35747 0 886500 -389.35751 -389.35751 -0.97434998 -0.702582 -0.29537724 -1.9250907 -389.35751 0 886600 -389.35751 -389.35751 0.14054755 0.21197961 0.097997743 0.1116653 -389.35751 0 886700 -389.35751 -389.35751 -1.0371933e-05 0.00083956825 -0.0010398853 0.00016920129 -389.35751 0 886705 -389.35751 -389.35751 0.002838398 0.0032959028 0.0025784113 0.00264088 -389.35751 0 Loop time of 0.298757 on 1 procs for 392 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 = -389.355724533 -389.357513114 -389.357513114 Force two-norm initial, final = 0.407947 6.0038e-06 Force max component initial, final = 0.368804 3.98896e-06 Final line search alpha, max atom move = 1 3.98896e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2143 | 0.2143 | 0.2143 | 0.0 | 71.73 Neigh | 0.043763 | 0.043763 | 0.043763 | 0.0 | 14.65 Comm | 0.011781 | 0.011781 | 0.011781 | 0.0 | 3.94 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.03 Modify | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.11 Other | | 0.02851 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 886705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886705 -389.37258 -389.37258 -139.75767 -70.035311 -46.49305 -302.74465 -389.37258 0 886800 -389.37422 -389.37422 0.80598844 -0.072391768 2.0263302 0.46402693 -389.37422 0 886900 -389.37426 -389.37426 0.018877002 0.053519964 0.13186275 -0.12875171 -389.37426 0 887000 -389.37426 -389.37426 0.033179835 0.011971922 0.034616561 0.052951021 -389.37426 0 887100 -389.37426 -389.37426 -0.12072532 -0.083177468 -0.174092 -0.10490649 -389.37426 0 887184 -389.37426 -389.37426 -0.00063281975 -0.0029181737 -0.0015269301 0.0025466446 -389.37426 0 Loop time of 0.326407 on 1 procs for 479 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 = -389.37258311 -389.374262937 -389.374262937 Force two-norm initial, final = 0.390354 5.29835e-06 Force max component initial, final = 0.366444 3.53055e-06 Final line search alpha, max atom move = 1 3.53055e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25171 | 0.25171 | 0.25171 | 0.0 | 77.11 Neigh | 0.029235 | 0.029235 | 0.029235 | 0.0 | 8.96 Comm | 0.012084 | 0.012084 | 0.012084 | 0.0 | 3.70 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.13 Other | | 0.03287 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 887184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887184 -389.3857 -389.3857 -136.94006 -64.475333 -42.052361 -304.29248 -389.3857 0 887200 -389.38701 -389.38701 -91.713705 -140.64662 17.448352 -151.94285 -389.38701 0 887300 -389.38741 -389.38741 8.3796004 13.143551 5.7532959 6.2419545 -389.38741 0 887400 -389.38743 -389.38743 -1.2886861 -0.65160291 -1.9566373 -1.2578182 -389.38743 0 887500 -389.38743 -389.38743 -0.06661376 -0.13565666 -0.054100402 -0.010084222 -389.38743 0 887600 -389.38743 -389.38743 0.13407158 0.057766246 0.1823313 0.16211718 -389.38743 0 887700 -389.38743 -389.38743 -0.00011585795 0.075673499 -0.17066414 0.094643065 -389.38743 0 887790 -389.38743 -389.38743 0.00068710743 0.00074373364 0.00083274175 0.00048484689 -389.38743 0 Loop time of 0.437605 on 1 procs for 606 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 = -389.385700503 -389.387429995 -389.387429995 Force two-norm initial, final = 0.391001 1.51892e-06 Force max component initial, final = 0.368196 1.00721e-06 Final line search alpha, max atom move = 1 1.00721e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34923 | 0.34923 | 0.34923 | 0.0 | 79.80 Neigh | 0.025082 | 0.025082 | 0.025082 | 0.0 | 5.73 Comm | 0.015565 | 0.015565 | 0.015565 | 0.0 | 3.56 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.14 Other | | 0.04699 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 887790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887790 -389.39618 -389.39618 -222.121 -201.13791 -103.25791 -361.96718 -389.39618 0 887800 -389.3978 -389.3978 166.9865 130.47976 54.603614 315.87611 -389.3978 0 887900 -389.39889 -389.39889 0.94004241 -2.8132285 2.360147 3.2732087 -389.39889 0 888000 -389.39892 -389.39892 -2.0833072 -2.8377622 -1.7058632 -1.7062963 -389.39892 0 888100 -389.39892 -389.39892 -1.5735576 -1.3345459 -2.2149272 -1.1711998 -389.39892 0 888200 -389.39892 -389.39892 1.222956 1.2137632 1.1278571 1.3272478 -389.39892 0 888300 -389.39892 -389.39892 -0.036723632 -0.10727497 -0.26480017 0.26190425 -389.39892 0 888400 -389.39892 -389.39892 -0.0064495664 -0.0056715839 -0.0073532221 -0.006323893 -389.39892 0 888438 -389.39892 -389.39892 5.9584661e-07 3.1602436e-05 -1.1761914e-05 -1.8052982e-05 -389.39892 0 Loop time of 0.454451 on 1 procs for 648 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 = -389.396179938 -389.398923446 -389.398923446 Force two-norm initial, final = 0.52896 2.03264e-07 Force max component initial, final = 0.437847 4.08074e-08 Final line search alpha, max atom move = 1 4.08074e-08 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35415 | 0.35415 | 0.35415 | 0.0 | 77.93 Neigh | 0.037135 | 0.037135 | 0.037135 | 0.0 | 8.17 Comm | 0.016574 | 0.016574 | 0.016574 | 0.0 | 3.65 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.03 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.13 Other | | 0.04588 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14501 ave 14501 max 14501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14501 Ave neighs/atom = 125.009 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 : 888438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888438 -389.4112 -389.4112 -347.68152 -289.26696 -163.20561 -590.57198 -389.4112 0 888500 -389.41752 -389.41752 -164.81632 -149.68202 -201.13546 -143.63148 -389.41752 0 888600 -389.41885 -389.41885 0.87188547 2.9984556 -2.5010324 2.1182332 -389.41885 0 888700 -389.41885 -389.41885 1.5699191 0.016285656 1.2220964 3.4713752 -389.41885 0 888800 -389.41886 -389.41886 -0.23649422 -2.0649304 1.6788969 -0.32344917 -389.41886 0 888900 -389.41886 -389.41886 -0.19020864 -0.15321196 0.16683699 -0.58425094 -389.41886 0 889000 -389.41886 -389.41886 -0.11241341 -0.04473649 -0.28596327 -0.0065404584 -389.41886 0 889100 -389.41886 -389.41886 -0.012059169 -0.0017296429 -0.018628096 -0.015819767 -389.41886 0 889138 -389.41886 -389.41886 -0.026323047 -0.0093804532 -0.019193816 -0.050394873 -389.41886 0 Loop time of 0.487514 on 1 procs for 700 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.41120478 -389.41886005 -389.41886005 Force two-norm initial, final = 0.832387 7.95e-05 Force max component initial, final = 0.714018 6.09536e-05 Final line search alpha, max atom move = 1 6.09536e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37555 | 0.37555 | 0.37555 | 0.0 | 77.03 Neigh | 0.044738 | 0.044738 | 0.044738 | 0.0 | 9.18 Comm | 0.018165 | 0.018165 | 0.018165 | 0.0 | 3.73 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.13 Other | | 0.04832 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14512 ave 14512 max 14512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14512 Ave neighs/atom = 125.103 Neighbor list builds = 135 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 : 889138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889138 -389.44521 -389.44521 -382.79867 -236.56679 -170.72905 -741.10016 -389.44521 0 889200 -389.45261 -389.45261 17.791553 -17.74684 0.020094284 71.101404 -389.45261 0 889300 -389.45378 -389.45378 -2.1830387 -3.2126877 -1.2932411 -2.0431872 -389.45378 0 889400 -389.45379 -389.45379 -0.24138112 -0.15602861 -0.27906069 -0.28905406 -389.45379 0 889500 -389.45379 -389.45379 0.13799063 0.16507297 0.17838233 0.070516573 -389.45379 0 889600 -389.45379 -389.45379 0.035835651 0.0088499544 0.066008976 0.032648023 -389.45379 0 889700 -389.45379 -389.45379 -0.00087832343 0.0092968112 -0.01108618 -0.00084560148 -389.45379 0 889800 -389.45379 -389.45379 -0.0071228596 -0.0092891698 -0.0051632245 -0.0069161846 -389.45379 0 889802 -389.45379 -389.45379 -0.00032233601 0.0049678982 0.0053478261 -0.011282732 -389.45379 0 Loop time of 0.477757 on 1 procs for 664 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 = -389.445213799 -389.453791252 -389.453791252 Force two-norm initial, final = 0.976692 1.66084e-05 Force max component initial, final = 0.895099 1.36331e-05 Final line search alpha, max atom move = 1 1.36331e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36874 | 0.36874 | 0.36874 | 0.0 | 77.18 Neigh | 0.043344 | 0.043344 | 0.043344 | 0.0 | 9.07 Comm | 0.017401 | 0.017401 | 0.017401 | 0.0 | 3.64 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.13 Other | | 0.04752 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 889802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889802 -389.48759 -389.48759 -325.49742 -185.10035 -167.97533 -623.41657 -389.48759 0 889900 -389.49281 -389.49281 -50.055983 -57.962308 -72.712952 -19.492689 -389.49281 0 890000 -389.49288 -389.49288 -0.43662145 0.080954042 -1.0591758 -0.33164259 -389.49288 0 890100 -389.49289 -389.49289 -0.7674073 -1.2640918 -0.2378941 -0.80023596 -389.49289 0 890200 -389.49289 -389.49289 0.021729911 -0.58676022 2.0651945 -1.4132446 -389.49289 0 890300 -389.49289 -389.49289 0.47829941 0.39342546 0.77800709 0.26346568 -389.49289 0 890400 -389.49289 -389.49289 0.0088095257 0.028864055 0.039562151 -0.041997629 -389.49289 0 890500 -389.49289 -389.49289 0.011474711 -0.027805597 -0.00084608297 0.063075814 -389.49289 0 890527 -389.49289 -389.49289 -0.00046044371 -0.0095695667 0.011837708 -0.003649472 -389.49289 0 Loop time of 0.525239 on 1 procs for 725 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 = -389.487586947 -389.49288763 -389.49288763 Force two-norm initial, final = 0.825852 1.97892e-05 Force max component initial, final = 0.752291 1.42754e-05 Final line search alpha, max atom move = 1 1.42754e-05 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41942 | 0.41942 | 0.41942 | 0.0 | 79.85 Neigh | 0.03671 | 0.03671 | 0.03671 | 0.0 | 6.99 Comm | 0.01788 | 0.01788 | 0.01788 | 0.0 | 3.40 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.13 Other | | 0.05044 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 113 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 : 890527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890527 -389.52616 -389.52616 -319.2866 -235.46023 -208.52274 -513.87683 -389.52616 0 890600 -389.52966 -389.52966 1.3387095 6.6548904 3.9156002 -6.554362 -389.52966 0 890700 -389.52973 -389.52973 -1.6185055 -1.9001635 -2.2036117 -0.75174131 -389.52973 0 890800 -389.52973 -389.52973 0.15076807 0.067255973 -0.014205328 0.39925357 -389.52973 0 890900 -389.52973 -389.52973 -0.008951465 -0.012901315 -0.054581649 0.040628569 -389.52973 0 891000 -389.52973 -389.52973 -0.0015245362 -0.0012324216 -0.0017171619 -0.0016240251 -389.52973 0 891073 -389.52973 -389.52973 -3.4383292e-05 -0.000108649 -8.8238469e-05 9.3737594e-05 -389.52973 0 Loop time of 0.400722 on 1 procs for 546 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 = -389.526162286 -389.529730101 -389.529730101 Force two-norm initial, final = 0.740733 2.50315e-07 Force max component initial, final = 0.619724 1.30953e-07 Final line search alpha, max atom move = 1 1.30953e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31948 | 0.31948 | 0.31948 | 0.0 | 79.73 Neigh | 0.024976 | 0.024976 | 0.024976 | 0.0 | 6.23 Comm | 0.014115 | 0.014115 | 0.014115 | 0.0 | 3.52 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.16 Other | | 0.0414 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 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 : 891073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891073 -389.557 -389.557 -239.57617 -194.48471 -169.24579 -354.99803 -389.557 0 891100 -389.55852 -389.55852 -10.668247 -19.72486 -7.5793426 -4.7005374 -389.55852 0 891200 -389.55865 -389.55865 -1.702138 -1.8428345 -1.5834932 -1.6800862 -389.55865 0 891300 -389.55865 -389.55865 0.73592895 0.67868149 0.33229737 1.196808 -389.55865 0 891400 -389.55865 -389.55865 0.16682026 0.064025033 0.29611709 0.14031865 -389.55865 0 891500 -389.55865 -389.55865 0.021199666 0.041372356 0.025119085 -0.0028924428 -389.55865 0 891600 -389.55865 -389.55865 0.021901824 0.046564432 0.066679539 -0.047538498 -389.55865 0 891700 -389.55865 -389.55865 0.030972648 0.0014557492 0.057606334 0.033855861 -389.55865 0 891800 -389.55865 -389.55865 -0.015684775 0.0019749663 -0.015931563 -0.033097728 -389.55865 0 891872 -389.55865 -389.55865 -8.5098589e-06 -0.0001113458 0.00011103395 -2.5217722e-05 -389.55865 0 Loop time of 0.529466 on 1 procs for 799 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 = -389.556995311 -389.558651296 -389.558651296 Force two-norm initial, final = 0.538971 3.56488e-07 Force max component initial, final = 0.427897 1.34163e-07 Final line search alpha, max atom move = 1 1.34163e-07 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44046 | 0.44046 | 0.44046 | 0.0 | 83.19 Neigh | 0.01421 | 0.01421 | 0.01421 | 0.0 | 2.68 Comm | 0.017862 | 0.017862 | 0.017862 | 0.0 | 3.37 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.13 Other | | 0.05611 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 891872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891872 -389.57369 -389.57369 -137.5214 -129.95792 -104.70149 -177.9048 -389.57369 0 891900 -389.57399 -389.57399 -15.994331 -26.27831 -20.017006 -1.6876784 -389.57399 0 892000 -389.57408 -389.57408 0.18447185 0.089404214 0.24709888 0.21691247 -389.57408 0 892100 -389.57408 -389.57408 -0.40812378 -0.26914487 -0.45661591 -0.49861058 -389.57408 0 892182 -389.57408 -389.57408 0.00019991328 0.002276094 0.002074591 -0.0037509452 -389.57408 0 Loop time of 0.236591 on 1 procs for 310 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.573687841 -389.574078691 -389.574078691 Force two-norm initial, final = 0.298424 6.04516e-06 Force max component initial, final = 0.214361 4.51932e-06 Final line search alpha, max atom move = 1 4.51932e-06 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17747 | 0.17747 | 0.17747 | 0.0 | 75.01 Neigh | 0.026581 | 0.026581 | 0.026581 | 0.0 | 11.23 Comm | 0.0089371 | 0.0089371 | 0.0089371 | 0.0 | 3.78 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.12 Other | | 0.02326 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 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 : 892182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892182 -389.57383 -389.57383 -43.843133 -71.903401 -48.969742 -10.656255 -389.57383 0 892200 -389.57383 -389.57383 0.86400338 0.83616882 0.89215246 0.86368888 -389.57383 0 892300 -389.57383 -389.57383 -0.002933043 -0.35986833 -0.12650475 0.47757395 -389.57383 0 892400 -389.57383 -389.57383 -0.14551675 -0.08607035 -0.17619289 -0.17428702 -389.57383 0 892500 -389.57383 -389.57383 0.13951647 0.12166906 0.18200133 0.11487901 -389.57383 0 892600 -389.57383 -389.57383 -1.1438366e-05 -7.1744201e-05 -5.5978916e-06 4.3026994e-05 -389.57383 0 892678 -389.57383 -389.57383 -0.00037678238 -0.00045352519 -0.00032822018 -0.00034860177 -389.57383 0 Loop time of 0.315221 on 1 procs for 496 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 = -389.573829896 -389.573833708 -389.573833708 Force two-norm initial, final = 0.105596 7.97435e-07 Force max component initial, final = 0.0866215 5.46363e-07 Final line search alpha, max atom move = 1 5.46363e-07 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26876 | 0.26876 | 0.26876 | 0.0 | 85.26 Neigh | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.28 Comm | 0.010222 | 0.010222 | 0.010222 | 0.0 | 3.24 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.14 Other | | 0.03483 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 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 : 892678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892678 -389.55902 -389.55902 37.884161 -12.13466 -6.6805865 132.46773 -389.55902 0 892700 -389.55925 -389.55925 -19.740601 -17.375634 -17.489211 -24.356959 -389.55925 0 892800 -389.55927 -389.55927 -0.057813414 -0.65602148 0.60787362 -0.12529238 -389.55927 0 892900 -389.55927 -389.55927 -0.00029282074 0.001763778 -0.0033724616 0.00073022137 -389.55927 0 893000 -389.55927 -389.55927 -4.1879431e-05 -2.24605e-05 -4.166254e-05 -6.1515252e-05 -389.55927 0 893100 -389.55927 -389.55927 2.8973722e-08 -2.7400858e-07 2.6453472e-07 9.639503e-08 -389.55927 0 893164 -389.55927 -389.55927 1.0385501e-08 -1.1735983e-09 3.0299135e-08 2.0309652e-09 -389.55927 0 Loop time of 0.331793 on 1 procs for 486 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 = -389.559020847 -389.559270299 -389.559270299 Force two-norm initial, final = 0.166588 3.98484e-11 Force max component initial, final = 0.159574 3.6503e-11 Final line search alpha, max atom move = 1 3.6503e-11 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26973 | 0.26973 | 0.26973 | 0.0 | 81.30 Neigh | 0.013318 | 0.013318 | 0.013318 | 0.0 | 4.01 Comm | 0.011348 | 0.011348 | 0.011348 | 0.0 | 3.42 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.14 Other | | 0.03685 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14617 ave 14617 max 14617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14617 Ave neighs/atom = 126.009 Neighbor list builds = 40 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 : 893164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893164 -389.53346 -389.53346 111.38038 65.226013 24.38662 244.52852 -389.53346 0 893200 -389.5342 -389.5342 -22.40052 -32.270203 18.823802 -53.755159 -389.5342 0 893300 -389.53425 -389.53425 -0.03274456 0.30123438 -0.086013789 -0.31345427 -389.53425 0 893400 -389.53425 -389.53425 -0.0019831128 0.045473716 0.076492063 -0.12791512 -389.53425 0 893500 -389.53425 -389.53425 0.086723296 0.062031438 0.090850063 0.10728839 -389.53425 0 893600 -389.53425 -389.53425 0.012209757 0.010367934 0.025028513 0.0012328248 -389.53425 0 893643 -389.53425 -389.53425 0.00017238415 0.00096314591 0.0013196347 -0.0017656281 -389.53425 0 Loop time of 0.327099 on 1 procs for 479 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 = -389.53346375 -389.534246494 -389.534246494 Force two-norm initial, final = 0.316182 1.06213e-05 Force max component initial, final = 0.294583 2.55396e-06 Final line search alpha, max atom move = 1 2.55396e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26208 | 0.26208 | 0.26208 | 0.0 | 80.12 Neigh | 0.01893 | 0.01893 | 0.01893 | 0.0 | 5.79 Comm | 0.011517 | 0.011517 | 0.011517 | 0.0 | 3.52 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.03 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.14 Other | | 0.034 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14548 ave 14548 max 14548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14548 Ave neighs/atom = 125.414 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 : 893643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893643 -389.50288 -389.50288 185.01501 179.17045 48.119211 327.75536 -389.50288 0 893700 -389.50418 -389.50418 29.347305 42.855403 22.784061 22.402453 -389.50418 0 893800 -389.50427 -389.50427 -0.041336339 0.072892582 -0.037159036 -0.15974256 -389.50427 0 893900 -389.50427 -389.50427 0.11973808 0.18306751 0.098220147 0.077926575 -389.50427 0 894000 -389.50427 -389.50427 0.54642416 0.67108279 0.55615171 0.41203798 -389.50427 0 894100 -389.50427 -389.50427 -0.014172744 -0.013481936 -0.021605783 -0.0074305144 -389.50427 0 894200 -389.50427 -389.50427 -6.4695281e-06 1.5115521e-05 -1.2723763e-05 -2.1800343e-05 -389.50427 0 894300 -389.50427 -389.50427 -5.7722203e-09 -4.0818219e-08 1.2306573e-07 -9.9564166e-08 -389.50427 0 894366 -389.50427 -389.50427 -1.7570604e-08 -1.7074587e-08 -1.8672515e-08 -1.6964708e-08 -389.50427 0 Loop time of 0.521107 on 1 procs for 723 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 = -389.502878652 -389.50427121 -389.50427121 Force two-norm initial, final = 0.465054 4.20817e-11 Force max component initial, final = 0.39491 2.25082e-11 Final line search alpha, max atom move = 1 2.25082e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4212 | 0.4212 | 0.4212 | 0.0 | 80.83 Neigh | 0.018151 | 0.018151 | 0.018151 | 0.0 | 3.48 Comm | 0.015911 | 0.015911 | 0.015911 | 0.0 | 3.05 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.12 Other | | 0.06511 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 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 : 894366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894366 -389.47408 -389.47408 267.24303 338.50965 68.396367 394.82307 -389.47408 0 894400 -389.47598 -389.47598 17.849401 38.137881 -1.2486904 16.659012 -389.47598 0 894500 -389.47615 -389.47615 1.2984569 0.023264108 2.2588095 1.6132972 -389.47615 0 894600 -389.47615 -389.47615 0.66742819 0.34487777 1.7934653 -0.13605851 -389.47615 0 894700 -389.47615 -389.47615 0.49179463 -0.15529069 1.6667834 -0.036108805 -389.47615 0 894800 -389.47615 -389.47615 0.089187885 0.15576529 0.063825506 0.047972863 -389.47615 0 894900 -389.47615 -389.47615 0.146867 0.13414027 0.24407886 0.062381879 -389.47615 0 895000 -389.47615 -389.47615 0.078254044 0.10478633 0.084818694 0.045157105 -389.47615 0 895100 -389.47615 -389.47615 0.08213501 0.089945489 0.078547385 0.077912157 -389.47615 0 895200 -389.47615 -389.47615 0.0043589726 0.0045472484 0.0010211053 0.007508564 -389.47615 0 895300 -389.47615 -389.47615 -4.0157087e-05 -6.8856726e-05 -3.7091675e-05 -1.452286e-05 -389.47615 0 895397 -389.47615 -389.47615 2.7691914e-08 -1.3868094e-06 5.0373866e-06 -3.5675015e-06 -389.47615 0 Loop time of 0.647674 on 1 procs for 1031 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 = -389.474080502 -389.476147861 -389.476147861 Force two-norm initial, final = 0.642976 7.84708e-09 Force max component initial, final = 0.475852 6.07533e-09 Final line search alpha, max atom move = 1 6.07533e-09 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54347 | 0.54347 | 0.54347 | 0.0 | 83.91 Neigh | 0.012443 | 0.012443 | 0.012443 | 0.0 | 1.92 Comm | 0.021638 | 0.021638 | 0.021638 | 0.0 | 3.34 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.03 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.13 Other | | 0.06908 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 895397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895397 -389.45387 -389.45387 321.39797 453.14156 74.699344 436.35299 -389.45387 0 895400 -389.45409 -389.45409 105.60592 103.86433 109.07008 103.88334 -389.45409 0 895500 -389.4563 -389.4563 35.750685 46.799651 26.309843 34.142562 -389.4563 0 895600 -389.4564 -389.4564 -0.028013408 -0.28899236 0.10257624 0.10237589 -389.4564 0 895700 -389.4564 -389.4564 0.21351589 0.23031605 0.23830878 0.17192284 -389.4564 0 895800 -389.4564 -389.4564 0.0027304947 -0.0040197912 0.018161021 -0.0059497455 -389.4564 0 895829 -389.4564 -389.4564 -0.0011412496 -0.0013220906 -0.0011097255 -0.00099193283 -389.4564 0 Loop time of 0.282201 on 1 procs for 432 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 = -389.453872513 -389.456401945 -389.456401945 Force two-norm initial, final = 0.773076 2.57628e-06 Force max component initial, final = 0.546371 1.59426e-06 Final line search alpha, max atom move = 1 1.59426e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23061 | 0.23061 | 0.23061 | 0.0 | 81.72 Neigh | 0.012748 | 0.012748 | 0.012748 | 0.0 | 4.52 Comm | 0.0095904 | 0.0095904 | 0.0095904 | 0.0 | 3.40 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.13 Other | | 0.02881 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 895829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895829 -389.44337 -389.44337 276.14575 354.46 50.414099 423.56314 -389.44337 0 895900 -389.44553 -389.44553 7.3200031 8.9628268 4.2769537 8.7202288 -389.44553 0 896000 -389.4456 -389.4456 -1.8498059 -0.075817769 -3.0598374 -2.4137625 -389.4456 0 896100 -389.4456 -389.4456 -1.5275677 -2.6296318 -1.1822704 -0.77080087 -389.4456 0 896200 -389.4456 -389.4456 0.26796533 -0.88093077 0.73301311 0.95181364 -389.4456 0 896300 -389.4456 -389.4456 0.0027960302 0.0031334048 -0.00025535852 0.0055100442 -389.4456 0 896400 -389.4456 -389.4456 0.0016577915 0.0016677837 0.0015610175 0.0017445734 -389.4456 0 896438 -389.4456 -389.4456 6.5753598e-05 0.00017646732 7.7956588e-05 -5.7163118e-05 -389.4456 0 Loop time of 0.415114 on 1 procs for 609 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 = -389.443370546 -389.445602643 -389.445602643 Force two-norm initial, final = 0.676114 8.04806e-07 Force max component initial, final = 0.510981 2.12936e-07 Final line search alpha, max atom move = 1 2.12936e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33045 | 0.33045 | 0.33045 | 0.0 | 79.61 Neigh | 0.027114 | 0.027114 | 0.027114 | 0.0 | 6.53 Comm | 0.014681 | 0.014681 | 0.014681 | 0.0 | 3.54 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.14 Other | | 0.04219 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 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 : 896438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896438 -389.43936 -389.43936 239.98058 249.9952 44.998678 424.94787 -389.43936 0 896500 -389.44136 -389.44136 -4.1066655 28.992906 -20.48238 -20.830522 -389.44136 0 896600 -389.44153 -389.44153 -3.5740469 -2.8089547 -3.1116282 -4.8015578 -389.44153 0 896700 -389.44153 -389.44153 -0.32450717 -0.3220985 -0.88658182 0.23515881 -389.44153 0 896800 -389.44153 -389.44153 0.057608046 0.042123474 0.1835832 -0.052882537 -389.44153 0 896900 -389.44153 -389.44153 -0.032923257 -0.03650588 -0.031497601 -0.030766292 -389.44153 0 896999 -389.44153 -389.44153 -0.02333151 -0.0380215 -0.028798464 -0.0031745641 -389.44153 0 Loop time of 0.390152 on 1 procs for 561 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 = -389.439356068 -389.441530766 -389.441530766 Force two-norm initial, final = 0.602628 6.31265e-05 Force max component initial, final = 0.512915 4.59125e-05 Final line search alpha, max atom move = 1 4.59125e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30083 | 0.30083 | 0.30083 | 0.0 | 77.10 Neigh | 0.035266 | 0.035266 | 0.035266 | 0.0 | 9.04 Comm | 0.014355 | 0.014355 | 0.014355 | 0.0 | 3.68 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.13 Other | | 0.03912 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14559 ave 14559 max 14559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14559 Ave neighs/atom = 125.509 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 : 896999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896999 -389.43734 -389.43734 160.53046 38.97406 38.887939 403.72938 -389.43734 0 897000 -389.43741 -389.43741 -125.92985 -193.64385 -195.45899 11.313275 -389.43741 0 897100 -389.43929 -389.43929 16.394972 36.801765 3.5194533 8.8636991 -389.43929 0 897200 -389.43932 -389.43932 -0.97163583 -1.1185936 -0.6747575 -1.1215564 -389.43932 0 897300 -389.43932 -389.43932 -1.8277488 -1.7325493 -1.7627547 -1.9879422 -389.43932 0 897400 -389.43932 -389.43932 -0.45742887 -0.33372888 -0.44564907 -0.59290866 -389.43932 0 897500 -389.43932 -389.43932 -0.0066764179 0.0097517435 0.0054540437 -0.035235041 -389.43932 0 897532 -389.43932 -389.43932 -0.0030340456 0.0049428048 -0.0011059508 -0.012938991 -389.43932 0 Loop time of 0.35935 on 1 procs for 533 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 = -389.43733778 -389.43931777 -389.43931777 Force two-norm initial, final = 0.49513 1.69737e-05 Force max component initial, final = 0.487558 1.56183e-05 Final line search alpha, max atom move = 1 1.56183e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27616 | 0.27616 | 0.27616 | 0.0 | 76.85 Neigh | 0.03455 | 0.03455 | 0.03455 | 0.0 | 9.61 Comm | 0.013282 | 0.013282 | 0.013282 | 0.0 | 3.70 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.03 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.12 Other | | 0.03482 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14513 ave 14513 max 14513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14513 Ave neighs/atom = 125.112 Neighbor list builds = 96 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 : 897532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897532 -389.43515 -389.43515 152.13764 39.577594 36.508496 380.32682 -389.43515 0 897600 -389.43668 -389.43668 -8.2566717 -9.371517 -10.281828 -5.1166703 -389.43668 0 897700 -389.43675 -389.43675 -0.028986401 2.1596259 -2.1600591 -0.086526094 -389.43675 0 897800 -389.43675 -389.43675 1.0822534 1.2814289 0.71520081 1.2501303 -389.43675 0 897900 -389.43675 -389.43675 0.029167856 0.022521836 0.029166798 0.035814934 -389.43675 0 898000 -389.43675 -389.43675 1.7309073e-05 -0.00011216116 0.00026623243 -0.00010214405 -389.43675 0 898100 -389.43675 -389.43675 1.3210278e-06 1.4739325e-06 1.2760803e-06 1.2130705e-06 -389.43675 0 898200 -389.43675 -389.43675 6.8015595e-09 1.8180096e-08 1.4711104e-10 2.0774712e-09 -389.43675 0 898235 -389.43675 -389.43675 -7.0169226e-10 -9.6598523e-10 -2.9736798e-11 -1.1093548e-09 -389.43675 0 Loop time of 0.47384 on 1 procs for 703 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 = -389.435150579 -389.436747564 -389.436747564 Force two-norm initial, final = 0.46643 6.77849e-12 Force max component initial, final = 0.459516 1.9506e-12 Final line search alpha, max atom move = 1 1.9506e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37437 | 0.37437 | 0.37437 | 0.0 | 79.01 Neigh | 0.032515 | 0.032515 | 0.032515 | 0.0 | 6.86 Comm | 0.017168 | 0.017168 | 0.017168 | 0.0 | 3.62 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.03 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.14 Other | | 0.04898 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 898235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898235 -389.43114 -389.43114 108.64271 34.006044 24.666135 267.25596 -389.43114 0 898300 -389.43171 -389.43171 115.34627 125.2366 157.28417 63.518047 -389.43171 0 898400 -389.4318 -389.4318 0.027311701 0.52897989 -0.60119659 0.15415181 -389.4318 0 898500 -389.4318 -389.4318 0.043006609 0.052784832 0.04655498 0.029680016 -389.4318 0 898586 -389.4318 -389.4318 -0.013409675 -0.012661355 -0.014127936 -0.013439736 -389.4318 0 Loop time of 0.256805 on 1 procs for 351 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 = -389.431144443 -389.431795974 -389.431795974 Force two-norm initial, final = 0.328396 3.12377e-05 Force max component initial, final = 0.323038 1.70836e-05 Final line search alpha, max atom move = 1 1.70836e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18714 | 0.18714 | 0.18714 | 0.0 | 72.87 Neigh | 0.034718 | 0.034718 | 0.034718 | 0.0 | 13.52 Comm | 0.010069 | 0.010069 | 0.010069 | 0.0 | 3.92 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.14 Other | | 0.02448 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 100 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 : 898586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898586 -389.42379 -389.42379 42.011081 -85.287639 19.642895 191.67799 -389.42379 0 898600 -389.42394 -389.42394 -1.8660813 -8.0881652 10.013752 -7.5238303 -389.42394 0 898700 -389.42411 -389.42411 5.3074097 -5.5063051 0.63138267 20.797152 -389.42411 0 898800 -389.42411 -389.42411 0.21126728 0.16423585 0.31340665 0.15615933 -389.42411 0 898900 -389.42411 -389.42411 0.12250676 0.18157291 0.17558061 0.01036675 -389.42411 0 898991 -389.42411 -389.42411 -0.00433903 -0.0075498433 0.0025908158 -0.0080580624 -389.42411 0 Loop time of 0.276839 on 1 procs for 405 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 = -389.423792715 -389.424108504 -389.424108504 Force two-norm initial, final = 0.255846 3.86909e-05 Force max component initial, final = 0.231746 9.74e-06 Final line search alpha, max atom move = 1 9.74e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21757 | 0.21757 | 0.21757 | 0.0 | 78.59 Neigh | 0.020617 | 0.020617 | 0.020617 | 0.0 | 7.45 Comm | 0.010068 | 0.010068 | 0.010068 | 0.0 | 3.64 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.13 Other | | 0.02812 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 898991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898991 -389.41786 -389.41786 -58.476078 -267.43679 15.300474 76.708085 -389.41786 0 899000 -389.41805 -389.41805 -2.4519291 -1.9656132 -4.678378 -0.71179595 -389.41805 0 899100 -389.41806 -389.41806 1.9932052 0.89207101 1.9059407 3.181604 -389.41806 0 899200 -389.41806 -389.41806 0.68717345 1.1872234 0.27315735 0.60113958 -389.41806 0 899300 -389.41806 -389.41806 1.1829212 0.73153131 0.90425005 1.9129822 -389.41806 0 899400 -389.41806 -389.41806 0.080369927 0.10905123 0.058558921 0.073499632 -389.41806 0 899500 -389.41806 -389.41806 0.02254023 0.024091916 0.023079212 0.020449562 -389.41806 0 899600 -389.41806 -389.41806 0.019687686 0.019937562 0.018539702 0.020585795 -389.41806 0 899664 -389.41806 -389.41806 0.00037935639 0.00023581579 0.0001607292 0.00074152417 -389.41806 0 Loop time of 0.418762 on 1 procs for 673 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 = -389.417859317 -389.418063286 -389.418063286 Force two-norm initial, final = 0.338868 4.27143e-06 Force max component initial, final = 0.323386 8.96402e-07 Final line search alpha, max atom move = 1 8.96402e-07 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35167 | 0.35167 | 0.35167 | 0.0 | 83.98 Neigh | 0.0076203 | 0.0076203 | 0.0076203 | 0.0 | 1.82 Comm | 0.013989 | 0.013989 | 0.013989 | 0.0 | 3.34 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.13 Other | | 0.0448 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14521 ave 14521 max 14521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14521 Ave neighs/atom = 125.181 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 : 899664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899664 -389.41593 -389.41593 -138.48914 -357.17612 4.2237332 -62.515045 -389.41593 0 899700 -389.4164 -389.4164 9.6442584 -8.4663192 26.570876 10.828218 -389.4164 0 899800 -389.41641 -389.41641 -0.84867031 -1.6070133 1.3486209 -2.2876185 -389.41641 0 899900 -389.41641 -389.41641 0.10529264 0.22230129 -0.26763063 0.36120726 -389.41641 0 900000 -389.41641 -389.41641 0.28666763 0.18732838 0.4309812 0.2416933 -389.41641 0 900100 -389.41641 -389.41641 0.0040611546 0.0035342301 0.0045659684 0.0040832652 -389.41641 0 900200 -389.41641 -389.41641 0.0015455833 0.0017488132 0.0037396169 -0.00085168019 -389.41641 0 900300 -389.41641 -389.41641 3.8518206e-06 4.4179291e-05 -3.4078929e-05 1.4551002e-06 -389.41641 0 900338 -389.41641 -389.41641 2.8718594e-06 -3.7186157e-06 6.8133733e-06 5.5208206e-06 -389.41641 0 Loop time of 0.430505 on 1 procs for 674 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 = -389.415930452 -389.416409111 -389.416409111 Force two-norm initial, final = 0.441722 1.61877e-08 Force max component initial, final = 0.431867 8.23464e-09 Final line search alpha, max atom move = 1 8.23464e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35673 | 0.35673 | 0.35673 | 0.0 | 82.86 Neigh | 0.011984 | 0.011984 | 0.011984 | 0.0 | 2.78 Comm | 0.014861 | 0.014861 | 0.014861 | 0.0 | 3.45 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.13 Other | | 0.04624 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14521 ave 14521 max 14521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14521 Ave neighs/atom = 125.181 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 : 900338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900338 -389.42094 -389.42094 -203.49127 -420.74198 -9.0379995 -180.69383 -389.42094 0 900400 -389.42186 -389.42186 7.4150115 7.0832251 8.4360134 6.7257959 -389.42186 0 900500 -389.42188 -389.42188 -0.020145036 -0.28171098 0.093822809 0.12745306 -389.42188 0 900600 -389.42188 -389.42188 -0.046089131 0.0056616291 -0.12652658 -0.017402439 -389.42188 0 900700 -389.42188 -389.42188 0.68056484 1.0225138 0.84156433 0.17761644 -389.42188 0 900780 -389.42188 -389.42188 -0.0018394949 0.0031498146 0.0049842377 -0.013652537 -389.42188 0 Loop time of 0.303727 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 = -389.420935591 -389.421877514 -389.421877514 Force two-norm initial, final = 0.558104 3.09225e-05 Force max component initial, final = 0.508608 1.64996e-05 Final line search alpha, max atom move = 1 1.64996e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24302 | 0.24302 | 0.24302 | 0.0 | 80.01 Neigh | 0.017117 | 0.017117 | 0.017117 | 0.0 | 5.64 Comm | 0.010898 | 0.010898 | 0.010898 | 0.0 | 3.59 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.15 Other | | 0.03218 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14537 ave 14537 max 14537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14537 Ave neighs/atom = 125.319 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 : 900780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900780 -389.43186 -389.43186 -155.26857 -294.14941 11.587696 -183.24399 -389.43186 0 900800 -389.43249 -389.43249 -4.9260563 -10.542807 -4.3604944 0.12513265 -389.43249 0 900900 -389.43257 -389.43257 -12.591003 -9.3692707 -16.342026 -12.061713 -389.43257 0 901000 -389.43257 -389.43257 -0.59579207 -0.95600123 -0.36825054 -0.46312445 -389.43257 0 901100 -389.43257 -389.43257 -0.31177666 -0.21644878 -0.77247583 0.053594621 -389.43257 0 901200 -389.43257 -389.43257 -0.003786567 -0.03577087 0.075401063 -0.050989894 -389.43257 0 901300 -389.43257 -389.43257 0.013680274 0.012510497 0.0025884138 0.025941913 -389.43257 0 901312 -389.43257 -389.43257 -0.017568539 -0.01670463 -0.017535335 -0.018465652 -389.43257 0 Loop time of 0.34344 on 1 procs for 532 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 = -389.431863395 -389.432574741 -389.432574741 Force two-norm initial, final = 0.423501 4.20657e-05 Force max component initial, final = 0.355461 2.2312e-05 Final line search alpha, max atom move = 1 2.2312e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27585 | 0.27585 | 0.27585 | 0.0 | 80.32 Neigh | 0.018721 | 0.018721 | 0.018721 | 0.0 | 5.45 Comm | 0.012442 | 0.012442 | 0.012442 | 0.0 | 3.62 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.13 Other | | 0.03586 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14537 ave 14537 max 14537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14537 Ave neighs/atom = 125.319 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 : 901312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901312 -389.4433 -389.4433 -79.394338 -152.65852 44.254111 -129.77861 -389.4433 0 901400 -389.44363 -389.44363 1.1222313 1.2687416 1.3519862 0.74596602 -389.44363 0 901500 -389.44363 -389.44363 0.39064761 0.24022086 0.2838038 0.64791818 -389.44363 0 901600 -389.44363 -389.44363 0.061992353 0.13430349 0.06821559 -0.016542025 -389.44363 0 901700 -389.44363 -389.44363 0.00018709987 8.1138209e-05 -0.0044404204 0.0049205818 -389.44363 0 901800 -389.44363 -389.44363 1.669697e-05 0.00049311889 -0.00068957733 0.00024654935 -389.44363 0 901837 -389.44363 -389.44363 -7.9468247e-05 -7.1943082e-05 -8.0377084e-05 -8.6084573e-05 -389.44363 0 Loop time of 0.327897 on 1 procs for 525 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.443299913 -389.443631419 -389.443631419 Force two-norm initial, final = 0.251411 1.66962e-07 Force max component initial, final = 0.184432 1.04001e-07 Final line search alpha, max atom move = 1 1.04001e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27089 | 0.27089 | 0.27089 | 0.0 | 82.61 Neigh | 0.010461 | 0.010461 | 0.010461 | 0.0 | 3.19 Comm | 0.011423 | 0.011423 | 0.011423 | 0.0 | 3.48 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.14 Other | | 0.03459 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14545 ave 14545 max 14545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14545 Ave neighs/atom = 125.388 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 : 901837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901837 -389.45127 -389.45127 -6.3048041 -45.612714 81.649129 -54.950828 -389.45127 0 901900 -389.45133 -389.45133 4.9763331 3.2212792 4.8324634 6.8752568 -389.45133 0 902000 -389.45133 -389.45133 0.13551485 0.095577751 0.21759894 0.093367846 -389.45133 0 902100 -389.45133 -389.45133 0.00059518757 0.016663269 -0.027497287 0.012619581 -389.45133 0 902166 -389.45133 -389.45133 0.00086683095 0.0010694794 0.001311074 0.00021993944 -389.45133 0 Loop time of 0.208634 on 1 procs for 329 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 = -389.451267252 -389.451334319 -389.451334319 Force two-norm initial, final = 0.132259 2.41578e-06 Force max component initial, final = 0.0986296 1.58348e-06 Final line search alpha, max atom move = 1 1.58348e-06 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17376 | 0.17376 | 0.17376 | 0.0 | 83.28 Neigh | 0.0039036 | 0.0039036 | 0.0039036 | 0.0 | 1.87 Comm | 0.0073111 | 0.0073111 | 0.0073111 | 0.0 | 3.50 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.13 Other | | 0.02331 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 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 : 902166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902166 -389.45376 -389.45376 65.649812 39.154355 125.33459 32.460494 -389.45376 0 902200 -389.45379 -389.45379 0.072395604 -0.62438141 0.71885194 0.12271629 -389.45379 0 902300 -389.45379 -389.45379 0.015785989 0.23919281 -0.039897524 -0.15193732 -389.45379 0 902400 -389.45379 -389.45379 -1.9747554e-05 -0.0014719806 0.00091096208 0.0005017759 -389.45379 0 902469 -389.45379 -389.45379 0.00044634439 0.0024580597 -0.0040951404 0.0029761139 -389.45379 0 Loop time of 0.1811 on 1 procs for 303 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.453758626 -389.453786548 -389.453786548 Force two-norm initial, final = 0.163699 6.91408e-06 Force max component initial, final = 0.151397 4.94648e-06 Final line search alpha, max atom move = 1 4.94648e-06 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15055 | 0.15055 | 0.15055 | 0.0 | 83.13 Neigh | 0.004159 | 0.004159 | 0.004159 | 0.0 | 2.30 Comm | 0.0063124 | 0.0063124 | 0.0063124 | 0.0 | 3.49 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.03 Modify | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.14 Other | | 0.01977 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 902469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902469 -389.45078 -389.45078 127.91745 109.6544 172.77133 101.32662 -389.45078 0 902500 -389.45103 -389.45103 19.652849 35.529423 3.2177696 20.211353 -389.45103 0 902600 -389.45105 -389.45105 0.33799385 2.2453521 -0.80998567 -0.42138487 -389.45105 0 902700 -389.45105 -389.45105 -0.29329536 -0.77077741 -0.37981999 0.27071131 -389.45105 0 902800 -389.45105 -389.45105 -0.69335861 -1.1017707 -0.74677743 -0.23152766 -389.45105 0 902900 -389.45105 -389.45105 0.0013953333 0.0096307055 -0.016293023 0.010848317 -389.45105 0 902967 -389.45105 -389.45105 -0.0018634757 -0.002148144 -0.0016237603 -0.0018185227 -389.45105 0 Loop time of 0.312157 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 = -389.450776849 -389.451054881 -389.451054881 Force two-norm initial, final = 0.278602 3.96307e-06 Force max component initial, final = 0.208716 2.59557e-06 Final line search alpha, max atom move = 1 2.59557e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25907 | 0.25907 | 0.25907 | 0.0 | 82.99 Neigh | 0.0081151 | 0.0081151 | 0.0081151 | 0.0 | 2.60 Comm | 0.010752 | 0.010752 | 0.010752 | 0.0 | 3.44 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.15 Other | | 0.03364 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 902967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902967 -389.44432 -389.44432 153.52855 151.11696 204.50869 104.96 -389.44432 0 903000 -389.44487 -389.44487 3.4194198 6.2478372 0.24830375 3.7621185 -389.44487 0 903100 -389.44491 -389.44491 0.068992312 0.064085113 0.063681387 0.079210436 -389.44491 0 903200 -389.44491 -389.44491 -0.030705511 -0.08565461 -0.038201343 0.031739418 -389.44491 0 903300 -389.44491 -389.44491 0.00015975146 0.0020031232 0.00071290161 -0.0022367704 -389.44491 0 903389 -389.44491 -389.44491 -0.003950421 -0.004134094 -0.0045823334 -0.0031348357 -389.44491 0 Loop time of 0.281379 on 1 procs for 422 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 = -389.44432236 -389.444914974 -389.444914974 Force two-norm initial, final = 0.337948 8.88229e-06 Force max component initial, final = 0.247108 5.5374e-06 Final line search alpha, max atom move = 1 5.5374e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23047 | 0.23047 | 0.23047 | 0.0 | 81.91 Neigh | 0.010001 | 0.010001 | 0.010001 | 0.0 | 3.55 Comm | 0.0098062 | 0.0098062 | 0.0098062 | 0.0 | 3.49 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.15 Other | | 0.03064 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 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 : 903389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903389 -389.43578 -389.43578 120.92563 119.62278 177.12596 66.028141 -389.43578 0 903400 -389.43634 -389.43634 -39.895917 -22.568493 -49.015688 -48.103569 -389.43634 0 903500 -389.43643 -389.43643 0.46410865 0.51748263 0.61186004 0.26298328 -389.43643 0 903600 -389.43643 -389.43643 0.35292192 0.095857857 0.51123855 0.45166936 -389.43643 0 903700 -389.43643 -389.43643 0.72243764 0.51260555 0.72411087 0.93059649 -389.43643 0 903800 -389.43643 -389.43643 -0.020004118 -0.030985001 -0.015358672 -0.013668683 -389.43643 0 903883 -389.43643 -389.43643 0.00059074188 -0.00031169399 0.0017171983 0.00036672129 -389.43643 0 Loop time of 0.332735 on 1 procs for 494 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 = -389.435784775 -389.436426951 -389.436426951 Force two-norm initial, final = 0.279086 3.09681e-06 Force max component initial, final = 0.21408 2.07561e-06 Final line search alpha, max atom move = 1 2.07561e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26652 | 0.26652 | 0.26652 | 0.0 | 80.10 Neigh | 0.016593 | 0.016593 | 0.016593 | 0.0 | 4.99 Comm | 0.011691 | 0.011691 | 0.011691 | 0.0 | 3.51 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.14 Other | | 0.03737 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 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 : 903883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903883 -389.42386 -389.42386 86.561646 80.144542 137.45304 42.087355 -389.42386 0 903900 -389.42449 -389.42449 -2.5296226 -3.6885195 -2.0625604 -1.8377879 -389.42449 0 904000 -389.42454 -389.42454 -0.19558171 -0.38079402 0.33528922 -0.54124034 -389.42454 0 904100 -389.42454 -389.42454 0.37769328 0.26668122 0.26866821 0.5977304 -389.42454 0 904200 -389.42454 -389.42454 0.14233999 0.18773412 0.12869827 0.11058759 -389.42454 0 904300 -389.42454 -389.42454 -0.00075191379 0.011321443 -0.009110347 -0.004466837 -389.42454 0 904400 -389.42454 -389.42454 -5.737894e-05 -0.0012805138 0.00052196234 0.00058641465 -389.42454 0 904452 -389.42454 -389.42454 -1.1315739e-05 -0.00013154605 4.3302849e-05 5.4295987e-05 -389.42454 0 Loop time of 0.357289 on 1 procs for 569 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 = -389.423863793 -389.424542586 -389.424542586 Force two-norm initial, final = 0.212678 1.8449e-07 Force max component initial, final = 0.166169 1.59059e-07 Final line search alpha, max atom move = 1 1.59059e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29192 | 0.29192 | 0.29192 | 0.0 | 81.70 Neigh | 0.015066 | 0.015066 | 0.015066 | 0.0 | 4.22 Comm | 0.012545 | 0.012545 | 0.012545 | 0.0 | 3.51 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.13 Other | | 0.0372 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14508 ave 14508 max 14508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14508 Ave neighs/atom = 125.069 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 : 904452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904452 -389.40974 -389.40974 122.61832 138.08612 148.57864 81.190201 -389.40974 0 904500 -389.41074 -389.41074 28.392306 31.076252 25.962521 28.138146 -389.41074 0 904600 -389.4108 -389.4108 -0.044643065 0.94973925 2.4290978 -3.5127663 -389.4108 0 904700 -389.4108 -389.4108 0.021267202 0.052837796 -0.058189373 0.069153184 -389.4108 0 904800 -389.4108 -389.4108 0.026883901 0.021721659 0.033046543 0.025883502 -389.4108 0 904900 -389.4108 -389.4108 4.0625424e-06 1.5420952e-05 -1.2088737e-05 8.8554124e-06 -389.4108 0 904929 -389.4108 -389.4108 -1.0974661e-05 -1.0598403e-05 -1.1916797e-05 -1.0408781e-05 -389.4108 0 Loop time of 0.331491 on 1 procs for 477 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 = -389.409741507 -389.410799673 -389.410799673 Force two-norm initial, final = 0.279794 3.92899e-08 Force max component initial, final = 0.179654 1.44118e-08 Final line search alpha, max atom move = 1 1.44118e-08 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26252 | 0.26252 | 0.26252 | 0.0 | 79.19 Neigh | 0.020723 | 0.020723 | 0.020723 | 0.0 | 6.25 Comm | 0.012243 | 0.012243 | 0.012243 | 0.0 | 3.69 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.03 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.14 Other | | 0.03544 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 904929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904929 -389.39679 -389.39679 153.80592 199.24371 139.61809 122.55598 -389.39679 0 905000 -389.39812 -389.39812 -7.1173101 -13.037551 -0.83286357 -7.4815152 -389.39812 0 905100 -389.39813 -389.39813 1.1688871 0.72891226 1.9079823 0.86976658 -389.39813 0 905200 -389.39813 -389.39813 2.1580007 1.6870675 0.9758375 3.8110972 -389.39813 0 905300 -389.39814 -389.39814 0.37303663 -0.27751571 0.49810389 0.8985217 -389.39814 0 905400 -389.39814 -389.39814 0.16293602 0.12761368 0.13497469 0.22621968 -389.39814 0 905500 -389.39814 -389.39814 0.16455301 0.10433491 0.26786119 0.12146292 -389.39814 0 905600 -389.39814 -389.39814 0.073074854 0.13160239 0.044404686 0.043217489 -389.39814 0 905700 -389.39814 -389.39814 -0.032997762 -0.033163423 -0.032452275 -0.033377587 -389.39814 0 905800 -389.39814 -389.39814 -0.00051720051 -0.00046339094 -0.00052208516 -0.00056612544 -389.39814 0 905895 -389.39814 -389.39814 1.3068012e-05 -1.2032655e-05 -9.6156154e-05 0.00014739284 -389.39814 0 Loop time of 0.63076 on 1 procs for 966 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 = -389.396794187 -389.398140557 -389.398140557 Force two-norm initial, final = 0.345032 2.15032e-07 Force max component initial, final = 0.240981 1.78294e-07 Final line search alpha, max atom move = 1 1.78294e-07 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51816 | 0.51816 | 0.51816 | 0.0 | 82.15 Neigh | 0.01996 | 0.01996 | 0.01996 | 0.0 | 3.16 Comm | 0.022106 | 0.022106 | 0.022106 | 0.0 | 3.50 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.03 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.14 Other | | 0.06946 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 905895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905895 -389.38598 -389.38598 115.27869 152.4779 82.38425 110.97392 -389.38598 0 905900 -389.38675 -389.38675 -5.5650119 48.08508 -62.354728 -2.4253876 -389.38675 0 906000 -389.38699 -389.38699 -7.3446684 -8.1512286 -3.6279564 -10.25482 -389.38699 0 906100 -389.387 -389.387 1.4824528 1.6344026 0.85081918 1.9621365 -389.387 0 906200 -389.387 -389.387 0.61497155 0.95147052 -0.10272317 0.9961673 -389.387 0 906300 -389.387 -389.387 -0.27352701 -1.0223623 -0.14169721 0.34347845 -389.387 0 906400 -389.387 -389.387 -0.2674336 0.019349238 -0.56644273 -0.25520732 -389.387 0 906500 -389.387 -389.387 -0.075332204 -0.095794282 -0.063710492 -0.066491837 -389.387 0 906600 -389.387 -389.387 -0.04211659 -0.032482102 -0.081402934 -0.012464735 -389.387 0 906700 -389.387 -389.387 -0.00025145635 -0.0004639902 -0.00026534066 -2.5038198e-05 -389.387 0 906800 -389.387 -389.387 -1.3313541e-05 -1.6259223e-05 -1.1061983e-05 -1.2619418e-05 -389.387 0 906882 -389.387 -389.387 -2.090574e-07 -1.8426007e-07 -2.2603009e-07 -2.1688204e-07 -389.387 0 Loop time of 0.70776 on 1 procs for 987 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385977207 -389.387003202 -389.387003202 Force two-norm initial, final = 0.265685 4.48781e-10 Force max component initial, final = 0.18448 2.73545e-10 Final line search alpha, max atom move = 1 2.73545e-10 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59812 | 0.59812 | 0.59812 | 0.0 | 84.51 Neigh | 0.01859 | 0.01859 | 0.01859 | 0.0 | 2.63 Comm | 0.021896 | 0.021896 | 0.021896 | 0.0 | 3.09 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.12 Other | | 0.06813 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 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 : 906882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906882 -389.37292 -389.37292 44.841744 33.63256 25.680939 75.211735 -389.37292 0 906900 -389.37347 -389.37347 -3.0871731 -3.6593363 -4.6805529 -0.92163003 -389.37347 0 907000 -389.37354 -389.37354 0.28364204 0.25565495 0.32476852 0.27050265 -389.37354 0 907100 -389.37354 -389.37354 -0.046001691 0.021598076 -0.031671829 -0.12793132 -389.37354 0 907200 -389.37354 -389.37354 -0.073747309 -0.01605134 -0.10558869 -0.099601896 -389.37354 0 907300 -389.37354 -389.37354 -0.0023208131 0.001342907 -0.019856944 0.011551598 -389.37354 0 907400 -389.37354 -389.37354 -0.00052054126 -0.0014331416 -0.00020864421 8.0162068e-05 -389.37354 0 907500 -389.37354 -389.37354 -5.3591157e-07 -1.1274028e-05 3.7628755e-06 5.9034177e-06 -389.37354 0 907600 -389.37354 -389.37354 6.5547704e-07 4.2869559e-07 6.4528528e-07 8.9245026e-07 -389.37354 0 907700 -389.37354 -389.37354 5.3380241e-09 1.3856278e-08 4.5785291e-09 -2.4207349e-09 -389.37354 0 907746 -389.37354 -389.37354 -2.2745125e-09 -5.5991183e-09 4.4010568e-09 -5.625476e-09 -389.37354 0 Loop time of 0.544243 on 1 procs for 864 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.372917395 -389.373536046 -389.373536046 Force two-norm initial, final = 0.128713 1.38509e-11 Force max component initial, final = 0.0910194 6.80754e-12 Final line search alpha, max atom move = 1 6.80754e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44749 | 0.44749 | 0.44749 | 0.0 | 82.22 Neigh | 0.017982 | 0.017982 | 0.017982 | 0.0 | 3.30 Comm | 0.018976 | 0.018976 | 0.018976 | 0.0 | 3.49 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.15 Other | | 0.05883 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 907746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907746 -389.35616 -389.35616 55.106886 48.890867 27.651598 88.778193 -389.35616 0 907800 -389.35678 -389.35678 4.4387827 15.461257 -1.7631818 -0.38172661 -389.35678 0 907900 -389.3568 -389.3568 -0.68405852 -1.1955819 -0.22273728 -0.63385641 -389.3568 0 908000 -389.3568 -389.3568 -0.0022778039 -0.0043320825 -0.013623322 0.011121993 -389.3568 0 908100 -389.3568 -389.3568 0.037554201 -0.0088524345 0.013425802 0.10808924 -389.3568 0 908200 -389.3568 -389.3568 -0.002603855 -0.0035375341 0.0021066538 -0.0063806847 -389.3568 0 908300 -389.3568 -389.3568 7.9070811e-06 9.1600812e-05 -0.00054213159 0.00047425203 -389.3568 0 908400 -389.3568 -389.3568 4.9447272e-06 4.1538808e-06 9.3586411e-06 1.3216597e-06 -389.3568 0 908477 -389.3568 -389.3568 9.8627838e-09 -3.1979108e-09 -1.0171165e-07 1.3449792e-07 -389.3568 0 Loop time of 0.457809 on 1 procs for 731 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 = -389.356160935 -389.356796271 -389.356796271 Force two-norm initial, final = 0.147451 2.55936e-10 Force max component initial, final = 0.107451 1.6278e-10 Final line search alpha, max atom move = 1 1.6278e-10 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37738 | 0.37738 | 0.37738 | 0.0 | 82.43 Neigh | 0.013397 | 0.013397 | 0.013397 | 0.0 | 2.93 Comm | 0.015844 | 0.015844 | 0.015844 | 0.0 | 3.46 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.14 Other | | 0.05044 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 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 : 908477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908477 -389.36241 -389.36241 -73.017807 -15.156708 -38.859761 -165.03695 -389.36241 0 908500 -389.36269 -389.36269 -6.2639426 -5.0851303 -7.5557224 -6.1509752 -389.36269 0 908600 -389.36279 -389.36279 0.54955935 0.6185056 0.56824568 0.46192678 -389.36279 0 908700 -389.36279 -389.36279 0.68332597 0.70033964 0.67016436 0.67947391 -389.36279 0 908800 -389.36279 -389.36279 0.19056528 0.20808677 -0.15212137 0.51573043 -389.36279 0 908900 -389.36279 -389.36279 -0.34519155 -0.38870148 -0.35880012 -0.28807304 -389.36279 0 909000 -389.36279 -389.36279 -0.025132596 -0.023576435 -0.033551464 -0.018269889 -389.36279 0 909100 -389.36279 -389.36279 0.012478771 0.008793848 0.013893987 0.014748477 -389.36279 0 909200 -389.36279 -389.36279 -0.036710796 -0.015518909 -0.051563456 -0.043050023 -389.36279 0 909231 -389.36279 -389.36279 -0.00025629724 0.0028848066 -0.0043073988 0.00065370046 -389.36279 0 Loop time of 0.481648 on 1 procs for 754 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 = -389.3624115 -389.362794149 -389.362794149 Force two-norm initial, final = 0.209029 7.01197e-06 Force max component initial, final = 0.19978 5.21295e-06 Final line search alpha, max atom move = 1 5.21295e-06 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39466 | 0.39466 | 0.39466 | 0.0 | 81.94 Neigh | 0.017838 | 0.017838 | 0.017838 | 0.0 | 3.70 Comm | 0.016771 | 0.016771 | 0.016771 | 0.0 | 3.48 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.03 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.15 Other | | 0.05152 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 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 : 909231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909231 -389.3433 -389.3433 82.714417 93.678754 30.075657 124.38884 -389.3433 0 909300 -389.344 -389.344 -8.4373147 -24.335054 10.342337 -11.319227 -389.344 0 909400 -389.34402 -389.34402 -0.11062945 0.16663576 -0.17896646 -0.31955766 -389.34402 0 909500 -389.34402 -389.34402 -0.0041982785 0.00065511665 -0.023658405 0.010408453 -389.34402 0 909587 -389.34402 -389.34402 0.00022860102 7.0477061e-05 0.00056894097 4.6385028e-05 -389.34402 0 Loop time of 0.240841 on 1 procs for 356 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.343302854 -389.3440195 -389.3440195 Force two-norm initial, final = 0.20638 2.58178e-06 Force max component initial, final = 0.150548 6.88786e-07 Final line search alpha, max atom move = 0.5 3.44393e-07 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19022 | 0.19022 | 0.19022 | 0.0 | 78.98 Neigh | 0.016438 | 0.016438 | 0.016438 | 0.0 | 6.83 Comm | 0.0087392 | 0.0087392 | 0.0087392 | 0.0 | 3.63 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.02 Modify | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.13 Other | | 0.02507 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909587 -389.32492 -389.32492 115.9863 169.11128 33.128063 145.71955 -389.32492 0 909600 -389.32552 -389.32552 -5.7916858 -6.8185363 -4.4281027 -6.1284185 -389.32552 0 909700 -389.32575 -389.32575 -8.9381055 -4.839569 -7.709725 -14.265022 -389.32575 0 909800 -389.32576 -389.32576 0.16189979 0.21641667 0.03044163 0.23884108 -389.32576 0 909900 -389.32576 -389.32576 0.25510325 0.21403119 0.12885417 0.4224244 -389.32576 0 910000 -389.32576 -389.32576 0.10063504 0.057245809 0.26915783 -0.02449853 -389.32576 0 910100 -389.32576 -389.32576 0.039862855 -0.016096014 0.13649666 -0.00081208498 -389.32576 0 910200 -389.32576 -389.32576 0.021837321 0.091739138 -0.0012206587 -0.025006515 -389.32576 0 910300 -389.32576 -389.32576 0.079257722 0.085517338 0.08302554 0.069230289 -389.32576 0 910369 -389.32576 -389.32576 -0.00012130656 -0.00047232059 -0.00086494578 0.00097334668 -389.32576 0 Loop time of 0.49001 on 1 procs for 782 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 = -389.32492034 -389.32575744 -389.32575744 Force two-norm initial, final = 0.283284 3.57388e-06 Force max component initial, final = 0.204717 1.17826e-06 Final line search alpha, max atom move = 1 1.17826e-06 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40007 | 0.40007 | 0.40007 | 0.0 | 81.65 Neigh | 0.020067 | 0.020067 | 0.020067 | 0.0 | 4.10 Comm | 0.017101 | 0.017101 | 0.017101 | 0.0 | 3.49 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.13 Other | | 0.05198 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 910369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910369 -389.31079 -389.31079 147.71309 263.80717 9.3579961 169.9741 -389.31079 0 910400 -389.3116 -389.3116 39.747615 96.275208 -47.559799 70.527436 -389.3116 0 910500 -389.31185 -389.31185 2.0148596 -0.77209942 4.6013675 2.2153108 -389.31185 0 910600 -389.31185 -389.31185 0.9388569 0.54953096 2.1557665 0.11127322 -389.31185 0 910700 -389.31185 -389.31185 0.88174739 1.7139489 0.028184687 0.90310859 -389.31185 0 910800 -389.31185 -389.31185 -0.38820764 -0.53511651 -0.47711271 -0.15239369 -389.31185 0 910900 -389.31185 -389.31185 -0.14583405 -0.22137489 -0.099168591 -0.11695868 -389.31185 0 911000 -389.31185 -389.31185 -0.058681708 -0.074535294 0.0019015603 -0.10341139 -389.31185 0 911100 -389.31185 -389.31185 -0.094554044 -0.10891645 -0.11619833 -0.058547351 -389.31185 0 911200 -389.31185 -389.31185 -0.00019283433 -0.00038366099 -0.00018618993 -8.6520639e-06 -389.31185 0 911300 -389.31185 -389.31185 -3.1215673e-05 -1.8594944e-05 -2.371679e-05 -5.1335284e-05 -389.31185 0 911400 -389.31185 -389.31185 -3.0041758e-07 4.1948902e-07 1.5423994e-07 -1.4749817e-06 -389.31185 0 911432 -389.31185 -389.31185 5.9753766e-09 7.1092001e-08 9.6797433e-08 -1.499633e-07 -389.31185 0 Loop time of 0.677117 on 1 procs for 1063 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 = -389.310793764 -389.31185433 -389.31185433 Force two-norm initial, final = 0.386762 2.54605e-10 Force max component initial, final = 0.319442 1.81585e-10 Final line search alpha, max atom move = 1 1.81585e-10 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55915 | 0.55915 | 0.55915 | 0.0 | 82.58 Neigh | 0.020024 | 0.020024 | 0.020024 | 0.0 | 2.96 Comm | 0.023303 | 0.023303 | 0.023303 | 0.0 | 3.44 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.03 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.14 Other | | 0.07344 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 Neighbor list builds = 61 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 : 911432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911432 -389.30512 -389.30512 145.04978 278.07959 -22.353032 179.42278 -389.30512 0 911500 -389.30595 -389.30595 20.80606 28.093052 11.72128 22.603848 -389.30595 0 911600 -389.30624 -389.30624 4.408902 5.25508 3.4456285 4.5259975 -389.30624 0 911700 -389.30625 -389.30625 -0.10200577 -0.30536236 -0.073012934 0.072357985 -389.30625 0 911800 -389.30625 -389.30625 -0.089396716 -0.085202063 -0.093343097 -0.089644989 -389.30625 0 911900 -389.30625 -389.30625 -0.17755985 -0.14693052 -0.31302473 -0.072724289 -389.30625 0 912000 -389.30625 -389.30625 -0.010500231 -0.014522497 -0.011931063 -0.005047132 -389.30625 0 912100 -389.30625 -389.30625 -0.036210335 0.0056213366 -0.035399458 -0.078852885 -389.30625 0 912200 -389.30625 -389.30625 0.0028715507 0.0094503969 -0.0034396213 0.0026038764 -389.30625 0 912300 -389.30625 -389.30625 -3.1089918e-05 0.00017612173 -0.00010500848 -0.00016438301 -389.30625 0 912400 -389.30625 -389.30625 -1.6709953e-07 -4.1832467e-07 4.300448e-07 -5.1301871e-07 -389.30625 0 912500 -389.30625 -389.30625 1.0283363e-08 3.0448439e-09 1.5767991e-08 1.2037255e-08 -389.30625 0 912600 -389.30625 -389.30625 -7.6922231e-09 -1.6817518e-09 -1.3332448e-08 -8.06247e-09 -389.30625 0 912700 -389.30625 -389.30625 9.9843626e-09 1.3413478e-08 1.2987887e-08 3.5517225e-09 -389.30625 0 912775 -389.30625 -389.30625 -1.7718828e-09 -4.3572301e-09 -5.644732e-10 -3.93945e-10 -389.30625 0 Loop time of 0.866499 on 1 procs for 1343 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 = -389.305122239 -389.30624674 -389.30624674 Force two-norm initial, final = 0.405831 6.80713e-12 Force max component initial, final = 0.336865 5.28e-12 Final line search alpha, max atom move = 1 5.28e-12 Iterations, force evaluations = 1343 2686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72038 | 0.72038 | 0.72038 | 0.0 | 83.14 Neigh | 0.017526 | 0.017526 | 0.017526 | 0.0 | 2.02 Comm | 0.030034 | 0.030034 | 0.030034 | 0.0 | 3.47 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.03 Modify | 0.0011818 | 0.0011818 | 0.0011818 | 0.0 | 0.14 Other | | 0.09715 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14411 ave 14411 max 14411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14411 Ave neighs/atom = 124.233 Neighbor list builds = 52 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 : 912775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912775 -389.30556 -389.30556 49.229046 43.38782 -28.122204 132.42152 -389.30556 0 912800 -389.3058 -389.3058 -8.7197448 -8.6507613 -7.9159852 -9.592488 -389.3058 0 912900 -389.30605 -389.30605 -4.9266368 -6.349792 -3.1147218 -5.3153965 -389.30605 0 913000 -389.30608 -389.30608 0.42700814 0.21894225 1.211337 -0.14925489 -389.30608 0 913100 -389.30608 -389.30608 -0.022742534 0.036448577 -0.047521117 -0.057155061 -389.30608 0 913200 -389.30608 -389.30608 -1.6075739e-06 4.3301813e-06 1.9323765e-05 -2.8476668e-05 -389.30608 0 913300 -389.30608 -389.30608 1.0087125e-07 7.5776585e-08 5.2631049e-08 1.7420612e-07 -389.30608 0 913388 -389.30608 -389.30608 4.4289908e-08 6.2839171e-08 1.9767852e-08 5.02627e-08 -389.30608 0 Loop time of 0.480342 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 = -389.3055637 -389.306079587 -389.306079587 Force two-norm initial, final = 0.173895 1.02601e-10 Force max component initial, final = 0.160496 7.61972e-11 Final line search alpha, max atom move = 1 7.61972e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36968 | 0.36968 | 0.36968 | 0.0 | 76.96 Neigh | 0.040255 | 0.040255 | 0.040255 | 0.0 | 8.38 Comm | 0.018114 | 0.018114 | 0.018114 | 0.0 | 3.77 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.13 Other | | 0.05155 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14407 Ave neighs/atom = 124.198 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 : 913388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913388 -389.30719 -389.30719 44.317627 16.383485 -13.496396 130.06579 -389.30719 0 913400 -389.30731 -389.30731 11.327312 10.377987 10.153148 13.450802 -389.30731 0 913500 -389.30759 -389.30759 -5.6204159 -4.6653048 0.13101558 -12.326958 -389.30759 0 913600 -389.30759 -389.30759 0.12713814 0.075349019 0.077977167 0.22808823 -389.30759 0 913700 -389.30759 -389.30759 0.275264 0.2293482 0.13126291 0.46518087 -389.30759 0 913800 -389.30759 -389.30759 0.10941473 0.083237558 0.11707013 0.1279365 -389.30759 0 913900 -389.30759 -389.30759 6.4260029e-06 -0.00051566932 0.00085876111 -0.00032381378 -389.30759 0 914000 -389.30759 -389.30759 3.2478499e-07 1.0730013e-06 -2.0604549e-06 1.9618086e-06 -389.30759 0 914100 -389.30759 -389.30759 -5.6190463e-08 -6.7329186e-08 -4.2169055e-08 -5.9073149e-08 -389.30759 0 914113 -389.30759 -389.30759 1.9639752e-08 -1.5180035e-08 4.0439022e-08 3.3660269e-08 -389.30759 0 Loop time of 0.572558 on 1 procs for 725 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 = -389.307190965 -389.307593149 -389.307593149 Force two-norm initial, final = 0.160591 7.16904e-11 Force max component initial, final = 0.157696 4.90525e-11 Final line search alpha, max atom move = 1 4.90525e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44888 | 0.44888 | 0.44888 | 0.0 | 78.40 Neigh | 0.038785 | 0.038785 | 0.038785 | 0.0 | 6.77 Comm | 0.020982 | 0.020982 | 0.020982 | 0.0 | 3.66 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.14 Other | | 0.06298 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14382 Ave neighs/atom = 123.983 Neighbor list builds = 100 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 : 914113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914113 -389.31001 -389.31001 28.710765 31.3786 1.1900168 53.56368 -389.31001 0 914200 -389.31004 -389.31004 0.089033509 -0.47704642 -1.9162424 2.6603894 -389.31004 0 914300 -389.31004 -389.31004 -0.20396434 -0.51997605 -0.19300135 0.10108437 -389.31004 0 914400 -389.31004 -389.31004 -0.28548478 -0.19337316 -0.42761885 -0.23546233 -389.31004 0 914500 -389.31004 -389.31004 -0.0033377153 -0.010330943 0.0023891829 -0.0020713856 -389.31004 0 914565 -389.31004 -389.31004 0.00088096321 -0.0004368298 0.0024691624 0.00061055702 -389.31004 0 Loop time of 0.350873 on 1 procs for 452 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 = -389.310007317 -389.310043436 -389.310043436 Force two-norm initial, final = 0.0755139 6.46662e-06 Force max component initial, final = 0.064962 2.995e-06 Final line search alpha, max atom move = 1 2.995e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28875 | 0.28875 | 0.28875 | 0.0 | 82.29 Neigh | 0.008554 | 0.008554 | 0.008554 | 0.0 | 2.44 Comm | 0.01248 | 0.01248 | 0.01248 | 0.0 | 3.56 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.14 Other | | 0.04052 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 Neighbor list builds = 20 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 : 914565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914565 -389.31205 -389.31205 -31.500622 -5.7902502 -10.216664 -78.494952 -389.31205 0 914600 -389.31214 -389.31214 5.3746055 4.6644687 0.68364569 10.775702 -389.31214 0 914700 -389.31216 -389.31216 -0.065585005 -0.0824156 -0.075603753 -0.038735663 -389.31216 0 914800 -389.31216 -389.31216 -0.33565512 -0.37694119 -0.32663805 -0.30338611 -389.31216 0 914900 -389.31216 -389.31216 0.0002537767 0.00033169091 0.00051760476 -8.7965567e-05 -389.31216 0 914928 -389.31216 -389.31216 1.9109234e-06 5.0937273e-05 -6.6712267e-05 2.1507765e-05 -389.31216 0 Loop time of 0.277419 on 1 procs for 363 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 = -389.312050388 -389.312161762 -389.312161762 Force two-norm initial, final = 0.0978144 1.32491e-06 Force max component initial, final = 0.0952068 4.07583e-07 Final line search alpha, max atom move = 1 4.07583e-07 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21481 | 0.21481 | 0.21481 | 0.0 | 77.43 Neigh | 0.022426 | 0.022426 | 0.022426 | 0.0 | 8.08 Comm | 0.010246 | 0.010246 | 0.010246 | 0.0 | 3.69 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.13 Other | | 0.0295 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 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 : 914928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914928 -389.31557 -389.31557 -184.00408 -249.98393 -48.556095 -253.47223 -389.31557 0 915000 -389.31673 -389.31673 33.906584 28.011759 39.476745 34.231249 -389.31673 0 915100 -389.3168 -389.3168 0.29784855 0.22230906 0.28703015 0.38420646 -389.3168 0 915200 -389.3168 -389.3168 0.6869668 0.17345567 0.8207279 1.0667168 -389.3168 0 915300 -389.3168 -389.3168 -0.090519843 -0.085489982 -0.10723414 -0.078835404 -389.3168 0 915400 -389.3168 -389.3168 -0.065313738 -0.071245257 -0.061500727 -0.06319523 -389.3168 0 915500 -389.3168 -389.3168 -1.4951569e-05 0.00019436222 -0.00013658795 -0.00010262898 -389.3168 0 915600 -389.3168 -389.3168 -3.0257226e-08 3.5356373e-07 -4.7107132e-09 -4.396247e-07 -389.3168 0 915654 -389.3168 -389.3168 4.9542792e-08 -4.6705936e-07 -5.8264223e-08 6.7395196e-07 -389.3168 0 Loop time of 0.538553 on 1 procs for 726 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 = -389.315565286 -389.31679807 -389.31679807 Force two-norm initial, final = 0.439787 1.00059e-09 Force max component initial, final = 0.307405 8.17409e-10 Final line search alpha, max atom move = 1 8.17409e-10 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4391 | 0.4391 | 0.4391 | 0.0 | 81.53 Neigh | 0.020402 | 0.020402 | 0.020402 | 0.0 | 3.79 Comm | 0.018835 | 0.018835 | 0.018835 | 0.0 | 3.50 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.03 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.13 Other | | 0.05937 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14412 ave 14412 max 14412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14412 Ave neighs/atom = 124.241 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 : 915654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915654 -389.32663 -389.32663 -231.28798 -298.59445 -68.626753 -326.64273 -389.32663 0 915700 -389.3284 -389.3284 13.074281 -0.12863349 22.189678 17.161797 -389.3284 0 915800 -389.32888 -389.32888 0.20890794 1.1443588 -0.24791779 -0.26971721 -389.32888 0 915900 -389.32888 -389.32888 -0.027198568 -0.026511999 -0.037545048 -0.017538656 -389.32888 0 916000 -389.32888 -389.32888 -0.20126882 -0.38477948 -0.32687595 0.10784898 -389.32888 0 916035 -389.32888 -389.32888 0.01686585 0.019898657 0.01108597 0.019612922 -389.32888 0 Loop time of 0.296533 on 1 procs for 381 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 = -389.326634111 -389.328880011 -389.328880011 Force two-norm initial, final = 0.5487 6.6002e-05 Force max component initial, final = 0.395964 2.41092e-05 Final line search alpha, max atom move = 1 2.41092e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22343 | 0.22343 | 0.22343 | 0.0 | 75.35 Neigh | 0.031483 | 0.031483 | 0.031483 | 0.0 | 10.62 Comm | 0.011094 | 0.011094 | 0.011094 | 0.0 | 3.74 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.13 Other | | 0.03005 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 916035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916035 -389.34414 -389.34414 -188.67833 -189.26791 -62.094362 -314.67271 -389.34414 0 916100 -389.34584 -389.34584 3.8714239 9.4657095 14.817349 -12.668786 -389.34584 0 916200 -389.34618 -389.34618 1.1890863 0.78491737 0.99785738 1.7844842 -389.34618 0 916300 -389.34618 -389.34618 0.42311176 0.60749847 0.0068068745 0.65502995 -389.34618 0 916400 -389.34618 -389.34618 0.40681122 0.40430662 0.41230082 0.40382622 -389.34618 0 916500 -389.34618 -389.34618 0.0019147134 0.0039711197 0.0093331539 -0.0075601332 -389.34618 0 916600 -389.34618 -389.34618 -0.00058894938 -0.00062909852 0.0002144774 -0.001352227 -389.34618 0 916674 -389.34618 -389.34618 -0.0001984108 -0.00045414025 -0.00018066705 3.9574911e-05 -389.34618 0 Loop time of 0.515877 on 1 procs for 639 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.344135485 -389.346183117 -389.346183117 Force two-norm initial, final = 0.458267 1.10294e-06 Force max component initial, final = 0.381219 5.49876e-07 Final line search alpha, max atom move = 1 5.49876e-07 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38474 | 0.38474 | 0.38474 | 0.0 | 74.58 Neigh | 0.0578 | 0.0578 | 0.0578 | 0.0 | 11.20 Comm | 0.019772 | 0.019772 | 0.019772 | 0.0 | 3.83 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.12 Other | | 0.05281 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 Neighbor list builds = 142 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 : 916674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916674 -389.3629 -389.3629 -152.30556 -107.76279 -49.925269 -299.22862 -389.3629 0 916700 -389.36422 -389.36422 6.9892098 -69.386903 19.126012 71.228521 -389.36422 0 916800 -389.36463 -389.36463 0.88613004 0.54433361 1.0298358 1.0842207 -389.36463 0 916900 -389.36464 -389.36464 -0.30313779 -0.48985683 -0.23331382 -0.18624271 -389.36464 0 917000 -389.36464 -389.36464 -0.10667635 -0.32715865 -0.25107727 0.25820687 -389.36464 0 917100 -389.36464 -389.36464 -0.61217455 -0.69834214 -0.70635049 -0.43183102 -389.36464 0 917200 -389.36464 -389.36464 -0.0040203763 0.0156261 -0.017038066 -0.010649163 -389.36464 0 917300 -389.36464 -389.36464 -0.0033115243 -0.016457148 0.012368125 -0.0058455498 -389.36464 0 917303 -389.36464 -389.36464 0.0023007631 -0.00079105349 -0.00030603135 0.007999374 -389.36464 0 Loop time of 0.478351 on 1 procs for 629 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 = -389.362901914 -389.364639269 -389.364639269 Force two-norm initial, final = 0.398268 1.46988e-05 Force max component initial, final = 0.362323 9.6885e-06 Final line search alpha, max atom move = 1 9.6885e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38264 | 0.38264 | 0.38264 | 0.0 | 79.99 Neigh | 0.024726 | 0.024726 | 0.024726 | 0.0 | 5.17 Comm | 0.017276 | 0.017276 | 0.017276 | 0.0 | 3.61 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.13 Other | | 0.05296 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 917303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917303 -389.37961 -389.37961 -134.23137 -67.551422 -40.253018 -294.88967 -389.37961 0 917400 -389.38124 -389.38124 5.13944 4.745095 7.3894374 3.2837876 -389.38124 0 917500 -389.38125 -389.38125 0.98069219 0.9751398 0.56900129 1.3979355 -389.38125 0 917600 -389.38125 -389.38125 0.79598584 -0.046854631 1.0686918 1.3661204 -389.38125 0 917700 -389.38125 -389.38125 0.84807363 1.1548169 1.2944205 0.094983514 -389.38125 0 917800 -389.38125 -389.38125 0.012374924 -0.0081410831 0.0012139504 0.044051905 -389.38125 0 917867 -389.38125 -389.38125 -0.0026049423 -0.0049510189 0.00044118411 -0.0033049921 -389.38125 0 Loop time of 0.446939 on 1 procs for 564 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 = -389.379610388 -389.381248132 -389.381248132 Force two-norm initial, final = 0.379064 1.58881e-05 Force max component initial, final = 0.356929 5.98986e-06 Final line search alpha, max atom move = 1 5.98986e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34382 | 0.34382 | 0.34382 | 0.0 | 76.93 Neigh | 0.043162 | 0.043162 | 0.043162 | 0.0 | 9.66 Comm | 0.015361 | 0.015361 | 0.015361 | 0.0 | 3.44 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.13 Other | | 0.04394 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 917867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917867 -389.39271 -389.39271 -154.12152 -102.66808 -51.258312 -308.43817 -389.39271 0 917900 -389.39432 -389.39432 -15.161322 -9.1759787 -14.650149 -21.657838 -389.39432 0 918000 -389.39457 -389.39457 0.69070145 0.37226093 0.75081947 0.94902397 -389.39457 0 918100 -389.39458 -389.39458 -0.76494797 -0.54546168 -0.43508883 -1.3142934 -389.39458 0 918200 -389.39458 -389.39458 -0.094961201 -0.30323855 0.29028113 -0.27192619 -389.39458 0 918300 -389.39458 -389.39458 0.01058636 0.0048478469 0.041063647 -0.014152415 -389.39458 0 918400 -389.39458 -389.39458 -3.365772e-05 -9.9473776e-05 -3.3738899e-05 3.2239514e-05 -389.39458 0 918409 -389.39458 -389.39458 -0.00040745005 -0.00061358145 8.3118936e-05 -0.00069188763 -389.39458 0 Loop time of 0.413459 on 1 procs for 542 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 = -389.392711278 -389.394580833 -389.394580833 Force two-norm initial, final = 0.409268 1.12873e-06 Force max component initial, final = 0.373205 8.37329e-07 Final line search alpha, max atom move = 1 8.37329e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32343 | 0.32343 | 0.32343 | 0.0 | 78.23 Neigh | 0.030797 | 0.030797 | 0.030797 | 0.0 | 7.45 Comm | 0.015019 | 0.015019 | 0.015019 | 0.0 | 3.63 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.14 Other | | 0.04351 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 918409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918409 -389.40536 -389.40536 -235.95366 -241.89693 -100.6968 -365.26724 -389.40536 0 918500 -389.40808 -389.40808 -3.7984194 -11.99582 -2.7353001 3.3358619 -389.40808 0 918600 -389.40823 -389.40823 0.19639604 0.91750591 0.52227384 -0.85059164 -389.40823 0 918691 -389.40823 -389.40823 -0.021782668 -0.011666559 -0.024897044 -0.0287844 -389.40823 0 Loop time of 0.243096 on 1 procs for 282 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 = -389.40535739 -389.408231529 -389.408231529 Force two-norm initial, final = 0.556095 5.13027e-05 Force max component initial, final = 0.441811 3.48199e-05 Final line search alpha, max atom move = 1 3.48199e-05 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17022 | 0.17022 | 0.17022 | 0.0 | 70.02 Neigh | 0.038918 | 0.038918 | 0.038918 | 0.0 | 16.01 Comm | 0.0098476 | 0.0098476 | 0.0098476 | 0.0 | 4.05 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.13 Other | | 0.02376 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14509 ave 14509 max 14509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14509 Ave neighs/atom = 125.078 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 : 918691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918691 -389.42263 -389.42263 -315.10559 -267.97975 -108.46842 -568.86861 -389.42263 0 918700 -389.42557 -389.42557 132.8725 25.9729 131.17234 241.47225 -389.42557 0 918800 -389.42955 -389.42955 7.5553266 7.0555658 8.2946806 7.3157333 -389.42955 0 918900 -389.42965 -389.42965 1.3558518 0.029093091 2.41447 1.6239922 -389.42965 0 919000 -389.42965 -389.42965 1.7425592 1.1907876 0.29699674 3.7398934 -389.42965 0 919100 -389.42966 -389.42966 2.4355096 1.985962 2.0897146 3.2308523 -389.42966 0 919200 -389.42966 -389.42966 -0.20446384 0.069082623 -0.28907396 -0.39340019 -389.42966 0 919300 -389.42966 -389.42966 -0.16461517 -0.3437904 -0.35943015 0.20937505 -389.42966 0 919400 -389.42966 -389.42966 -0.14149984 -0.16965485 -0.16815136 -0.086693305 -389.42966 0 919500 -389.42966 -389.42966 -0.0031658705 -0.0047409349 -0.0055309918 0.00077431524 -389.42966 0 919510 -389.42966 -389.42966 -0.01815919 -0.018119163 -0.017369907 -0.0189885 -389.42966 0 Loop time of 0.638794 on 1 procs for 819 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 = -389.422632209 -389.429662503 -389.429662503 Force two-norm initial, final = 0.783722 4.25429e-05 Force max component initial, final = 0.687717 2.29671e-05 Final line search alpha, max atom move = 1 2.29671e-05 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49866 | 0.49866 | 0.49866 | 0.0 | 78.06 Neigh | 0.048087 | 0.048087 | 0.048087 | 0.0 | 7.53 Comm | 0.023363 | 0.023363 | 0.023363 | 0.0 | 3.66 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.12 Other | | 0.06772 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14555 ave 14555 max 14555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14555 Ave neighs/atom = 125.474 Neighbor list builds = 127 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 : 919510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919510 -389.45548 -389.45548 -343.03913 -208.58235 -126.27951 -694.25555 -389.45548 0 919600 -389.46253 -389.46253 34.597772 51.156761 35.933722 16.702832 -389.46253 0 919700 -389.463 -389.463 0.33503341 -0.24807072 -0.56782249 1.8209934 -389.463 0 919800 -389.463 -389.463 -0.86741865 -1.2146363 1.0344643 -2.4220839 -389.463 0 919900 -389.463 -389.463 0.58670367 1.5590691 0.10194265 0.099099268 -389.463 0 920000 -389.463 -389.463 0.098166357 -0.043818623 0.0662304 0.27208729 -389.463 0 920100 -389.463 -389.463 0.10755873 0.14143426 0.10615734 0.075084577 -389.463 0 920200 -389.463 -389.463 0.088646639 0.081676847 0.16076371 0.023499358 -389.463 0 920281 -389.463 -389.463 -0.0015512261 -0.0011331392 0.00028195611 -0.0038024953 -389.463 0 Loop time of 0.600642 on 1 procs for 771 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 = -389.455477686 -389.463003118 -389.463003118 Force two-norm initial, final = 0.9021 1.09937e-05 Force max component initial, final = 0.838509 4.59477e-06 Final line search alpha, max atom move = 1 4.59477e-06 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4687 | 0.4687 | 0.4687 | 0.0 | 78.03 Neigh | 0.046736 | 0.046736 | 0.046736 | 0.0 | 7.78 Comm | 0.02186 | 0.02186 | 0.02186 | 0.0 | 3.64 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.13 Other | | 0.06241 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14614 ave 14614 max 14614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14614 Ave neighs/atom = 125.983 Neighbor list builds = 128 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920281 -389.49335 -389.49335 -278.66231 -138.85394 -132.62232 -564.51068 -389.49335 0 920300 -389.49641 -389.49641 -18.58298 -23.902198 -19.367429 -12.479313 -389.49641 0 920400 -389.49763 -389.49763 0.83345392 1.7714974 -0.68968779 1.4185522 -389.49763 0 920500 -389.49764 -389.49764 -1.0171757 -1.652591 -0.77362888 -0.62530718 -389.49764 0 920600 -389.49764 -389.49764 -0.019267108 0.12860154 -0.28886229 0.10245942 -389.49764 0 920700 -389.49764 -389.49764 -0.034786503 -0.075832742 -0.0057084006 -0.022818367 -389.49764 0 920800 -389.49764 -389.49764 -0.00070031997 -0.0022396873 -0.00071336165 0.00085208904 -389.49764 0 920807 -389.49764 -389.49764 -0.0016633507 -0.0020327142 -0.0014296166 -0.0015277213 -389.49764 0 Loop time of 0.394137 on 1 procs for 526 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 = -389.493349946 -389.497643329 -389.497643329 Force two-norm initial, final = 0.732888 3.52545e-06 Force max component initial, final = 0.681249 2.45126e-06 Final line search alpha, max atom move = 1 2.45126e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30925 | 0.30925 | 0.30925 | 0.0 | 78.46 Neigh | 0.029302 | 0.029302 | 0.029302 | 0.0 | 7.43 Comm | 0.014069 | 0.014069 | 0.014069 | 0.0 | 3.57 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.03 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.14 Other | | 0.04085 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 920807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920807 -389.52408 -389.52408 -278.7097 -195.44824 -189.55292 -451.12794 -389.52408 0 920900 -389.52678 -389.52678 19.146971 19.83065 25.515634 12.09463 -389.52678 0 921000 -389.52681 -389.52681 0.42555207 0.023787617 1.5734298 -0.32056116 -389.52681 0 921100 -389.52681 -389.52681 -0.18011519 -0.32564521 -0.30824038 0.093540021 -389.52681 0 921200 -389.52681 -389.52681 -0.085938741 0.087812753 0.17447173 -0.52010071 -389.52681 0 921300 -389.52681 -389.52681 -1.6452727e-05 0.0036336725 -0.0035735523 -0.0001094783 -389.52681 0 921394 -389.52681 -389.52681 -2.2538761e-05 -4.3311487e-06 -5.1390623e-05 -1.1894512e-05 -389.52681 0 Loop time of 0.457863 on 1 procs for 587 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 = -389.524082517 -389.526809549 -389.526809549 Force two-norm initial, final = 0.647211 7.02015e-08 Force max component initial, final = 0.544126 6.19585e-08 Final line search alpha, max atom move = 1 6.19585e-08 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36175 | 0.36175 | 0.36175 | 0.0 | 79.01 Neigh | 0.030946 | 0.030946 | 0.030946 | 0.0 | 6.76 Comm | 0.016245 | 0.016245 | 0.016245 | 0.0 | 3.55 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.13 Other | | 0.04823 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 921394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921394 -389.54597 -389.54597 -228.10446 -193.47911 -185.86816 -304.96611 -389.54597 0 921400 -389.54672 -389.54672 -1.1317284 7.0168198 9.3101424 -19.722147 -389.54672 0 921500 -389.54716 -389.54716 -15.874586 -5.9549317 -22.310248 -19.358579 -389.54716 0 921600 -389.54718 -389.54718 0.33859358 -0.27358614 0.81630322 0.47306366 -389.54718 0 921700 -389.54718 -389.54718 0.90747461 0.2232353 0.49066021 2.0085283 -389.54718 0 921800 -389.54718 -389.54718 -0.0036055029 -0.00054509077 -0.018308714 0.0080372966 -389.54718 0 921878 -389.54718 -389.54718 -0.022947689 -0.019098901 -0.038827843 -0.010916325 -389.54718 0 Loop time of 0.378353 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 = -389.545965915 -389.547176547 -389.547176547 Force two-norm initial, final = 0.497252 6.62262e-05 Force max component initial, final = 0.367662 4.67977e-05 Final line search alpha, max atom move = 1 4.67977e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29671 | 0.29671 | 0.29671 | 0.0 | 78.42 Neigh | 0.02777 | 0.02777 | 0.02777 | 0.0 | 7.34 Comm | 0.013602 | 0.013602 | 0.013602 | 0.0 | 3.60 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.14 Other | | 0.03965 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 921878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921878 -389.55462 -389.55462 -131.67477 -134.72395 -129.38319 -130.91719 -389.55462 0 921900 -389.55479 -389.55479 -7.2597083 -16.64907 2.3221273 -7.4521823 -389.55479 0 922000 -389.55482 -389.55482 -0.93954663 -2.1221484 -0.47999305 -0.21649841 -389.55482 0 922100 -389.55482 -389.55482 0.38210775 0.54024704 -0.13668119 0.74275739 -389.55482 0 922200 -389.55482 -389.55482 0.013179066 -0.046759161 0.19599903 -0.10970267 -389.55482 0 922300 -389.55482 -389.55482 -0.0047238976 -0.0035341291 -0.0049220995 -0.0057154643 -389.55482 0 922382 -389.55482 -389.55482 -0.020654513 -0.022351482 -0.019320718 -0.020291338 -389.55482 0 Loop time of 0.373561 on 1 procs for 504 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 = -389.554615333 -389.55481862 -389.55481862 Force two-norm initial, final = 0.277158 4.33241e-05 Force max component initial, final = 0.162365 2.69337e-05 Final line search alpha, max atom move = 1 2.69337e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31009 | 0.31009 | 0.31009 | 0.0 | 83.01 Neigh | 0.0078447 | 0.0078447 | 0.0078447 | 0.0 | 2.10 Comm | 0.012849 | 0.012849 | 0.012849 | 0.0 | 3.44 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.03 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.14 Other | | 0.04214 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 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 : 922382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922382 -389.54831 -389.54831 -36.340861 -70.963492 -71.978214 33.919124 -389.54831 0 922400 -389.54834 -389.54834 -0.60966181 -0.1001368 -0.90554932 -0.82329932 -389.54834 0 922500 -389.54834 -389.54834 -0.010739789 -0.031384655 -0.010172077 0.0093373645 -389.54834 0 922600 -389.54834 -389.54834 -0.011783105 0.00022411925 0.0010195599 -0.036592994 -389.54834 0 922673 -389.54834 -389.54834 0.0030890768 0.0040172776 0.0044357778 0.00081417499 -389.54834 0 Loop time of 0.230372 on 1 procs for 291 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 = -389.548305082 -389.548337674 -389.548337674 Force two-norm initial, final = 0.129403 1.03102e-05 Force max component initial, final = 0.08673 5.34502e-06 Final line search alpha, max atom move = 1 5.34502e-06 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19068 | 0.19068 | 0.19068 | 0.0 | 82.77 Neigh | 0.0048349 | 0.0048349 | 0.0048349 | 0.0 | 2.10 Comm | 0.0079262 | 0.0079262 | 0.0079262 | 0.0 | 3.44 Output | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.02 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.15 Other | | 0.02653 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14619 ave 14619 max 14619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14619 Ave neighs/atom = 126.026 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 : 922673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922673 -389.52911 -389.52911 47.617657 -2.6407393 -26.295929 171.78964 -389.52911 0 922700 -389.52948 -389.52948 25.76709 14.786359 4.9645401 57.550371 -389.52948 0 922800 -389.52953 -389.52953 -5.3036381 -4.4211265 -6.301488 -5.1882997 -389.52953 0 922900 -389.52953 -389.52953 -0.074211124 0.073364094 -0.17416249 -0.12183497 -389.52953 0 923000 -389.52953 -389.52953 -0.061266285 -0.071906513 -0.049834871 -0.06205747 -389.52953 0 923100 -389.52953 -389.52953 -1.0987686e-05 -4.3996815e-05 -2.9277756e-05 4.0311513e-05 -389.52953 0 923200 -389.52953 -389.52953 4.1874138e-07 -1.5742884e-06 1.8176463e-06 1.0128663e-06 -389.52953 0 923281 -389.52953 -389.52953 -2.3667775e-09 -7.7732351e-09 2.9413422e-09 -2.2684397e-09 -389.52953 0 Loop time of 0.445398 on 1 procs for 608 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 = -389.529111676 -389.529532913 -389.529532913 Force two-norm initial, final = 0.217182 2.54343e-11 Force max component initial, final = 0.206989 9.36721e-12 Final line search alpha, max atom move = 1 9.36721e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36007 | 0.36007 | 0.36007 | 0.0 | 80.84 Neigh | 0.020558 | 0.020558 | 0.020558 | 0.0 | 4.62 Comm | 0.015715 | 0.015715 | 0.015715 | 0.0 | 3.53 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.13 Other | | 0.04835 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14617 ave 14617 max 14617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14617 Ave neighs/atom = 126.009 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 : 923281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923281 -389.50151 -389.50151 122.49739 85.192848 7.7902859 274.50903 -389.50151 0 923300 -389.50235 -389.50235 -5.9194015 -4.3998975 -7.8288555 -5.5294515 -389.50235 0 923400 -389.50252 -389.50252 6.5035453 5.8597698 4.4014936 9.2493724 -389.50252 0 923500 -389.50253 -389.50253 0.0018173607 0.26656716 -0.0076338442 -0.25348124 -389.50253 0 923600 -389.50253 -389.50253 0.013807393 -0.11275419 0.068271514 0.085904854 -389.50253 0 923690 -389.50253 -389.50253 0.074187505 0.081170676 0.069505445 0.071886393 -389.50253 0 Loop time of 0.306875 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 = -389.501506185 -389.502525668 -389.502525668 Force two-norm initial, final = 0.35751 0.000157314 Force max component initial, final = 0.330782 9.78276e-05 Final line search alpha, max atom move = 1 9.78276e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24336 | 0.24336 | 0.24336 | 0.0 | 79.30 Neigh | 0.018787 | 0.018787 | 0.018787 | 0.0 | 6.12 Comm | 0.011343 | 0.011343 | 0.011343 | 0.0 | 3.70 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.13 Other | | 0.03293 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923690 -389.47136 -389.47136 199.26168 211.14185 35.427969 351.21521 -389.47136 0 923700 -389.47255 -389.47255 9.0573492 -122.56108 211.29594 -61.562813 -389.47255 0 923800 -389.47303 -389.47303 -1.2462877 0.95265524 -0.84980502 -3.8417132 -389.47303 0 923900 -389.47303 -389.47303 -0.48194904 -0.15327813 -0.15189311 -1.1406759 -389.47303 0 924000 -389.47304 -389.47304 -0.60722512 -1.5547678 0.15995117 -0.42685872 -389.47304 0 924100 -389.47304 -389.47304 0.36324105 0.97934931 -0.092643181 0.20301703 -389.47304 0 924200 -389.47304 -389.47304 -0.02425583 -0.018100945 -0.01436393 -0.040302615 -389.47304 0 924296 -389.47304 -389.47304 0.0042366769 0.0044909749 0.0039843665 0.0042346894 -389.47304 0 Loop time of 0.439625 on 1 procs for 606 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.4713622 -389.473037254 -389.473037254 Force two-norm initial, final = 0.507558 1.01605e-05 Force max component initial, final = 0.423295 5.41358e-06 Final line search alpha, max atom move = 1 5.41358e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35822 | 0.35822 | 0.35822 | 0.0 | 81.48 Neigh | 0.017841 | 0.017841 | 0.017841 | 0.0 | 4.06 Comm | 0.015202 | 0.015202 | 0.015202 | 0.0 | 3.46 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.14 Other | | 0.04766 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 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 : 924296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924296 -389.44549 -389.44549 279.02465 364.89421 57.991818 414.18793 -389.44549 0 924300 -389.44588 -389.44588 -67.18066 -23.748401 -377.52632 199.73274 -389.44588 0 924400 -389.44786 -389.44786 6.1392998 10.146787 17.995506 -9.724394 -389.44786 0 924500 -389.44787 -389.44787 -0.59197206 0.017406585 -0.62673391 -1.1665889 -389.44787 0 924600 -389.44787 -389.44787 -0.095243755 -0.12078589 -0.11135424 -0.053591137 -389.44787 0 924700 -389.44787 -389.44787 0.011086834 0.11895305 -0.066592144 -0.019100401 -389.44787 0 924800 -389.44787 -389.44787 9.0772062e-05 0.00014898524 4.1267385e-05 8.2063556e-05 -389.44787 0 924833 -389.44787 -389.44787 -7.7445285e-06 -2.690428e-06 6.8988552e-05 -8.953171e-05 -389.44787 0 Loop time of 0.428715 on 1 procs for 537 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 = -389.445492715 -389.447870909 -389.447870909 Force two-norm initial, final = 0.680021 3.12786e-07 Force max component initial, final = 0.499354 1.07947e-07 Final line search alpha, max atom move = 1 1.07947e-07 Iterations, force evaluations = 537 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34519 | 0.34519 | 0.34519 | 0.0 | 80.52 Neigh | 0.020396 | 0.020396 | 0.020396 | 0.0 | 4.76 Comm | 0.015191 | 0.015191 | 0.015191 | 0.0 | 3.54 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.14 Other | | 0.0472 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14554 ave 14554 max 14554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14554 Ave neighs/atom = 125.466 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 : 924833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924833 -389.42925 -389.42925 295.05609 393.8638 54.605546 436.69892 -389.42925 0 924900 -389.43167 -389.43167 -4.5818448 0.10510839 -9.8263214 -4.0243213 -389.43167 0 925000 -389.4318 -389.4318 0.12536988 0.11743945 0.062693654 0.19597653 -389.4318 0 925100 -389.4318 -389.4318 0.016736575 0.21444969 -0.039661763 -0.12457821 -389.4318 0 925165 -389.4318 -389.4318 -0.0058085716 -0.0063994084 -0.0047132931 -0.0063130132 -389.4318 0 Loop time of 0.255522 on 1 procs for 332 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 = -389.429245584 -389.43180438 -389.43180438 Force two-norm initial, final = 0.721348 1.22976e-05 Force max component initial, final = 0.526747 7.7206e-06 Final line search alpha, max atom move = 1 7.7206e-06 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19683 | 0.19683 | 0.19683 | 0.0 | 77.03 Neigh | 0.022331 | 0.022331 | 0.022331 | 0.0 | 8.74 Comm | 0.0094934 | 0.0094934 | 0.0094934 | 0.0 | 3.72 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.13 Other | | 0.02648 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 59 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 : 925165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925165 -389.42128 -389.42128 268.0455 325.17651 38.148841 440.81114 -389.42128 0 925200 -389.42329 -389.42329 -9.0063817 -13.194468 25.583278 -39.407955 -389.42329 0 925300 -389.42383 -389.42383 -2.7612433 -4.7458611 -2.6926472 -0.84522152 -389.42383 0 925400 -389.42384 -389.42384 0.10565619 1.2613426 -1.2746669 0.33029286 -389.42384 0 925500 -389.42384 -389.42384 0.00055165926 0.0014345557 -0.011624219 0.011844641 -389.42384 0 925587 -389.42384 -389.42384 4.5403337e-05 4.3042119e-05 3.0441596e-05 6.2726297e-05 -389.42384 0 Loop time of 0.332305 on 1 procs for 422 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.421276489 -389.423835879 -389.423835879 Force two-norm initial, final = 0.669468 1.01094e-07 Force max component initial, final = 0.531994 7.56911e-08 Final line search alpha, max atom move = 1 7.56911e-08 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25729 | 0.25729 | 0.25729 | 0.0 | 77.42 Neigh | 0.027885 | 0.027885 | 0.027885 | 0.0 | 8.39 Comm | 0.012065 | 0.012065 | 0.012065 | 0.0 | 3.63 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.13 Other | | 0.03457 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14579 ave 14579 max 14579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14579 Ave neighs/atom = 125.681 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 : 925587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925587 -389.42117 -389.42117 241.96788 239.48191 40.991547 445.4302 -389.42117 0 925600 -389.42249 -389.42249 92.410951 93.343128 147.63314 36.256589 -389.42249 0 925700 -389.42365 -389.42365 12.972986 4.1455811 28.452934 6.3204425 -389.42365 0 925800 -389.42373 -389.42373 -1.3628621 -0.78211013 -2.6396938 -0.66678251 -389.42373 0 925900 -389.42373 -389.42373 -1.7963031 -0.63486027 -3.6724948 -1.0815542 -389.42373 0 926000 -389.42373 -389.42373 0.030866682 0.15617123 0.081497745 -0.14506893 -389.42373 0 926100 -389.42373 -389.42373 0.024257253 -0.37098675 0.22550374 0.21825477 -389.42373 0 926200 -389.42373 -389.42373 0.00052972031 0.00065180381 -0.002011925 0.0029492821 -389.42373 0 926300 -389.42373 -389.42373 3.1052734e-06 3.3603307e-06 2.6761205e-06 3.2793689e-06 -389.42373 0 926363 -389.42373 -389.42373 1.5869503e-08 -2.638849e-08 1.8941889e-08 5.5055111e-08 -389.42373 0 Loop time of 0.631228 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 = -389.421172327 -389.423731737 -389.423731737 Force two-norm initial, final = 0.617553 4.4153e-09 Force max component initial, final = 0.537877 1.0989e-09 Final line search alpha, max atom move = 1 1.0989e-09 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48926 | 0.48926 | 0.48926 | 0.0 | 77.51 Neigh | 0.049593 | 0.049593 | 0.049593 | 0.0 | 7.86 Comm | 0.02327 | 0.02327 | 0.02327 | 0.0 | 3.69 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.14 Other | | 0.0681 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14513 ave 14513 max 14513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14513 Ave neighs/atom = 125.112 Neighbor list builds = 131 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 : 926363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926363 -389.42359 -389.42359 146.42787 38.272982 31.498127 369.51249 -389.42359 0 926400 -389.42479 -389.42479 17.85214 26.338042 8.376917 18.841462 -389.42479 0 926500 -389.42509 -389.42509 -1.3906863 -1.6046408 -1.325421 -1.2419972 -389.42509 0 926600 -389.42509 -389.42509 0.76385695 0.76591038 0.79955348 0.72610699 -389.42509 0 926695 -389.42509 -389.42509 -0.024018139 -0.029869226 -0.0097560989 -0.032429093 -389.42509 0 Loop time of 0.258856 on 1 procs for 332 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 = -389.423592609 -389.42508994 -389.42508994 Force two-norm initial, final = 0.453161 5.53129e-05 Force max component initial, final = 0.446466 3.91681e-05 Final line search alpha, max atom move = 1 3.91681e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19933 | 0.19933 | 0.19933 | 0.0 | 77.00 Neigh | 0.022743 | 0.022743 | 0.022743 | 0.0 | 8.79 Comm | 0.0095093 | 0.0095093 | 0.0095093 | 0.0 | 3.67 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.13 Other | | 0.02689 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 926695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926695 -389.42325 -389.42325 106.44555 31.425928 21.105013 266.80572 -389.42325 0 926700 -389.42339 -389.42339 181.25776 108.9113 111.3533 323.50867 -389.42339 0 926800 -389.42389 -389.42389 0.17935758 0.82232874 -0.56078905 0.27653304 -389.42389 0 926900 -389.42389 -389.42389 0.84285666 1.5066422 0.62036899 0.40155884 -389.42389 0 927000 -389.42389 -389.42389 0.73468706 0.78687617 1.1420898 0.27509523 -389.42389 0 927100 -389.4239 -389.4239 0.25070549 0.027139942 0.17509156 0.54988497 -389.4239 0 927182 -389.4239 -389.4239 -0.005741298 -0.0044602805 -0.0062812718 -0.0064823418 -389.4239 0 Loop time of 0.376168 on 1 procs for 487 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.423253151 -389.423895882 -389.423895882 Force two-norm initial, final = 0.327316 3.68665e-05 Force max component initial, final = 0.322496 7.83356e-06 Final line search alpha, max atom move = 1 7.83356e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29666 | 0.29666 | 0.29666 | 0.0 | 78.86 Neigh | 0.023983 | 0.023983 | 0.023983 | 0.0 | 6.38 Comm | 0.013724 | 0.013724 | 0.013724 | 0.0 | 3.65 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.15 Other | | 0.04117 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 927182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927182 -389.41858 -389.41858 90.37119 27.388254 20.562973 223.16234 -389.41858 0 927200 -389.41883 -389.41883 11.205154 13.511525 13.582759 6.5211774 -389.41883 0 927300 -389.41902 -389.41902 -3.1996808 -1.5732199 -6.3234938 -1.7023288 -389.41902 0 927400 -389.41902 -389.41902 1.0636305 0.93837303 0.72768608 1.5248325 -389.41902 0 927500 -389.41902 -389.41902 0.28308736 0.13682834 0.28134119 0.43109256 -389.41902 0 927600 -389.41902 -389.41902 -0.04761122 0.096631714 -0.056416239 -0.18304914 -389.41902 0 927700 -389.41902 -389.41902 -0.035026693 0.058475734 -0.057725711 -0.1058301 -389.41902 0 927800 -389.41902 -389.41902 0.018327486 0.043557493 0.016866668 -0.0054417039 -389.41902 0 927900 -389.41902 -389.41902 -0.01177794 -0.012011407 -0.011801187 -0.011521225 -389.41902 0 928000 -389.41902 -389.41902 0.0014738322 0.001461778 0.0015760092 0.0013837095 -389.41902 0 928040 -389.41902 -389.41902 -0.00011951971 -0.00037848585 -0.00028665446 0.00030658117 -389.41902 0 Loop time of 0.661569 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 = -389.418575548 -389.4190193 -389.4190193 Force two-norm initial, final = 0.274091 6.88615e-07 Force max component initial, final = 0.269809 4.57741e-07 Final line search alpha, max atom move = 1 4.57741e-07 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53458 | 0.53458 | 0.53458 | 0.0 | 80.81 Neigh | 0.027272 | 0.027272 | 0.027272 | 0.0 | 4.12 Comm | 0.023582 | 0.023582 | 0.023582 | 0.0 | 3.56 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.03 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.14 Other | | 0.07502 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 928040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928040 -389.41161 -389.41161 28.353355 -115.47077 22.520613 178.01022 -389.41161 0 928100 -389.41186 -389.41186 8.0107048 16.955731 8.811822 -1.735438 -389.41186 0 928200 -389.41188 -389.41188 -0.016782973 -0.035045127 -0.04109948 0.025795689 -389.41188 0 928300 -389.41188 -389.41188 -0.099718386 -0.15816379 -0.0085472714 -0.1324441 -389.41188 0 928400 -389.41188 -389.41188 -0.066618529 -0.14594019 0.48698791 -0.54090331 -389.41188 0 928500 -389.41188 -389.41188 0.0040917426 0.0042949803 -0.00052862486 0.0085088722 -389.41188 0 928556 -389.41188 -389.41188 -3.4843086e-05 -0.00014104863 0.00063649768 -0.0005999783 -389.41188 0 Loop time of 0.409429 on 1 procs for 516 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 = -389.411606968 -389.411884941 -389.411884941 Force two-norm initial, final = 0.259158 1.14254e-06 Force max component initial, final = 0.215266 7.69816e-07 Final line search alpha, max atom move = 1 7.69816e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32775 | 0.32775 | 0.32775 | 0.0 | 80.05 Neigh | 0.021167 | 0.021167 | 0.021167 | 0.0 | 5.17 Comm | 0.014579 | 0.014579 | 0.014579 | 0.0 | 3.56 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.14 Other | | 0.04528 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 928556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928556 -389.40704 -389.40704 -61.339265 -271.42952 23.207867 64.203855 -389.40704 0 928600 -389.40725 -389.40725 -1.1191993 -1.5553857 -0.62187156 -1.1803406 -389.40725 0 928700 -389.40725 -389.40725 0.00010480371 -0.00042247309 0.0074198431 -0.0066829589 -389.40725 0 928800 -389.40725 -389.40725 3.5270696e-05 0.00012703545 5.6094263e-05 -7.7317626e-05 -389.40725 0 928838 -389.40725 -389.40725 -1.2114467e-05 -1.0614311e-05 -2.8052733e-05 2.3236434e-06 -389.40725 0 Loop time of 0.230267 on 1 procs for 282 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 = -389.407042637 -389.407252611 -389.407252611 Force two-norm initial, final = 0.340571 2.33734e-07 Force max component initial, final = 0.328274 4.99133e-08 Final line search alpha, max atom move = 1 4.99133e-08 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1892 | 0.1892 | 0.1892 | 0.0 | 82.16 Neigh | 0.0060143 | 0.0060143 | 0.0060143 | 0.0 | 2.61 Comm | 0.008013 | 0.008013 | 0.008013 | 0.0 | 3.48 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.03 Modify | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.15 Other | | 0.02665 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 928838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928838 -389.40611 -389.40611 -110.22804 -296.92836 22.228291 -55.984064 -389.40611 0 928900 -389.40649 -389.40649 0.72954117 8.2859194 -7.7148285 1.6175326 -389.40649 0 929000 -389.40649 -389.40649 0.077876871 0.081473362 0.077544508 0.074612744 -389.40649 0 929100 -389.40649 -389.40649 -0.00027780222 0.0010306992 -0.0005859763 -0.0012781296 -389.40649 0 929200 -389.40649 -389.40649 1.5478711e-07 -1.043946e-06 -1.0878151e-06 2.5961224e-06 -389.40649 0 929295 -389.40649 -389.40649 -1.1624793e-08 -2.7332528e-07 3.3461836e-07 -9.6167458e-08 -389.40649 0 Loop time of 0.358741 on 1 procs for 457 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 = -389.406109346 -389.406489669 -389.406489669 Force two-norm initial, final = 0.369632 5.38278e-10 Force max component initial, final = 0.359084 4.04514e-10 Final line search alpha, max atom move = 1 4.04514e-10 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2965 | 0.2965 | 0.2965 | 0.0 | 82.65 Neigh | 0.0078099 | 0.0078099 | 0.0078099 | 0.0 | 2.18 Comm | 0.012407 | 0.012407 | 0.012407 | 0.0 | 3.46 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.15 Other | | 0.04141 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 929295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929295 -389.4107 -389.4107 -189.07813 -389.90429 6.2574914 -183.58759 -389.4107 0 929300 -389.41131 -389.41131 -154.72534 -29.572876 -281.65827 -152.94488 -389.41131 0 929400 -389.4116 -389.4116 1.4054356 0.77263687 1.971019 1.4726508 -389.4116 0 929500 -389.4116 -389.4116 -0.72815388 -0.61265351 -1.2512521 -0.32055608 -389.4116 0 929600 -389.4116 -389.4116 -0.079664653 -0.28646647 -0.20692705 0.25439957 -389.4116 0 929700 -389.4116 -389.4116 -0.0020757873 -0.16664758 0.075851478 0.084568736 -389.4116 0 929800 -389.4116 -389.4116 -0.02203408 -0.020829735 0.010099116 -0.055371622 -389.4116 0 929900 -389.4116 -389.4116 0.006323958 0.020731991 6.6316285e-05 -0.0018264335 -389.4116 0 929931 -389.4116 -389.4116 -0.0013500642 -0.00084716186 -0.003051495 -0.00015153573 -389.4116 0 Loop time of 0.475027 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 = -389.410698621 -389.411603804 -389.411603804 Force two-norm initial, final = 0.52562 6.33401e-06 Force max component initial, final = 0.471433 3.6875e-06 Final line search alpha, max atom move = 1 3.6875e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38736 | 0.38736 | 0.38736 | 0.0 | 81.55 Neigh | 0.017054 | 0.017054 | 0.017054 | 0.0 | 3.59 Comm | 0.016625 | 0.016625 | 0.016625 | 0.0 | 3.50 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.14 Other | | 0.05318 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 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 : 929931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929931 -389.42155 -389.42155 -154.0477 -295.3204 25.483379 -192.30608 -389.42155 0 930000 -389.42231 -389.42231 0.20108124 1.2168246 -1.0526565 0.43907558 -389.42231 0 930100 -389.42232 -389.42232 0.057798056 -0.0017318244 0.083518584 0.091607407 -389.42232 0 930200 -389.42232 -389.42232 -0.0010508646 -0.012539066 -0.0024220834 0.011808556 -389.42232 0 930300 -389.42232 -389.42232 5.097683e-05 0.00033453202 -0.00024309596 6.1494431e-05 -389.42232 0 930381 -389.42232 -389.42232 -1.9060557e-09 -4.513712e-08 7.0801721e-08 -3.1382769e-08 -389.42232 0 Loop time of 0.358908 on 1 procs for 450 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 = -389.421546817 -389.422320631 -389.422320631 Force two-norm initial, final = 0.43169 4.23101e-10 Force max component initial, final = 0.356959 1.01601e-10 Final line search alpha, max atom move = 1 1.01601e-10 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28259 | 0.28259 | 0.28259 | 0.0 | 78.74 Neigh | 0.022511 | 0.022511 | 0.022511 | 0.0 | 6.27 Comm | 0.013125 | 0.013125 | 0.013125 | 0.0 | 3.66 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.13 Other | | 0.04013 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14537 ave 14537 max 14537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14537 Ave neighs/atom = 125.319 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 : 930381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930381 -389.43405 -389.43405 -75.673507 -152.30455 62.488918 -137.20488 -389.43405 0 930400 -389.43438 -389.43438 -4.9909174 -5.9078897 -5.5469247 -3.5179377 -389.43438 0 930500 -389.43443 -389.43443 0.060765178 0.56066056 -0.48128102 0.10291599 -389.43443 0 930600 -389.43443 -389.43443 0.055146549 0.044025741 0.059675437 0.061738468 -389.43443 0 930643 -389.43443 -389.43443 -0.0069853907 -0.0010231759 -0.030041015 0.010108019 -389.43443 0 Loop time of 0.201837 on 1 procs for 262 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 = -389.434048749 -389.434428323 -389.434428323 Force two-norm initial, final = 0.26263 6.21579e-05 Force max component initial, final = 0.184045 3.62899e-05 Final line search alpha, max atom move = 1 3.62899e-05 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1588 | 0.1588 | 0.1588 | 0.0 | 78.68 Neigh | 0.012982 | 0.012982 | 0.012982 | 0.0 | 6.43 Comm | 0.0073659 | 0.0073659 | 0.0073659 | 0.0 | 3.65 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.03 Modify | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.14 Other | | 0.02236 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 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 : 930643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930643 -389.44422 -389.44422 2.1313575 -37.849794 104.97367 -60.729804 -389.44422 0 930700 -389.44431 -389.44431 1.4035806 1.3182751 0.90558911 1.9868777 -389.44431 0 930800 -389.44431 -389.44431 0.63985914 -0.13547317 0.65525147 1.3997991 -389.44431 0 930900 -389.44431 -389.44431 0.72509669 0.57067024 1.5271084 0.077511426 -389.44431 0 931000 -389.44431 -389.44431 -2.0562746 0.12064576 -2.0531778 -4.2362916 -389.44431 0 931100 -389.44431 -389.44431 -0.0093709097 -0.0051804024 -0.011320098 -0.011612228 -389.44431 0 931200 -389.44431 -389.44431 -0.0017353248 -0.0024522336 -0.0016093266 -0.0011444141 -389.44431 0 931300 -389.44431 -389.44431 -0.0027356487 -0.0059792617 0.002758381 -0.0049860655 -389.44431 0 931319 -389.44431 -389.44431 0.0025515948 0.0021677719 0.0037851607 0.001701852 -389.44431 0 Loop time of 0.516574 on 1 procs for 676 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.444222861 -389.4443096 -389.4443096 Force two-norm initial, final = 0.154767 5.75729e-06 Force max component initial, final = 0.126832 4.5725e-06 Final line search alpha, max atom move = 1 4.5725e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42381 | 0.42381 | 0.42381 | 0.0 | 82.04 Neigh | 0.013169 | 0.013169 | 0.013169 | 0.0 | 2.55 Comm | 0.018353 | 0.018353 | 0.018353 | 0.0 | 3.55 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.15 Other | | 0.06031 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 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 : 931319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931319 -389.45008 -389.45008 76.89785 52.389399 151.31632 26.987831 -389.45008 0 931400 -389.4501 -389.4501 -0.59578937 -0.38955106 -0.8639067 -0.53391036 -389.4501 0 931500 -389.4501 -389.4501 -0.019008454 -0.026999473 -0.011091992 -0.018933895 -389.4501 0 931600 -389.4501 -389.4501 -0.0010300045 -0.0015152891 -0.00095023287 -0.00062449145 -389.4501 0 931651 -389.4501 -389.4501 4.6436887e-06 -4.2868729e-05 -1.0262791e-05 6.7062586e-05 -389.4501 0 Loop time of 0.255653 on 1 procs for 332 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.450075794 -389.450102202 -389.450102202 Force two-norm initial, final = 0.196355 1.0825e-07 Force max component initial, final = 0.182821 8.10369e-08 Final line search alpha, max atom move = 1 8.10369e-08 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2116 | 0.2116 | 0.2116 | 0.0 | 82.77 Neigh | 0.0044613 | 0.0044613 | 0.0044613 | 0.0 | 1.75 Comm | 0.0089762 | 0.0089762 | 0.0089762 | 0.0 | 3.51 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.13 Other | | 0.03022 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 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 : 931651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931651 -389.45155 -389.45155 128.72188 115.58682 189.87506 80.703744 -389.45155 0 931700 -389.45176 -389.45176 -3.3534676 0.79420281 -8.0793563 -2.7752492 -389.45176 0 931800 -389.45177 -389.45177 0.10825072 0.28106579 0.65074355 -0.60705717 -389.45177 0 931900 -389.45177 -389.45177 -0.20665722 -0.18341321 -0.2902841 -0.14627433 -389.45177 0 931944 -389.45177 -389.45177 0.0074890463 0.0031159477 0.010059316 0.0092918749 -389.45177 0 Loop time of 0.21611 on 1 procs for 293 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.451553974 -389.451772588 -389.451772588 Force two-norm initial, final = 0.287724 2.93585e-05 Force max component initial, final = 0.229432 1.21554e-05 Final line search alpha, max atom move = 1 1.21554e-05 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17349 | 0.17349 | 0.17349 | 0.0 | 80.28 Neigh | 0.010993 | 0.010993 | 0.010993 | 0.0 | 5.09 Comm | 0.0076847 | 0.0076847 | 0.0076847 | 0.0 | 3.56 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.15 Other | | 0.02358 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 931944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931944 -389.44978 -389.44978 116.32531 116.49462 182.50354 49.977777 -389.44978 0 932000 -389.45009 -389.45009 -2.1284624 -3.3579856 -4.0523161 1.0249147 -389.45009 0 932100 -389.4501 -389.4501 0.00053019688 -0.0076422117 -0.02149924 0.030732043 -389.4501 0 932136 -389.4501 -389.4501 0.00033809058 0.013718363 -0.0065925773 -0.0061115142 -389.4501 0 Loop time of 0.14177 on 1 procs for 192 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.449777301 -389.450099585 -389.450099585 Force two-norm initial, final = 0.272656 2.45689e-05 Force max component initial, final = 0.220571 1.65827e-05 Final line search alpha, max atom move = 1 1.65827e-05 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11284 | 0.11284 | 0.11284 | 0.0 | 79.60 Neigh | 0.0081961 | 0.0081961 | 0.0081961 | 0.0 | 5.78 Comm | 0.005137 | 0.005137 | 0.005137 | 0.0 | 3.62 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.02 Modify | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.15 Other | | 0.01534 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 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 : 932136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932136 -389.44387 -389.44387 48.768011 48.417324 115.51108 -17.624366 -389.44387 0 932200 -389.44413 -389.44413 0.14456512 0.15677013 -0.028002573 0.3049278 -389.44413 0 932300 -389.44414 -389.44414 -0.008819129 -0.024847599 0.027925435 -0.029535222 -389.44414 0 932400 -389.44414 -389.44414 -0.00076448747 0.00076025691 -0.0022927553 -0.00076096404 -389.44414 0 932500 -389.44414 -389.44414 1.187505e-07 3.349963e-05 -5.5993886e-05 2.2850507e-05 -389.44414 0 932551 -389.44414 -389.44414 -1.4647372e-07 1.1835535e-07 -2.7784069e-07 -2.799358e-07 -389.44414 0 Loop time of 0.296752 on 1 procs for 415 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 = -389.443870725 -389.44413501 -389.44413501 Force two-norm initial, final = 0.160731 6.08763e-10 Force max component initial, final = 0.139633 3.38442e-10 Final line search alpha, max atom move = 1 3.38442e-10 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.245 | 0.245 | 0.245 | 0.0 | 82.56 Neigh | 0.0080152 | 0.0080152 | 0.0080152 | 0.0 | 2.70 Comm | 0.010211 | 0.010211 | 0.010211 | 0.0 | 3.44 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.13 Other | | 0.03305 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 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 : 932551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932551 -389.43283 -389.43283 45.524416 57.973118 96.079681 -17.47955 -389.43283 0 932600 -389.43324 -389.43324 -5.0659264 -8.0837914 -0.92717581 -6.1868122 -389.43324 0 932700 -389.43324 -389.43324 0.44489271 -0.32984459 0.83861702 0.82590569 -389.43324 0 932800 -389.43324 -389.43324 0.57841959 0.11652548 1.0683037 0.55042963 -389.43324 0 932900 -389.43324 -389.43324 0.39447449 0.63137411 0.33068438 0.22136497 -389.43324 0 932992 -389.43324 -389.43324 -0.00097398979 -0.00074983835 0.00011465815 -0.0022867892 -389.43324 0 Loop time of 0.324051 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 = -389.432825849 -389.4332425 -389.4332425 Force two-norm initial, final = 0.151429 9.6451e-06 Force max component initial, final = 0.116154 2.76495e-06 Final line search alpha, max atom move = 1 2.76495e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26843 | 0.26843 | 0.26843 | 0.0 | 82.84 Neigh | 0.0070479 | 0.0070479 | 0.0070479 | 0.0 | 2.17 Comm | 0.011127 | 0.011127 | 0.011127 | 0.0 | 3.43 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.03 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.15 Other | | 0.03686 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 932992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932992 -389.41854 -389.41854 83.062807 117.70605 93.311173 38.171203 -389.41854 0 933000 -389.41916 -389.41916 23.987754 34.84871 27.696327 9.4182247 -389.41916 0 933100 -389.41928 -389.41928 -0.052144511 1.1419327 -1.8496589 0.55129264 -389.41928 0 933200 -389.41928 -389.41928 -0.068123842 -0.043140225 -0.029985489 -0.13124581 -389.41928 0 933300 -389.41928 -389.41928 -0.10026102 -0.073934785 -0.034491172 -0.19235709 -389.41928 0 933400 -389.41928 -389.41928 0.0089098062 0.016604991 0.0094082534 0.00071617452 -389.41928 0 933455 -389.41928 -389.41928 -0.00041108015 -0.0001029285 -0.0010556258 -7.4686163e-05 -389.41928 0 Loop time of 0.354144 on 1 procs for 463 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 = -389.418543462 -389.419284043 -389.419284043 Force two-norm initial, final = 0.20471 6.79612e-06 Force max component initial, final = 0.142314 1.30046e-06 Final line search alpha, max atom move = 1 1.30046e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28349 | 0.28349 | 0.28349 | 0.0 | 80.05 Neigh | 0.017435 | 0.017435 | 0.017435 | 0.0 | 4.92 Comm | 0.012798 | 0.012798 | 0.012798 | 0.0 | 3.61 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.03 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.13 Other | | 0.03988 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 933455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933455 -389.40382 -389.40382 129.01461 188.65397 93.414715 104.97513 -389.40382 0 933500 -389.40491 -389.40491 -9.1456069 -4.9731039 -11.345588 -11.118129 -389.40491 0 933600 -389.40496 -389.40496 -0.16099549 -1.8731285 -0.90479898 2.294941 -389.40496 0 933700 -389.40496 -389.40496 -0.15972922 -0.10806191 -0.024806294 -0.34631945 -389.40496 0 933800 -389.40496 -389.40496 -0.00095875884 0.00023457095 -0.0012247523 -0.0018860952 -389.40496 0 933804 -389.40496 -389.40496 -0.002758648 -0.0027974343 -0.0030054983 -0.0024730116 -389.40496 0 Loop time of 0.24296 on 1 procs for 349 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 = -389.403822375 -389.404958644 -389.404958644 Force two-norm initial, final = 0.30076 9.72442e-06 Force max component initial, final = 0.228135 3.63559e-06 Final line search alpha, max atom move = 1 3.63559e-06 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19418 | 0.19418 | 0.19418 | 0.0 | 79.92 Neigh | 0.013625 | 0.013625 | 0.013625 | 0.0 | 5.61 Comm | 0.0087276 | 0.0087276 | 0.0087276 | 0.0 | 3.59 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.13 Other | | 0.02603 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 933804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933804 -389.39101 -389.39101 139.04476 195.96936 85.028822 136.13609 -389.39101 0 933900 -389.3922 -389.3922 3.3936691 3.2208057 3.4066297 3.5535718 -389.3922 0 934000 -389.39221 -389.39221 0.66626681 0.98608592 0.23351224 0.77920227 -389.39221 0 934100 -389.39221 -389.39221 0.32451856 0.024766202 0.45266737 0.49612213 -389.39221 0 934200 -389.39221 -389.39221 -0.014810424 -0.14102007 0.044597769 0.051991031 -389.39221 0 934300 -389.39221 -389.39221 0.00050093262 0.00073400713 0.00041321968 0.00035557104 -389.39221 0 934335 -389.39221 -389.39221 -5.6353177e-05 -9.8837829e-05 5.9974222e-05 -0.00013019592 -389.39221 0 Loop time of 0.417059 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 = -389.39101255 -389.392211317 -389.392211317 Force two-norm initial, final = 0.322187 3.56136e-07 Force max component initial, final = 0.237045 1.57499e-07 Final line search alpha, max atom move = 1 1.57499e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34162 | 0.34162 | 0.34162 | 0.0 | 81.91 Neigh | 0.011194 | 0.011194 | 0.011194 | 0.0 | 2.68 Comm | 0.014768 | 0.014768 | 0.014768 | 0.0 | 3.54 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.15 Other | | 0.04875 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934335 -389.37777 -389.37777 66.122044 63.22185 33.467594 101.67669 -389.37777 0 934400 -389.37849 -389.37849 19.577022 25.371815 13.058293 20.300956 -389.37849 0 934500 -389.3785 -389.3785 -0.10505839 -0.017777547 0.85288507 -1.1502827 -389.3785 0 934600 -389.3785 -389.3785 -0.004303866 -0.0063449022 -0.0041903102 -0.0023763856 -389.3785 0 934700 -389.3785 -389.3785 0.001307649 0.0012657263 0.0014000366 0.0012571841 -389.3785 0 934800 -389.3785 -389.3785 2.7838505e-08 8.9510257e-09 7.4171504e-08 3.9298628e-10 -389.3785 0 934810 -389.3785 -389.3785 -7.0377821e-09 -8.7815003e-08 3.3057935e-08 3.3643722e-08 -389.3785 0 Loop time of 0.351777 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 = -389.377774353 -389.378499029 -389.378499029 Force two-norm initial, final = 0.170697 1.37066e-10 Force max component initial, final = 0.123023 1.06266e-10 Final line search alpha, max atom move = 1 1.06266e-10 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28749 | 0.28749 | 0.28749 | 0.0 | 81.72 Neigh | 0.010966 | 0.010966 | 0.010966 | 0.0 | 3.12 Comm | 0.012348 | 0.012348 | 0.012348 | 0.0 | 3.51 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.15 Other | | 0.04035 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934810 -389.36082 -389.36082 61.873898 51.585572 25.02521 109.01091 -389.36082 0 934900 -389.36148 -389.36148 -3.07501 -8.0295673 3.2563562 -4.4518188 -389.36148 0 935000 -389.36149 -389.36149 -0.10272536 -0.17658552 -0.0083188705 -0.12327168 -389.36149 0 935100 -389.36149 -389.36149 -0.26240334 -0.087581855 -0.55758511 -0.14204307 -389.36149 0 935200 -389.36149 -389.36149 -0.0015392214 -0.029297295 -0.013354788 0.038034418 -389.36149 0 935300 -389.36149 -389.36149 -0.012620493 -0.003263406 -0.023406005 -0.011192068 -389.36149 0 935400 -389.36149 -389.36149 -0.0062714629 -0.0069426332 -0.0059437948 -0.0059279608 -389.36149 0 935500 -389.36149 -389.36149 -0.0010137968 0.00079103954 -0.0013095923 -0.0025228376 -389.36149 0 Loop time of 0.522456 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 = -389.360819121 -389.361491292 -389.361491292 Force two-norm initial, final = 0.167533 3.70739e-06 Force max component initial, final = 0.131917 3.0528e-06 Final line search alpha, max atom move = 1 3.0528e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42929 | 0.42929 | 0.42929 | 0.0 | 82.17 Neigh | 0.013648 | 0.013648 | 0.013648 | 0.0 | 2.61 Comm | 0.018344 | 0.018344 | 0.018344 | 0.0 | 3.51 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.14 Other | | 0.06033 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935500 -389.36628 -389.36628 -69.122752 -12.438342 -31.319954 -163.60996 -389.36628 0 935600 -389.36663 -389.36663 -6.621507 -16.63394 -19.13431 15.903729 -389.36663 0 935700 -389.36665 -389.36665 0.88101572 0.8825384 0.92645246 0.83405629 -389.36665 0 935800 -389.36665 -389.36665 -0.047526887 -0.03268952 -0.043427781 -0.06646336 -389.36665 0 935900 -389.36665 -389.36665 -0.00010019669 -0.00028529888 -0.0001224183 0.00010712711 -389.36665 0 936000 -389.36665 -389.36665 -1.8748278e-07 -2.2393169e-07 -3.2177198e-07 -1.6744663e-08 -389.36665 0 936100 -389.36665 -389.36665 3.1435148e-09 3.7239212e-08 -2.1880655e-08 -5.9280126e-09 -389.36665 0 936107 -389.36665 -389.36665 1.2615072e-08 2.3240797e-08 1.7765872e-08 -3.1614523e-09 -389.36665 0 Loop time of 0.487846 on 1 procs for 607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.366278622 -389.366647683 -389.366647683 Force two-norm initial, final = 0.20555 3.73199e-11 Force max component initial, final = 0.19802 2.8122e-11 Final line search alpha, max atom move = 1 2.8122e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37746 | 0.37746 | 0.37746 | 0.0 | 77.37 Neigh | 0.03886 | 0.03886 | 0.03886 | 0.0 | 7.97 Comm | 0.01806 | 0.01806 | 0.01806 | 0.0 | 3.70 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.14 Other | | 0.05267 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 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 : 936107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936107 -389.34684 -389.34684 86.985765 94.062305 21.681189 145.2138 -389.34684 0 936200 -389.34758 -389.34758 0.092670849 1.2539762 -1.6135999 0.63763627 -389.34758 0 936300 -389.34758 -389.34758 -0.16302936 -0.36427872 0.068499045 -0.19330839 -389.34758 0 936400 -389.34758 -389.34758 -0.018351921 -0.0063448003 0.027610469 -0.07632143 -389.34758 0 936500 -389.34758 -389.34758 0.0051774995 0.016190593 -0.001254179 0.00059608408 -389.34758 0 936600 -389.34758 -389.34758 -2.273049e-07 -6.8215503e-07 6.1675485e-07 -6.1651453e-07 -389.34758 0 936700 -389.34758 -389.34758 -2.7415692e-07 -2.6307388e-07 -2.8487362e-07 -2.7452326e-07 -389.34758 0 936705 -389.34758 -389.34758 -6.6365196e-10 2.1196854e-09 -6.5014686e-09 2.3908274e-09 -389.34758 0 Loop time of 0.510943 on 1 procs for 598 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.346836227 -389.347579622 -389.347579622 Force two-norm initial, final = 0.224394 2.71188e-11 Force max component initial, final = 0.175727 7.86988e-12 Final line search alpha, max atom move = 1 7.86988e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41098 | 0.41098 | 0.41098 | 0.0 | 80.43 Neigh | 0.020966 | 0.020966 | 0.020966 | 0.0 | 4.10 Comm | 0.015803 | 0.015803 | 0.015803 | 0.0 | 3.09 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.03 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.12 Other | | 0.06243 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 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 : 936705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936705 -389.32848 -389.32848 93.746784 149.49895 -15.59503 147.33644 -389.32848 0 936800 -389.3292 -389.3292 -4.5709007 -5.8635383 -3.2938535 -4.5553103 -389.3292 0 936900 -389.32921 -389.32921 -0.35434888 -0.17604131 -0.67735089 -0.20965443 -389.32921 0 937000 -389.32921 -389.32921 -0.69154596 -1.1688699 -0.27790196 -0.62786602 -389.32921 0 937100 -389.32921 -389.32921 -0.51674521 -0.59000533 -0.62122441 -0.3390059 -389.32921 0 937200 -389.32921 -389.32921 0.011755441 0.010788392 0.013223664 0.011254268 -389.32921 0 937300 -389.32921 -389.32921 2.4683344e-06 1.4543514e-06 2.0933914e-06 3.8572605e-06 -389.32921 0 937400 -389.32921 -389.32921 1.9033801e-08 1.4380431e-07 -9.4732755e-09 -7.7229634e-08 -389.32921 0 937421 -389.32921 -389.32921 -5.001908e-09 5.5665865e-08 -9.4600024e-08 2.3928435e-08 -389.32921 0 Loop time of 0.408063 on 1 procs for 716 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 = -389.328484838 -389.329208335 -389.329208335 Force two-norm initial, final = 0.264038 2.8866e-10 Force max component initial, final = 0.180948 1.14548e-10 Final line search alpha, max atom move = 1 1.14548e-10 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34599 | 0.34599 | 0.34599 | 0.0 | 84.79 Neigh | 0.0041211 | 0.0041211 | 0.0041211 | 0.0 | 1.01 Comm | 0.0137 | 0.0137 | 0.0137 | 0.0 | 3.36 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.13 Other | | 0.04359 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 937421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937421 -389.3151 -389.3151 109.73803 234.83117 -61.153806 155.53674 -389.3151 0 937500 -389.31585 -389.31585 -4.068319 -9.4621996 -5.3233459 2.5805887 -389.31585 0 937600 -389.31588 -389.31588 -0.436523 -0.57181442 -0.32781373 -0.40994084 -389.31588 0 937700 -389.31588 -389.31588 -0.068977258 -0.16230304 0.031902718 -0.076531451 -389.31588 0 937800 -389.31588 -389.31588 0.009197704 -0.059741739 0.001192498 0.086142353 -389.31588 0 937900 -389.31588 -389.31588 0.00066716972 -0.0039914974 0.0070139521 -0.0010209456 -389.31588 0 937958 -389.31588 -389.31588 0.00039776548 -0.00127129 0.0032468266 -0.00078224022 -389.31588 0 Loop time of 0.323241 on 1 procs for 537 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 = -389.315101931 -389.315877228 -389.315877228 Force two-norm initial, final = 0.35439 4.38658e-06 Force max component initial, final = 0.284299 3.93314e-06 Final line search alpha, max atom move = 1 3.93314e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25883 | 0.25883 | 0.25883 | 0.0 | 80.07 Neigh | 0.019522 | 0.019522 | 0.019522 | 0.0 | 6.04 Comm | 0.011666 | 0.011666 | 0.011666 | 0.0 | 3.61 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.13 Other | | 0.03271 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 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 : 937958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937958 -389.31023 -389.31023 114.28564 254.53465 -72.459879 160.78216 -389.31023 0 938000 -389.31078 -389.31078 11.402008 12.259243 10.69472 11.252061 -389.31078 0 938100 -389.31097 -389.31097 7.2780699 6.1632924 8.7739955 6.8969217 -389.31097 0 938200 -389.31097 -389.31097 0.5144175 0.58725592 0.48539057 0.47060601 -389.31097 0 938300 -389.31097 -389.31097 0.44905246 0.32454557 0.27216472 0.75044709 -389.31097 0 938400 -389.31097 -389.31097 -0.00032645362 -0.0085576424 0.029940397 -0.022362116 -389.31097 0 938500 -389.31097 -389.31097 0.0012220564 0.0011060939 0.0013402795 0.0012197957 -389.31097 0 938579 -389.31097 -389.31097 -9.7830433e-05 0.00020713847 -0.00041741013 -8.3219631e-05 -389.31097 0 Loop time of 0.366121 on 1 procs for 621 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 = -389.310227247 -389.310967962 -389.310967962 Force two-norm initial, final = 0.378286 5.84013e-07 Force max component initial, final = 0.308248 5.05839e-07 Final line search alpha, max atom move = 1 5.05839e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30379 | 0.30379 | 0.30379 | 0.0 | 82.97 Neigh | 0.0090895 | 0.0090895 | 0.0090895 | 0.0 | 2.48 Comm | 0.012725 | 0.012725 | 0.012725 | 0.0 | 3.48 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.14 Other | | 0.0399 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 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 : 938579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938579 -389.3107 -389.3107 32.332497 36.701503 -54.979968 115.27596 -389.3107 0 938600 -389.31085 -389.31085 -76.939568 -97.16244 -102.24761 -31.408656 -389.31085 0 938700 -389.31098 -389.31098 -1.8514093 -1.1469962 -1.4564767 -2.950755 -389.31098 0 938800 -389.31098 -389.31098 -0.021609298 -0.30893655 0.21347441 0.030634242 -389.31098 0 938900 -389.31098 -389.31098 -0.020323703 0.031194598 -0.043841845 -0.048323861 -389.31098 0 939000 -389.31098 -389.31098 -0.0032890097 -0.0093249862 -0.0036345937 0.0030925507 -389.31098 0 939100 -389.31098 -389.31098 -1.0332083e-05 0.00052989938 -2.9026779e-05 -0.00053186885 -389.31098 0 939135 -389.31098 -389.31098 -2.9433491e-06 -8.2862139e-06 -2.4182324e-06 1.8743989e-06 -389.31098 0 Loop time of 0.34066 on 1 procs for 556 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 = -389.310697798 -389.31098499 -389.31098499 Force two-norm initial, final = 0.162214 2.14845e-08 Force max component initial, final = 0.139651 1.00408e-08 Final line search alpha, max atom move = 1 1.00408e-08 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27109 | 0.27109 | 0.27109 | 0.0 | 79.58 Neigh | 0.021435 | 0.021435 | 0.021435 | 0.0 | 6.29 Comm | 0.012408 | 0.012408 | 0.012408 | 0.0 | 3.64 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.13 Other | | 0.03518 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14419 ave 14419 max 14419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14419 Ave neighs/atom = 124.302 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 : 939135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939135 -389.31157 -389.31157 42.794081 15.382198 -20.895226 133.89527 -389.31157 0 939200 -389.31188 -389.31188 9.0361848 13.679776 7.2392771 6.1895011 -389.31188 0 939300 -389.31194 -389.31194 2.7131399 3.7949855 0.70701356 3.6374208 -389.31194 0 939400 -389.31194 -389.31194 -0.063468923 0.055195689 -0.21027246 -0.035329995 -389.31194 0 939500 -389.31194 -389.31194 0.0051554274 0.0016543414 0.0098396466 0.0039722943 -389.31194 0 939600 -389.31194 -389.31194 0.0011009251 0.0022522908 0.00076599415 0.0002844904 -389.31194 0 939602 -389.31194 -389.31194 -0.0050887369 -0.004770618 -0.0077563421 -0.0027392507 -389.31194 0 Loop time of 0.310091 on 1 procs for 467 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 = -389.311572624 -389.311938296 -389.311938296 Force two-norm initial, final = 0.16606 1.17832e-05 Force max component initial, final = 0.162241 9.4024e-06 Final line search alpha, max atom move = 1 9.4024e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24723 | 0.24723 | 0.24723 | 0.0 | 79.73 Neigh | 0.019007 | 0.019007 | 0.019007 | 0.0 | 6.13 Comm | 0.011095 | 0.011095 | 0.011095 | 0.0 | 3.58 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.14 Other | | 0.03225 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14392 ave 14392 max 14392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14392 Ave neighs/atom = 124.069 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 : 939602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939602 -389.31355 -389.31355 65.948635 45.977169 17.639125 134.22961 -389.31355 0 939700 -389.31382 -389.31382 -20.425015 -20.646747 -27.739363 -12.888935 -389.31382 0 939800 -389.31383 -389.31383 -1.8331585 -2.7226098 -2.8667369 0.089871225 -389.31383 0 939900 -389.31383 -389.31383 -1.2796276 -0.57380502 -1.5542204 -1.7108573 -389.31383 0 940000 -389.31383 -389.31383 0.94012578 1.4337671 0.42449019 0.96212005 -389.31383 0 940100 -389.31383 -389.31383 0.23097727 -0.097546686 0.5206747 0.26980378 -389.31383 0 940200 -389.31383 -389.31383 0.042916838 0.2739953 -0.11197023 -0.033274555 -389.31383 0 940300 -389.31383 -389.31383 0.0198909 -0.079527006 0.094599155 0.04460055 -389.31383 0 940400 -389.31383 -389.31383 1.4492488e-05 -8.9210283e-05 0.00023856546 -0.00010587772 -389.31383 0 940423 -389.31383 -389.31383 -0.00020715969 -0.00022498266 -0.0001821098 -0.00021438662 -389.31383 0 Loop time of 0.494349 on 1 procs for 821 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 = -389.313546844 -389.313832651 -389.313832651 Force two-norm initial, final = 0.173954 4.36913e-07 Force max component initial, final = 0.162689 2.72768e-07 Final line search alpha, max atom move = 1 2.72768e-07 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4062 | 0.4062 | 0.4062 | 0.0 | 82.17 Neigh | 0.01876 | 0.01876 | 0.01876 | 0.0 | 3.79 Comm | 0.01719 | 0.01719 | 0.01719 | 0.0 | 3.48 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.14 Other | | 0.0514 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 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 : 940423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940423 -389.31601 -389.31601 19.232848 -0.38466667 40.519888 17.563322 -389.31601 0 940500 -389.31602 -389.31602 0.094492398 -0.024455411 0.23632972 0.071602885 -389.31602 0 940600 -389.31602 -389.31602 0.22769067 0.38371477 0.11791353 0.18144369 -389.31602 0 940700 -389.31602 -389.31602 0.32608995 0.38588824 0.29888826 0.29349335 -389.31602 0 940800 -389.31602 -389.31602 0.056855354 0.05899519 0.042936448 0.068634425 -389.31602 0 940881 -389.31602 -389.31602 0.0042774714 0.0038734055 0.0045208096 0.004438199 -389.31602 0 Loop time of 0.254643 on 1 procs for 458 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 = -389.316012919 -389.316021055 -389.316021055 Force two-norm initial, final = 0.0541911 9.35988e-06 Force max component initial, final = 0.0491226 5.48053e-06 Final line search alpha, max atom move = 1 5.48053e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21926 | 0.21926 | 0.21926 | 0.0 | 86.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082886 | 0.0082886 | 0.0082886 | 0.0 | 3.25 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.03 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.14 Other | | 0.02667 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 940881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940881 -389.32112 -389.32112 -128.92998 -231.26838 27.637663 -183.15922 -389.32112 0 940900 -389.32163 -389.32163 -9.0691571 -0.37989854 -29.374655 2.5470822 -389.32163 0 941000 -389.32184 -389.32184 0.01382305 0.20545874 0.048815175 -0.21280476 -389.32184 0 941100 -389.32184 -389.32184 0.066949389 0.24153271 0.012028027 -0.052712568 -389.32184 0 941200 -389.32184 -389.32184 0.009419744 0.0095915006 0.0098552567 0.0088124747 -389.32184 0 941238 -389.32184 -389.32184 -5.0107956e-05 -7.4851599e-05 -2.9879868e-05 -4.5592401e-05 -389.32184 0 Loop time of 0.226922 on 1 procs for 357 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.321124897 -389.321840743 -389.321840743 Force two-norm initial, final = 0.362424 1.24121e-06 Force max component initial, final = 0.280375 2.40659e-07 Final line search alpha, max atom move = 0.5 1.2033e-07 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17328 | 0.17328 | 0.17328 | 0.0 | 76.36 Neigh | 0.023046 | 0.023046 | 0.023046 | 0.0 | 10.16 Comm | 0.0083332 | 0.0083332 | 0.0083332 | 0.0 | 3.67 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 Modify | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.13 Other | | 0.02191 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14438 Ave neighs/atom = 124.466 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941238 -389.33343 -389.33343 -181.7373 -259.97529 -10.575976 -274.66063 -389.33343 0 941300 -389.33477 -389.33477 -11.434019 -14.515998 -12.687906 -7.0981536 -389.33477 0 941400 -389.33494 -389.33494 -0.11398986 -0.19370573 -0.052897469 -0.095366386 -389.33494 0 941500 -389.33494 -389.33494 -0.94127903 -1.7303749 -1.0047602 -0.088702041 -389.33494 0 941600 -389.33494 -389.33494 -2.4926464 -3.2002493 -2.5014532 -1.7762366 -389.33494 0 941700 -389.33494 -389.33494 0.35773218 0.16163645 0.36857885 0.54298123 -389.33494 0 941800 -389.33494 -389.33494 0.27428993 0.37216653 0.33078073 0.11992252 -389.33494 0 941900 -389.33494 -389.33494 0.33698014 0.41163424 0.40464474 0.19466143 -389.33494 0 942000 -389.33494 -389.33494 -0.20110623 -0.19276091 -0.24824616 -0.16231163 -389.33494 0 942079 -389.33494 -389.33494 1.9074351e-05 -1.3062612e-05 0.0001918716 -0.00012158593 -389.33494 0 Loop time of 0.514987 on 1 procs for 841 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 = -389.333427519 -389.334937158 -389.334937158 Force two-norm initial, final = 0.463732 2.18312e-06 Force max component initial, final = 0.332873 4.60345e-07 Final line search alpha, max atom move = 1 4.60345e-07 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4189 | 0.4189 | 0.4189 | 0.0 | 81.34 Neigh | 0.024992 | 0.024992 | 0.024992 | 0.0 | 4.85 Comm | 0.017864 | 0.017864 | 0.017864 | 0.0 | 3.47 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.14 Other | | 0.05239 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14468 ave 14468 max 14468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14468 Ave neighs/atom = 124.724 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 : 942079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942079 -389.35087 -389.35087 -170.34682 -174.88116 -41.264017 -294.89529 -389.35087 0 942100 -389.35211 -389.35211 -15.643551 -21.947805 -11.993522 -12.989325 -389.35211 0 942200 -389.35259 -389.35259 -4.0911275 -18.524008 10.352481 -4.1018556 -389.35259 0 942300 -389.3526 -389.3526 -0.21413977 -0.23601782 -0.11464625 -0.29175525 -389.3526 0 942400 -389.3526 -389.3526 -0.00086550195 0.019844548 -0.032033337 0.0095922831 -389.3526 0 942469 -389.3526 -389.3526 -2.8854934e-06 -0.00054071327 0.00077909099 -0.00024703421 -389.3526 0 Loop time of 0.243343 on 1 procs for 390 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 = -389.350870928 -389.352601676 -389.352601676 Force two-norm initial, final = 0.425128 1.23522e-06 Force max component initial, final = 0.357231 9.4316e-07 Final line search alpha, max atom move = 1 9.4316e-07 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1918 | 0.1918 | 0.1918 | 0.0 | 78.82 Neigh | 0.018498 | 0.018498 | 0.018498 | 0.0 | 7.60 Comm | 0.0088046 | 0.0088046 | 0.0088046 | 0.0 | 3.62 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.12 Other | | 0.02387 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14476 ave 14476 max 14476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14476 Ave neighs/atom = 124.793 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 : 942469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942469 -389.36928 -389.36928 -146.54783 -104.60321 -43.175612 -291.86465 -389.36928 0 942500 -389.37069 -389.37069 6.9705708 6.6058171 -52.637806 66.943701 -389.37069 0 942600 -389.37094 -389.37094 -0.26147557 -1.1215249 -0.82286057 1.1599588 -389.37094 0 942700 -389.37094 -389.37094 0.35598096 0.086532002 0.48082065 0.50059022 -389.37094 0 942800 -389.37094 -389.37094 0.10028307 0.13891222 0.047428587 0.11450839 -389.37094 0 942900 -389.37094 -389.37094 0.3940263 1.1891488 -0.5037055 0.49663559 -389.37094 0 943000 -389.37094 -389.37094 0.21343599 0.048851848 0.20110932 0.39034682 -389.37094 0 943100 -389.37094 -389.37094 0.065529476 0.1074802 -0.010717229 0.099825462 -389.37094 0 943200 -389.37094 -389.37094 -0.00070613058 0.00073661564 -0.00053639089 -0.0023186165 -389.37094 0 943268 -389.37094 -389.37094 -0.0002786075 -0.00037353132 8.8454766e-05 -0.00055074596 -389.37094 0 Loop time of 0.494058 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 = -389.369276631 -389.37094357 -389.37094357 Force two-norm initial, final = 0.38713 5.53386e-06 Force max component initial, final = 0.353401 1.24913e-06 Final line search alpha, max atom move = 1 1.24913e-06 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3939 | 0.3939 | 0.3939 | 0.0 | 79.73 Neigh | 0.032811 | 0.032811 | 0.032811 | 0.0 | 6.64 Comm | 0.017653 | 0.017653 | 0.017653 | 0.0 | 3.57 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.13 Other | | 0.0489 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 943268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943268 -389.38554 -389.38554 -129.98701 -67.968777 -36.357011 -285.63525 -389.38554 0 943300 -389.38679 -389.38679 5.6775916 1.0154207 12.801806 3.2155479 -389.38679 0 943400 -389.38712 -389.38712 -2.7376631 -6.3975725 -2.8654471 1.0500304 -389.38712 0 943500 -389.38714 -389.38714 -0.16218988 -0.3510411 -0.090276102 -0.045252436 -389.38714 0 943600 -389.38714 -389.38714 -0.0059323372 -0.006014989 -0.0039112971 -0.0078707256 -389.38714 0 943700 -389.38714 -389.38714 -2.9222228e-06 -5.4826484e-06 9.5778249e-06 -1.2861845e-05 -389.38714 0 943742 -389.38714 -389.38714 1.258395e-07 -2.8535529e-06 1.0655847e-06 2.1654867e-06 -389.38714 0 Loop time of 0.315064 on 1 procs for 474 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 = -389.385544634 -389.387143779 -389.387143779 Force two-norm initial, final = 0.367323 7.63445e-09 Force max component initial, final = 0.345725 3.45226e-09 Final line search alpha, max atom move = 1 3.45226e-09 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23294 | 0.23294 | 0.23294 | 0.0 | 73.93 Neigh | 0.040405 | 0.040405 | 0.040405 | 0.0 | 12.82 Comm | 0.012081 | 0.012081 | 0.012081 | 0.0 | 3.83 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.12 Other | | 0.02918 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 943742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943742 -389.3991 -389.3991 -185.70039 -166.69436 -69.488489 -320.91833 -389.3991 0 943800 -389.40105 -389.40105 -15.060972 -7.2044529 -15.474169 -22.504295 -389.40105 0 943900 -389.40125 -389.40125 0.075567508 -0.38615547 0.48445338 0.12840462 -389.40125 0 944000 -389.40125 -389.40125 0.028901994 0.2359276 -0.026619802 -0.12260182 -389.40125 0 944100 -389.40125 -389.40125 -0.012745193 -0.028604848 0.0077961919 -0.017426923 -389.40125 0 944200 -389.40125 -389.40125 3.0335527e-07 -0.0050945827 0.0029484781 0.0021470146 -389.40125 0 944300 -389.40125 -389.40125 -4.761021e-05 -4.8010239e-05 -5.8837425e-05 -3.5982968e-05 -389.40125 0 944400 -389.40125 -389.40125 2.2198027e-09 -2.2619185e-08 1.4863736e-08 1.4414857e-08 -389.40125 0 944500 -389.40125 -389.40125 5.3410915e-09 3.7193205e-08 -1.6168811e-08 -5.0011188e-09 -389.40125 0 944506 -389.40125 -389.40125 4.5689913e-09 4.5937731e-09 4.8488649e-09 4.2643358e-09 -389.40125 0 Loop time of 0.479917 on 1 procs for 764 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 = -389.399103264 -389.401248334 -389.401248334 Force two-norm initial, final = 0.456428 1.17083e-11 Force max component initial, final = 0.388301 5.86371e-12 Final line search alpha, max atom move = 1 5.86371e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37974 | 0.37974 | 0.37974 | 0.0 | 79.13 Neigh | 0.035139 | 0.035139 | 0.035139 | 0.0 | 7.32 Comm | 0.017236 | 0.017236 | 0.017236 | 0.0 | 3.59 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.03 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.13 Other | | 0.047 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 944506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944506 -389.41443 -389.41443 -237.88412 -253.71908 -100.52281 -359.41046 -389.41443 0 944600 -389.41724 -389.41724 -3.0773536 -21.271807 -2.9822909 15.022037 -389.41724 0 944700 -389.41733 -389.41733 -0.076935678 -0.076596581 -0.073620016 -0.080590437 -389.41733 0 944800 -389.41733 -389.41733 0.18622188 0.072745915 0.25178733 0.23413238 -389.41733 0 944900 -389.41733 -389.41733 -0.29379594 -0.54703275 0.07823256 -0.41258765 -389.41733 0 945000 -389.41733 -389.41733 0.1646993 0.14250798 0.17275864 0.17883128 -389.41733 0 945100 -389.41733 -389.41733 0.0084390027 -0.10775722 0.028712266 0.10436196 -389.41733 0 945200 -389.41733 -389.41733 0.070055755 0.07677553 0.03788887 0.095502863 -389.41733 0 945300 -389.41733 -389.41733 0.0056805883 0.0053760843 0.0088517801 0.0028139005 -389.41733 0 945400 -389.41733 -389.41733 0.0043922671 0.0022694015 0.0084439772 0.0024634225 -389.41733 0 945487 -389.41733 -389.41733 -0.018824412 -0.012691164 -0.022415053 -0.021367019 -389.41733 0 Loop time of 0.661587 on 1 procs for 981 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 = -389.414431877 -389.417326847 -389.417326847 Force two-norm initial, final = 0.557785 4.34087e-05 Force max component initial, final = 0.434691 2.70907e-05 Final line search alpha, max atom move = 1 2.70907e-05 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52205 | 0.52205 | 0.52205 | 0.0 | 78.91 Neigh | 0.047894 | 0.047894 | 0.047894 | 0.0 | 7.24 Comm | 0.023757 | 0.023757 | 0.023757 | 0.0 | 3.59 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.03 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.14 Other | | 0.0668 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 141 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 : 945487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945487 -389.43376 -389.43376 -291.32163 -241.94567 -82.818331 -549.2009 -389.43376 0 945500 -389.43711 -389.43711 54.452767 -16.93851 15.638411 164.6584 -389.43711 0 945600 -389.44025 -389.44025 -1.9146444 -1.2368123 -1.4689435 -3.0381775 -389.44025 0 945700 -389.44033 -389.44033 -0.48459809 -0.68092108 -3.1631431 2.3902699 -389.44033 0 945800 -389.44033 -389.44033 0.21589731 -0.1233065 0.24013997 0.53085847 -389.44033 0 945900 -389.44033 -389.44033 -0.064614633 -0.11602017 0.20700722 -0.28483096 -389.44033 0 946000 -389.44033 -389.44033 -0.29175496 -0.22685275 -0.43960676 -0.20880537 -389.44033 0 946100 -389.44033 -389.44033 -0.046379819 0.046446266 -0.031825606 -0.15376012 -389.44033 0 946200 -389.44033 -389.44033 3.7570978e-05 -0.033597969 -0.034998837 0.068709518 -389.44033 0 946300 -389.44033 -389.44033 0.0011493304 0.001246116 0.0011108835 0.0010909916 -389.44033 0 946346 -389.44033 -389.44033 6.586399e-05 -6.2112458e-05 0.00015054223 0.00010916219 -389.44033 0 Loop time of 0.596655 on 1 procs for 859 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 = -389.433759145 -389.44033003 -389.44033003 Force two-norm initial, final = 0.743776 2.54561e-07 Force max component initial, final = 0.663875 1.81734e-07 Final line search alpha, max atom move = 1 1.81734e-07 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46317 | 0.46317 | 0.46317 | 0.0 | 77.63 Neigh | 0.052521 | 0.052521 | 0.052521 | 0.0 | 8.80 Comm | 0.021545 | 0.021545 | 0.021545 | 0.0 | 3.61 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.12 Other | | 0.05854 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14552 ave 14552 max 14552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14552 Ave neighs/atom = 125.448 Neighbor list builds = 158 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946346 -389.46579 -389.46579 -297.56579 -180.30571 -70.576098 -641.81556 -389.46579 0 946400 -389.47161 -389.47161 5.879049 7.7139615 14.999785 -5.076599 -389.47161 0 946500 -389.47213 -389.47213 1.0056572 1.0422873 0.99052322 0.98416122 -389.47213 0 946600 -389.47214 -389.47214 -1.7482627 -2.0664484 -1.5925931 -1.5857464 -389.47214 0 946700 -389.47214 -389.47214 -0.057606123 -0.119437 -0.021798429 -0.03158294 -389.47214 0 946800 -389.47214 -389.47214 -0.0015594342 -0.017105317 0.0071417526 0.0052852623 -389.47214 0 946900 -389.47214 -389.47214 -0.016405384 0.010123292 -0.034678589 -0.024660855 -389.47214 0 946936 -389.47214 -389.47214 0.00014262955 0.00010137934 -0.00044356843 0.00077007773 -389.47214 0 Loop time of 0.391636 on 1 procs for 590 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 = -389.465794719 -389.472138119 -389.472138119 Force two-norm initial, final = 0.821475 3.20345e-06 Force max component initial, final = 0.775136 9.30538e-07 Final line search alpha, max atom move = 1 9.30538e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30492 | 0.30492 | 0.30492 | 0.0 | 77.86 Neigh | 0.034281 | 0.034281 | 0.034281 | 0.0 | 8.75 Comm | 0.014097 | 0.014097 | 0.014097 | 0.0 | 3.60 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.15 Other | | 0.03764 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14591 ave 14591 max 14591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14591 Ave neighs/atom = 125.784 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 : 946936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946936 -389.49907 -389.49907 -233.21671 -110.71055 -85.516535 -503.42306 -389.49907 0 947000 -389.50217 -389.50217 -9.2832211 -118.91517 28.05588 63.009625 -389.50217 0 947100 -389.5024 -389.5024 5.988748 6.7844847 8.0038444 3.177915 -389.5024 0 947200 -389.5024 -389.5024 -0.48663169 -0.62519006 0.41357829 -1.2482833 -389.5024 0 947300 -389.5024 -389.5024 -0.040816618 2.171024 -0.77029967 -1.5231742 -389.5024 0 947400 -389.5024 -389.5024 0.071896772 0.074604923 0.075542776 0.065542617 -389.5024 0 947500 -389.5024 -389.5024 0.012800946 -0.062983309 -0.099351487 0.20073764 -389.5024 0 947600 -389.5024 -389.5024 0.025884428 0.036164265 0.029022909 0.012466109 -389.5024 0 947700 -389.5024 -389.5024 0.00033982026 0.00024987188 0.00050894477 0.00026064414 -389.5024 0 947800 -389.5024 -389.5024 2.1417796e-05 2.1122285e-05 1.9647472e-05 2.348363e-05 -389.5024 0 947820 -389.5024 -389.5024 7.5121025e-08 -1.3429779e-06 1.2742721e-06 2.9406889e-07 -389.5024 0 Loop time of 0.552935 on 1 procs for 884 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 = -389.499071102 -389.502403992 -389.502403992 Force two-norm initial, final = 0.641698 2.6209e-09 Force max component initial, final = 0.607559 1.61974e-09 Final line search alpha, max atom move = 1 1.61974e-09 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44725 | 0.44725 | 0.44725 | 0.0 | 80.89 Neigh | 0.031214 | 0.031214 | 0.031214 | 0.0 | 5.65 Comm | 0.019078 | 0.019078 | 0.019078 | 0.0 | 3.45 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.13 Other | | 0.05454 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14599 ave 14599 max 14599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14599 Ave neighs/atom = 125.853 Neighbor list builds = 92 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 : 947820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947820 -389.52222 -389.52222 -217.73353 -139.35578 -140.00687 -373.83793 -389.52222 0 947900 -389.52398 -389.52398 6.6896056 7.8664506 -2.2674132 14.469779 -389.52398 0 948000 -389.52403 -389.52403 -0.03426325 -0.076668313 -0.027751106 0.0016296696 -389.52403 0 948100 -389.52403 -389.52403 -0.01594082 -0.020889031 -0.01212262 -0.014810808 -389.52403 0 948146 -389.52403 -389.52403 -0.0018757853 -0.0011641484 -0.0037810239 -0.00068218373 -389.52403 0 Loop time of 0.202214 on 1 procs for 326 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 = -389.522222788 -389.524025682 -389.524025682 Force two-norm initial, final = 0.518935 6.21567e-06 Force max component initial, final = 0.450963 4.55944e-06 Final line search alpha, max atom move = 1 4.55944e-06 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15724 | 0.15724 | 0.15724 | 0.0 | 77.76 Neigh | 0.018758 | 0.018758 | 0.018758 | 0.0 | 9.28 Comm | 0.0073876 | 0.0073876 | 0.0073876 | 0.0 | 3.65 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.05 Modify | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.11 Other | | 0.0185 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 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 : 948146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948146 -389.53462 -389.53462 -203.16063 -180.33422 -184.38252 -244.76516 -389.53462 0 948200 -389.53534 -389.53534 9.8472364 6.1734834 13.810365 9.5578603 -389.53534 0 948300 -389.53537 -389.53537 -0.10035103 -0.13443467 -0.15518669 -0.011431727 -389.53537 0 948400 -389.53537 -389.53537 -0.020709397 0.041046525 0.10560549 -0.2087802 -389.53537 0 948500 -389.53537 -389.53537 0.00057194238 -0.00074416302 0.00086236193 0.0015976282 -389.53537 0 948600 -389.53537 -389.53537 1.3923158e-06 -1.2553387e-05 1.1656128e-05 5.0742059e-06 -389.53537 0 948602 -389.53537 -389.53537 3.3527591e-05 -1.2532978e-06 -6.7304798e-06 0.00010856655 -389.53537 0 Loop time of 0.322384 on 1 procs for 456 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 = -389.534615288 -389.535370978 -389.535370978 Force two-norm initial, final = 0.43369 1.52545e-07 Force max component initial, final = 0.295151 1.309e-07 Final line search alpha, max atom move = 1 1.309e-07 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24674 | 0.24674 | 0.24674 | 0.0 | 76.54 Neigh | 0.0084622 | 0.0084622 | 0.0084622 | 0.0 | 2.62 Comm | 0.0099788 | 0.0099788 | 0.0099788 | 0.0 | 3.10 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.03 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.12 Other | | 0.05671 | | | 17.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 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 : 948602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948602 -389.53475 -389.53475 -123.04789 -137.69782 -150.31798 -81.127869 -389.53475 0 948700 -389.53483 -389.53483 -1.2734891 -2.5513743 0.43927925 -1.7083723 -389.53483 0 948800 -389.53483 -389.53483 -0.32789416 -0.077062732 -0.4630368 -0.44358293 -389.53483 0 948900 -389.53483 -389.53483 -0.3818607 -0.75846539 -0.376647 -0.010469719 -389.53483 0 949000 -389.53483 -389.53483 0.30054328 0.32422142 0.35306691 0.22434152 -389.53483 0 949100 -389.53483 -389.53483 0.068891306 0.067435746 -0.019039734 0.1582779 -389.53483 0 949200 -389.53483 -389.53483 0.072183679 0.0367612 0.0554176 0.12437224 -389.53483 0 949300 -389.53483 -389.53483 0.013895098 -0.0120616 0.01310023 0.040646663 -389.53483 0 949376 -389.53483 -389.53483 0.00096152987 0.00088532484 0.0010081053 0.00099115945 -389.53483 0 Loop time of 0.548134 on 1 procs for 774 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 = -389.53475382 -389.534830118 -389.534830118 Force two-norm initial, final = 0.265112 2.56086e-06 Force max component initial, final = 0.181205 1.21518e-06 Final line search alpha, max atom move = 1 1.21518e-06 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45856 | 0.45856 | 0.45856 | 0.0 | 83.66 Neigh | 0.0088327 | 0.0088327 | 0.0088327 | 0.0 | 1.61 Comm | 0.018669 | 0.018669 | 0.018669 | 0.0 | 3.41 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.14 Other | | 0.06118 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 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 : 949376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949376 -389.52195 -389.52195 -29.47149 -70.257536 -96.134438 77.977504 -389.52195 0 949400 -389.52206 -389.52206 -2.3358919 -1.5019225 -3.3635466 -2.1422067 -389.52206 0 949500 -389.52207 -389.52207 1.4354484 0.68649208 0.25617226 3.3636809 -389.52207 0 949600 -389.52207 -389.52207 0.92108456 -0.2180327 0.63378251 2.3475039 -389.52207 0 949700 -389.52207 -389.52207 0.60859355 -0.018570895 1.2883223 0.5560292 -389.52207 0 949800 -389.52207 -389.52207 0.082383118 0.40040539 -0.032661815 -0.12059422 -389.52207 0 949900 -389.52207 -389.52207 0.087144945 0.093550097 -0.00018662311 0.16807136 -389.52207 0 950000 -389.52207 -389.52207 0.011618911 0.0073361249 -0.023891462 0.05141207 -389.52207 0 950100 -389.52207 -389.52207 0.00010859268 0.00074524641 -5.4829117e-06 -0.00041398545 -389.52207 0 950133 -389.52207 -389.52207 -4.060692e-06 0.00010813715 3.1760457e-05 -0.00015207968 -389.52207 0 Loop time of 0.568538 on 1 procs for 757 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 = -389.521949907 -389.522070685 -389.522070685 Force two-norm initial, final = 0.174161 2.71902e-07 Force max component initial, final = 0.115869 1.83264e-07 Final line search alpha, max atom move = 1 1.83264e-07 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.477 | 0.477 | 0.477 | 0.0 | 83.90 Neigh | 0.011627 | 0.011627 | 0.011627 | 0.0 | 2.05 Comm | 0.018409 | 0.018409 | 0.018409 | 0.0 | 3.24 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.03 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.13 Other | | 0.0606 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14619 ave 14619 max 14619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14619 Ave neighs/atom = 126.026 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 : 950133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950133 -389.49873 -389.49873 55.543613 7.572907 -48.396378 207.45431 -389.49873 0 950200 -389.49933 -389.49933 -4.2542632 -2.1490436 -19.360677 8.746931 -389.49933 0 950300 -389.49936 -389.49936 0.64292366 0.35554417 0.65276362 0.9204632 -389.49936 0 950400 -389.49936 -389.49936 -0.5044617 0.06583819 -1.7183305 0.13910716 -389.49936 0 950463 -389.49936 -389.49936 -0.039074618 -0.057818448 0.0019384324 -0.061343839 -389.49936 0 Loop time of 0.25135 on 1 procs for 330 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 = -389.49872882 -389.499359661 -389.499359661 Force two-norm initial, final = 0.266001 0.000116839 Force max component initial, final = 0.250034 7.3922e-05 Final line search alpha, max atom move = 1 7.3922e-05 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19172 | 0.19172 | 0.19172 | 0.0 | 76.28 Neigh | 0.024241 | 0.024241 | 0.024241 | 0.0 | 9.64 Comm | 0.0094123 | 0.0094123 | 0.0094123 | 0.0 | 3.74 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.03 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.14 Other | | 0.02555 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14617 ave 14617 max 14617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14617 Ave neighs/atom = 126.009 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 : 950463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950463 -389.46978 -389.46978 132.96508 108.07749 -10.459959 301.2777 -389.46978 0 950500 -389.47096 -389.47096 23.987115 32.942779 13.734571 25.283994 -389.47096 0 950600 -389.47107 -389.47107 -1.2685453 -10.781151 3.3026333 3.6728823 -389.47107 0 950700 -389.47107 -389.47107 -0.1591742 -0.30329416 -0.12958992 -0.044638514 -389.47107 0 950800 -389.47107 -389.47107 -0.079258373 0.027213983 -0.11623991 -0.14874919 -389.47107 0 950900 -389.47107 -389.47107 -0.084120963 -0.17767407 -0.048708793 -0.025980024 -389.47107 0 951000 -389.47107 -389.47107 3.8895027e-05 1.486372e-05 -1.8244273e-06 0.00010364579 -389.47107 0 951100 -389.47107 -389.47107 8.0168217e-07 6.6684683e-07 3.7177471e-06 -1.9795474e-06 -389.47107 0 951194 -389.47107 -389.47107 -6.244383e-08 -9.5934924e-07 -1.6545989e-06 2.4266167e-06 -389.47107 0 Loop time of 0.532502 on 1 procs for 731 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.469784365 -389.471073813 -389.471073813 Force two-norm initial, final = 0.397902 3.75052e-09 Force max component initial, final = 0.363153 2.92463e-09 Final line search alpha, max atom move = 1 2.92463e-09 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42795 | 0.42795 | 0.42795 | 0.0 | 80.37 Neigh | 0.026925 | 0.026925 | 0.026925 | 0.0 | 5.06 Comm | 0.019201 | 0.019201 | 0.019201 | 0.0 | 3.61 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.14 Other | | 0.05755 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 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 : 951194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951194 -389.44112 -389.44112 214.43154 245.2064 22.475279 375.61294 -389.44112 0 951200 -389.44227 -389.44227 -104.08515 -77.200577 -277.82356 42.768693 -389.44227 0 951300 -389.44312 -389.44312 3.2001441 3.175583 6.6798406 -0.25499133 -389.44312 0 951400 -389.44314 -389.44314 -2.7708334 -6.5623395 2.5865274 -4.3366881 -389.44314 0 951500 -389.44315 -389.44315 -1.087515 -0.85009905 -1.3734715 -1.0389745 -389.44315 0 951600 -389.44315 -389.44315 -0.023451183 -0.020954952 -0.02151072 -0.027887876 -389.44315 0 951700 -389.44315 -389.44315 -5.1056244e-05 -0.00013364464 0.00052829753 -0.00054782162 -389.44315 0 951800 -389.44315 -389.44315 0.002774895 0.0035687232 0.0023113612 0.0024446006 -389.44315 0 951831 -389.44315 -389.44315 0.0032402211 0.001812997 0.0022157467 0.0056919196 -389.44315 0 Loop time of 0.56529 on 1 procs for 637 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.441122922 -389.443145891 -389.443145891 Force two-norm initial, final = 0.553541 7.73813e-06 Force max component initial, final = 0.452862 6.86225e-06 Final line search alpha, max atom move = 1 6.86225e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42496 | 0.42496 | 0.42496 | 0.0 | 75.18 Neigh | 0.055029 | 0.055029 | 0.055029 | 0.0 | 9.73 Comm | 0.0297 | 0.0297 | 0.0297 | 0.0 | 5.25 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.11 Other | | 0.05486 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 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 : 951831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951831 -389.41931 -389.41931 282.91398 370.98732 44.794551 432.96006 -389.41931 0 951900 -389.4219 -389.4219 -3.830413 0.12643936 3.12445 -14.742128 -389.4219 0 952000 -389.42201 -389.42201 0.32613249 -1.4474922 2.3901988 0.035690935 -389.42201 0 952100 -389.42201 -389.42201 -0.015190427 0.011098435 -0.037291216 -0.019378498 -389.42201 0 952200 -389.42201 -389.42201 0.0007467742 0.00068127505 0.001459521 9.9526534e-05 -389.42201 0 952279 -389.42201 -389.42201 -0.00012987206 -0.00024451073 -6.5341984e-05 -7.9763474e-05 -389.42201 0 Loop time of 0.315841 on 1 procs for 448 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.41930582 -389.422009335 -389.422009335 Force two-norm initial, final = 0.700479 3.21845e-07 Force max component initial, final = 0.522206 2.94979e-07 Final line search alpha, max atom move = 1 2.94979e-07 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24627 | 0.24627 | 0.24627 | 0.0 | 77.97 Neigh | 0.024745 | 0.024745 | 0.024745 | 0.0 | 7.83 Comm | 0.011355 | 0.011355 | 0.011355 | 0.0 | 3.60 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.12 Other | | 0.033 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 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 : 952279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952279 -389.40714 -389.40714 258.0587 307.91539 29.965088 436.29562 -389.40714 0 952300 -389.40909 -389.40909 20.364668 14.332662 41.589587 5.1717558 -389.40909 0 952400 -389.40975 -389.40975 -0.23840788 -0.64673041 0.19855926 -0.26705248 -389.40975 0 952500 -389.40976 -389.40976 0.99968093 0.53464475 0.84725641 1.6171416 -389.40976 0 952600 -389.40976 -389.40976 1.6534918 2.4416013 0.60370126 1.9151729 -389.40976 0 952700 -389.40976 -389.40976 -0.18001774 -0.088865411 -0.13820197 -0.31298583 -389.40976 0 952800 -389.40976 -389.40976 -0.030111061 -0.014779765 -0.042992521 -0.032560897 -389.40976 0 952809 -389.40976 -389.40976 0.0063677184 0.0050838813 0.0092521961 0.0047670777 -389.40976 0 Loop time of 0.379954 on 1 procs for 530 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.407141602 -389.409759411 -389.409759411 Force two-norm initial, final = 0.653819 2.0756e-05 Force max component initial, final = 0.526512 1.1175e-05 Final line search alpha, max atom move = 1 1.1175e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29671 | 0.29671 | 0.29671 | 0.0 | 78.09 Neigh | 0.028562 | 0.028562 | 0.028562 | 0.0 | 7.52 Comm | 0.014388 | 0.014388 | 0.014388 | 0.0 | 3.79 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.03 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.13 Other | | 0.0397 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14538 ave 14538 max 14538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14538 Ave neighs/atom = 125.328 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 : 952809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952809 -389.4028 -389.4028 275.38929 329.57906 30.883793 465.70503 -389.4028 0 952900 -389.40572 -389.40572 11.360851 5.9070713 -0.44915914 28.624642 -389.40572 0 953000 -389.40584 -389.40584 3.3027868 1.5557306 5.5203069 2.832323 -389.40584 0 953100 -389.40584 -389.40584 1.8324673 3.0586067 0.92571193 1.5130832 -389.40584 0 953200 -389.40585 -389.40585 -1.9297304 2.5380546 -3.5800635 -4.7471822 -389.40585 0 953300 -389.40586 -389.40586 -0.28799169 -0.20916054 -0.12091973 -0.53389479 -389.40586 0 953400 -389.40586 -389.40586 -6.5912303e-05 -0.00022932399 1.0367635e-05 2.1219443e-05 -389.40586 0 953459 -389.40586 -389.40586 0.0011446904 0.0011613774 0.001324755 0.00094793885 -389.40586 0 Loop time of 0.441666 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 = -389.402799768 -389.405858539 -389.405858539 Force two-norm initial, final = 0.696392 2.42102e-06 Force max component initial, final = 0.562312 1.60123e-06 Final line search alpha, max atom move = 1 1.60123e-06 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33415 | 0.33415 | 0.33415 | 0.0 | 75.66 Neigh | 0.047672 | 0.047672 | 0.047672 | 0.0 | 10.79 Comm | 0.016652 | 0.016652 | 0.016652 | 0.0 | 3.77 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.13 Other | | 0.04251 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 135 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953459 -389.40772 -389.40772 217.87582 213.18846 29.388605 411.05041 -389.40772 0 953500 -389.40933 -389.40933 -111.19008 -167.1387 -169.56293 3.1313784 -389.40933 0 953600 -389.40973 -389.40973 -0.096728456 -2.4561438 0.75063446 1.415324 -389.40973 0 953700 -389.40974 -389.40974 0.75601262 0.68065036 0.80913256 0.77825495 -389.40974 0 953800 -389.40974 -389.40974 0.35294268 0.51879705 0.36194678 0.1780842 -389.40974 0 953900 -389.40974 -389.40974 -0.00011162682 -0.03667118 0.012298489 0.024037811 -389.40974 0 954000 -389.40974 -389.40974 -2.6482548e-05 -2.436341e-05 -3.8776825e-06 -5.1206551e-05 -389.40974 0 954003 -389.40974 -389.40974 -2.8417051e-06 4.5048406e-06 1.7883129e-05 -3.0913085e-05 -389.40974 0 Loop time of 0.386124 on 1 procs for 544 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 = -389.407718251 -389.409735682 -389.409735682 Force two-norm initial, final = 0.564869 2.05516e-07 Force max component initial, final = 0.496649 4.79826e-08 Final line search alpha, max atom move = 1 4.79826e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3059 | 0.3059 | 0.3059 | 0.0 | 79.22 Neigh | 0.024668 | 0.024668 | 0.024668 | 0.0 | 6.39 Comm | 0.013869 | 0.013869 | 0.013869 | 0.0 | 3.59 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.14 Other | | 0.04102 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 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 : 954003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954003 -389.412 -389.412 98.879176 28.596866 12.620507 255.42016 -389.412 0 954100 -389.41258 -389.41258 0.0041657552 0.12802216 -0.45816287 0.34263798 -389.41258 0 954200 -389.4126 -389.4126 -0.052733905 -0.25946987 -0.016159552 0.1174277 -389.4126 0 954300 -389.4126 -389.4126 -0.0064097729 -0.016767925 0.0084497623 -0.010911156 -389.4126 0 954400 -389.4126 -389.4126 -1.4230398e-05 0.00014128448 0.00025198795 -0.00043596363 -389.4126 0 954500 -389.4126 -389.4126 -3.4615948e-06 -3.4502577e-06 -3.4090089e-06 -3.5255179e-06 -389.4126 0 954600 -389.4126 -389.4126 1.2054055e-08 8.9128184e-09 2.0650173e-08 6.5991738e-09 -389.4126 0 954653 -389.4126 -389.4126 -2.3862449e-09 -1.8817624e-09 -2.3432984e-09 -2.9336739e-09 -389.4126 0 Loop time of 0.459787 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 = -389.412001866 -389.412597706 -389.412597706 Force two-norm initial, final = 0.312969 1.16968e-11 Force max component initial, final = 0.308764 3.54559e-12 Final line search alpha, max atom move = 1 3.54559e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3726 | 0.3726 | 0.3726 | 0.0 | 81.04 Neigh | 0.021225 | 0.021225 | 0.021225 | 0.0 | 4.62 Comm | 0.015984 | 0.015984 | 0.015984 | 0.0 | 3.48 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.13 Other | | 0.04924 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 954653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954653 -389.41115 -389.41115 81.661837 26.311806 12.238602 206.4351 -389.41115 0 954700 -389.41148 -389.41148 -5.80864 -7.4106467 -4.3263034 -5.6889699 -389.41148 0 954800 -389.41152 -389.41152 -0.47559727 -0.62091113 -0.22944319 -0.57643747 -389.41152 0 954900 -389.41152 -389.41152 -0.089753317 -0.13694648 -0.031951535 -0.10036194 -389.41152 0 955000 -389.41152 -389.41152 -0.22668703 0.099647495 -0.47789282 -0.30181578 -389.41152 0 955100 -389.41152 -389.41152 -8.0817057e-05 0.00043939273 -0.0010670809 0.00038523704 -389.41152 0 955155 -389.41152 -389.41152 5.8594071e-05 2.6842391e-05 0.00051760267 -0.00036866284 -389.41152 0 Loop time of 0.350268 on 1 procs for 502 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 = -389.411149513 -389.411523482 -389.411523482 Force two-norm initial, final = 0.253252 2.32661e-06 Force max component initial, final = 0.249604 6.26022e-07 Final line search alpha, max atom move = 1 6.26022e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28921 | 0.28921 | 0.28921 | 0.0 | 82.57 Neigh | 0.0097795 | 0.0097795 | 0.0097795 | 0.0 | 2.79 Comm | 0.012093 | 0.012093 | 0.012093 | 0.0 | 3.45 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.13 Other | | 0.03863 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 955155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955155 -389.40636 -389.40636 88.836335 23.960533 21.985918 220.56255 -389.40636 0 955200 -389.40668 -389.40668 -5.9296475 2.6889063 -0.022347905 -20.455501 -389.40668 0 955300 -389.40679 -389.40679 6.4286413 9.0042676 5.3160677 4.9655887 -389.40679 0 955400 -389.40679 -389.40679 -0.0060658351 -0.11240736 0.0090252694 0.08518459 -389.40679 0 955500 -389.40679 -389.40679 -0.016135071 -0.019197775 -0.011441254 -0.017766184 -389.40679 0 955600 -389.40679 -389.40679 4.7093689e-05 4.5721575e-05 4.7995391e-05 4.7564102e-05 -389.40679 0 955647 -389.40679 -389.40679 -5.4496383e-07 5.416227e-07 -7.5007713e-07 -1.4264371e-06 -389.40679 0 Loop time of 0.326061 on 1 procs for 492 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 = -389.406355869 -389.406794411 -389.406794411 Force two-norm initial, final = 0.270712 7.4634e-09 Force max component initial, final = 0.266736 1.7247e-09 Final line search alpha, max atom move = 1 1.7247e-09 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24716 | 0.24716 | 0.24716 | 0.0 | 75.80 Neigh | 0.034752 | 0.034752 | 0.034752 | 0.0 | 10.66 Comm | 0.012155 | 0.012155 | 0.012155 | 0.0 | 3.73 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.02 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.13 Other | | 0.0315 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 955647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955647 -389.40028 -389.40028 16.081232 -140.81199 26.186719 162.86897 -389.40028 0 955700 -389.40048 -389.40048 -1.6847298 6.1556218 -14.284198 3.0743872 -389.40048 0 955800 -389.40053 -389.40053 -1.8338342 -2.9931467 -1.0422952 -1.4660606 -389.40053 0 955900 -389.40053 -389.40053 -0.62170235 -0.48979482 0.090824739 -1.466137 -389.40053 0 956000 -389.40053 -389.40053 1.9015101 2.5455709 2.4452883 0.71367096 -389.40053 0 956100 -389.40053 -389.40053 -0.0014110785 0.0037364427 0.0041471141 -0.012116792 -389.40053 0 956200 -389.40053 -389.40053 -0.01581698 -0.013307665 -0.028679847 -0.0054634279 -389.40053 0 956281 -389.40053 -389.40053 0.0017205697 0.0010156373 0.0016806726 0.0024653992 -389.40053 0 Loop time of 0.397285 on 1 procs for 634 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 = -389.400284275 -389.400527201 -389.400527201 Force two-norm initial, final = 0.263533 4.01755e-06 Force max component initial, final = 0.197008 2.98139e-06 Final line search alpha, max atom move = 1 2.98139e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33243 | 0.33243 | 0.33243 | 0.0 | 83.67 Neigh | 0.0076125 | 0.0076125 | 0.0076125 | 0.0 | 1.92 Comm | 0.013537 | 0.013537 | 0.013537 | 0.0 | 3.41 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.13 Other | | 0.04306 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 956281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956281 -389.39724 -389.39724 -65.520898 -271.77451 30.944156 44.267659 -389.39724 0 956300 -389.39745 -389.39745 1.7656358 1.5167717 2.1143255 1.6658103 -389.39745 0 956400 -389.39745 -389.39745 -0.0013676832 -0.0048352584 0.012752567 -0.012020358 -389.39745 0 956500 -389.39745 -389.39745 -0.00038502769 0.0023110365 -0.0050571782 0.0015910587 -389.39745 0 956600 -389.39745 -389.39745 -5.0615573e-06 -3.996396e-06 -1.2872604e-05 1.6843284e-06 -389.39745 0 956626 -389.39745 -389.39745 -3.3138563e-06 -2.4928542e-06 4.0881235e-07 -7.857527e-06 -389.39745 0 Loop time of 0.24096 on 1 procs for 345 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 = -389.397238156 -389.397453633 -389.397453633 Force two-norm initial, final = 0.337424 3.7797e-08 Force max component initial, final = 0.32877 1.05314e-08 Final line search alpha, max atom move = 1 1.05314e-08 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2003 | 0.2003 | 0.2003 | 0.0 | 83.12 Neigh | 0.0051341 | 0.0051341 | 0.0051341 | 0.0 | 2.13 Comm | 0.0082839 | 0.0082839 | 0.0082839 | 0.0 | 3.44 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.03 Modify | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.14 Other | | 0.02683 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 956626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956626 -389.39761 -389.39761 -89.538317 -246.16706 38.778298 -61.226188 -389.39761 0 956700 -389.39793 -389.39793 1.4834408 1.8262444 0.8236834 1.8003945 -389.39793 0 956800 -389.39793 -389.39793 0.48284428 -0.031563511 0.83126183 0.64883452 -389.39793 0 956900 -389.39793 -389.39793 0.34233605 0.65034717 -0.052238054 0.42889904 -389.39793 0 957000 -389.39793 -389.39793 -0.56811667 -1.2699966 -3.2882696 2.8539162 -389.39793 0 957100 -389.39793 -389.39793 -0.061740865 -0.042598897 -0.073159573 -0.069464126 -389.39793 0 957200 -389.39793 -389.39793 -0.041027316 -0.014550902 -0.047256511 -0.061274535 -389.39793 0 957300 -389.39793 -389.39793 -0.019212663 -0.0053434573 -0.029388629 -0.022905903 -389.39793 0 957316 -389.39793 -389.39793 -0.0074715493 -0.013458413 -0.0097185253 0.00076229028 -389.39793 0 Loop time of 0.441774 on 1 procs for 690 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 = -389.397609291 -389.397932522 -389.397932522 Force two-norm initial, final = 0.313688 2.45596e-05 Force max component initial, final = 0.297763 1.62819e-05 Final line search alpha, max atom move = 1 1.62819e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37287 | 0.37287 | 0.37287 | 0.0 | 84.40 Neigh | 0.0041411 | 0.0041411 | 0.0041411 | 0.0 | 0.94 Comm | 0.014869 | 0.014869 | 0.014869 | 0.0 | 3.37 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.14 Other | | 0.04916 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 957316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957316 -389.40206 -389.40206 -168.93715 -344.47191 23.023401 -185.36294 -389.40206 0 957400 -389.40289 -389.40289 -1.3005945 -3.5984339 0.86386298 -1.1672126 -389.40289 0 957500 -389.4029 -389.4029 0.86352414 0.79996281 1.0027734 0.78783619 -389.4029 0 957600 -389.4029 -389.4029 0.052282748 0.073252778 0.031532677 0.05206279 -389.4029 0 957700 -389.4029 -389.4029 0.00092229609 0.0096302279 0.0053216755 -0.012185015 -389.4029 0 957800 -389.4029 -389.4029 2.5237364e-07 1.409203e-07 -5.2588667e-07 1.1420873e-06 -389.4029 0 957863 -389.4029 -389.4029 -7.5724807e-07 -4.6872688e-07 -2.5891404e-07 -1.5441033e-06 -389.4029 0 Loop time of 0.355567 on 1 procs for 547 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 = -389.40206116 -389.402901182 -389.402901182 Force two-norm initial, final = 0.478372 2.16785e-09 Force max component initial, final = 0.416606 1.86714e-09 Final line search alpha, max atom move = 1 1.86714e-09 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29296 | 0.29296 | 0.29296 | 0.0 | 82.39 Neigh | 0.011379 | 0.011379 | 0.011379 | 0.0 | 3.20 Comm | 0.012438 | 0.012438 | 0.012438 | 0.0 | 3.50 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.14 Other | | 0.03819 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 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 : 957863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957863 -389.41287 -389.41287 -151.97588 -292.17614 37.715605 -201.46712 -389.41287 0 957900 -389.41365 -389.41365 6.7713928 -11.712309 30.249498 1.7769896 -389.41365 0 958000 -389.41371 -389.41371 0.14431935 0.089221625 -0.063466058 0.40720248 -389.41371 0 958100 -389.41371 -389.41371 -0.91824384 -1.0354384 -0.80577751 -0.91351565 -389.41371 0 958200 -389.41371 -389.41371 0.14955167 0.16842542 0.22996315 0.050266436 -389.41371 0 958300 -389.41371 -389.41371 -0.016763446 -0.031811945 -0.021214437 0.0027360441 -389.41371 0 958400 -389.41371 -389.41371 -0.0090862725 -0.021284865 -0.0056841773 -0.00028977543 -389.41371 0 958499 -389.41371 -389.41371 0.00021216972 0.0022343317 -0.00035814075 -0.0012396818 -389.41371 0 Loop time of 0.405566 on 1 procs for 636 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 = -389.41286863 -389.413710686 -389.413710686 Force two-norm initial, final = 0.436239 3.3343e-06 Force max component initial, final = 0.353256 2.70154e-06 Final line search alpha, max atom move = 1 2.70154e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3298 | 0.3298 | 0.3298 | 0.0 | 81.32 Neigh | 0.017572 | 0.017572 | 0.017572 | 0.0 | 4.33 Comm | 0.014339 | 0.014339 | 0.014339 | 0.0 | 3.54 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.14 Other | | 0.04316 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14521 ave 14521 max 14521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14521 Ave neighs/atom = 125.181 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 : 958499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958499 -389.42666 -389.42666 -72.982159 -150.60621 77.187348 -145.52762 -389.42666 0 958500 -389.42669 -389.42669 72.5767 35.299939 147.09666 35.333507 -389.42669 0 958600 -389.4271 -389.4271 1.0384577 -2.8124004 3.1082791 2.8194943 -389.4271 0 958700 -389.4271 -389.4271 0.26583315 -0.4795087 0.63426221 0.64274596 -389.4271 0 958800 -389.4271 -389.4271 0.0048595647 0.0034872241 0.00687984 0.00421163 -389.4271 0 958900 -389.4271 -389.4271 0.0002571723 0.00037668878 0.00013641087 0.00025841726 -389.4271 0 959000 -389.4271 -389.4271 2.4368289e-07 1.9235123e-07 2.662746e-07 2.7242282e-07 -389.4271 0 959045 -389.4271 -389.4271 -1.0848153e-09 3.2194365e-09 3.7429598e-09 -1.0216842e-08 -389.4271 0 Loop time of 0.354397 on 1 procs for 546 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 = -389.426663764 -389.42710489 -389.42710489 Force two-norm initial, final = 0.273637 2.00196e-11 Force max component initial, final = 0.182041 1.23498e-11 Final line search alpha, max atom move = 1 1.23498e-11 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28672 | 0.28672 | 0.28672 | 0.0 | 80.90 Neigh | 0.016569 | 0.016569 | 0.016569 | 0.0 | 4.68 Comm | 0.012947 | 0.012947 | 0.012947 | 0.0 | 3.65 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.13 Other | | 0.03759 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14521 ave 14521 max 14521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14521 Ave neighs/atom = 125.181 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 : 959045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959045 -389.43946 -389.43946 8.014475 -29.187459 121.59495 -68.364067 -389.43946 0 959100 -389.43957 -389.43957 -0.26585352 -0.79095196 -0.0089664862 0.0023578893 -389.43957 0 959200 -389.43957 -389.43957 0.65317617 0.74490312 0.94371501 0.27091037 -389.43957 0 959300 -389.43957 -389.43957 0.063556745 0.054148633 0.070349146 0.066172458 -389.43957 0 959400 -389.43957 -389.43957 0.030928082 -0.0075724938 -0.018461305 0.11881805 -389.43957 0 959500 -389.43957 -389.43957 3.7004505e-06 -6.4734231e-05 -5.0610531e-05 0.00012644611 -389.43957 0 959600 -389.43957 -389.43957 -1.1384537e-05 -1.0374954e-05 -1.3757294e-05 -1.0021365e-05 -389.43957 0 959700 -389.43957 -389.43957 4.0001284e-09 1.2088268e-08 1.4288221e-08 -1.4376104e-08 -389.43957 0 959800 -389.43957 -389.43957 1.0621567e-08 1.0371846e-08 -2.1026947e-09 2.359555e-08 -389.43957 0 959851 -389.43957 -389.43957 6.6361615e-11 1.5037234e-09 5.3790933e-10 -1.8425479e-09 -389.43957 0 Loop time of 0.519118 on 1 procs for 806 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 = -389.43945731 -389.439573218 -389.439573218 Force two-norm initial, final = 0.173669 8.36859e-12 Force max component initial, final = 0.146951 2.22705e-12 Final line search alpha, max atom move = 1 2.22705e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43416 | 0.43416 | 0.43416 | 0.0 | 83.63 Neigh | 0.0079091 | 0.0079091 | 0.0079091 | 0.0 | 1.52 Comm | 0.017933 | 0.017933 | 0.017933 | 0.0 | 3.45 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.15 Other | | 0.0582 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 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 : 959851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959851 -389.44911 -389.44911 79.551657 61.642164 161.36422 15.648584 -389.44911 0 959900 -389.44913 -389.44913 -0.0018008325 -0.020901737 0.022565565 -0.0070663253 -389.44913 0 960000 -389.44913 -389.44913 -0.11513953 -0.093386223 -0.18354336 -0.068489013 -389.44913 0 960100 -389.44913 -389.44913 -0.030642279 0.0047208059 -0.045200263 -0.051447379 -389.44913 0 960178 -389.44913 -389.44913 -0.0048276987 -0.0047982562 -0.003943127 -0.0057417128 -389.44913 0 Loop time of 0.209015 on 1 procs for 327 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 = -389.449109468 -389.449128898 -389.449128898 Force two-norm initial, final = 0.209638 1.36489e-05 Force max component initial, final = 0.195009 6.94002e-06 Final line search alpha, max atom move = 1 6.94002e-06 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17548 | 0.17548 | 0.17548 | 0.0 | 83.95 Neigh | 0.0017948 | 0.0017948 | 0.0017948 | 0.0 | 0.86 Comm | 0.0072751 | 0.0072751 | 0.0072751 | 0.0 | 3.48 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.03 Modify | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.14 Other | | 0.02411 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 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 : 960178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960178 -389.45502 -389.45502 104.40352 100.15704 169.29974 43.753783 -389.45502 0 960200 -389.45511 -389.45511 -5.7492609 11.967895 -16.739445 -12.476232 -389.45511 0 960300 -389.45512 -389.45512 0.13966529 0.42696047 0.12531581 -0.13328041 -389.45512 0 960400 -389.45512 -389.45512 0.20864898 0.10314203 0.23052031 0.2922846 -389.45512 0 960500 -389.45512 -389.45512 0.19141885 0.22697862 0.095534748 0.25174318 -389.45512 0 960600 -389.45512 -389.45512 -0.019799405 -0.0089760158 -0.0031409633 -0.047281236 -389.45512 0 960674 -389.45512 -389.45512 0.0014326685 0.0014445658 0.0017426584 0.0011107813 -389.45512 0 Loop time of 0.314525 on 1 procs for 496 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 = -389.455021 -389.455122523 -389.455122523 Force two-norm initial, final = 0.244599 3.06178e-06 Force max component initial, final = 0.20462 2.10624e-06 Final line search alpha, max atom move = 1 2.10624e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26168 | 0.26168 | 0.26168 | 0.0 | 83.20 Neigh | 0.0070925 | 0.0070925 | 0.0070925 | 0.0 | 2.25 Comm | 0.010893 | 0.010893 | 0.010893 | 0.0 | 3.46 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.03 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.15 Other | | 0.03431 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 960674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960674 -389.45657 -389.45657 41.779004 48.33994 106.41297 -29.415893 -389.45657 0 960700 -389.45665 -389.45665 -0.42802999 1.1376823 -1.4367392 -0.9850331 -389.45665 0 960800 -389.45665 -389.45665 -0.00064238269 -0.076303072 -0.0067581481 0.081134072 -389.45665 0 960854 -389.45665 -389.45665 -0.0010469989 -0.0011978091 -0.0010644334 -0.00087875421 -389.45665 0 Loop time of 0.117732 on 1 procs for 180 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.456571952 -389.456651856 -389.456651856 Force two-norm initial, final = 0.14809 2.25878e-06 Force max component initial, final = 0.128635 1.448e-06 Final line search alpha, max atom move = 1 1.448e-06 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097565 | 0.097565 | 0.097565 | 0.0 | 82.87 Neigh | 0.0027754 | 0.0027754 | 0.0027754 | 0.0 | 2.36 Comm | 0.004148 | 0.004148 | 0.004148 | 0.0 | 3.52 Output | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.03 Modify | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.14 Other | | 0.01303 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 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 : 960854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960854 -389.45198 -389.45198 -11.255428 6.8714045 50.792211 -91.4299 -389.45198 0 960900 -389.45212 -389.45212 -0.56858388 -0.25926662 -0.90798616 -0.53849884 -389.45212 0 961000 -389.45213 -389.45213 0.095422955 -0.22725386 0.51444685 -0.00092412422 -389.45213 0 961100 -389.45213 -389.45213 -0.0040220005 -0.081399692 0.051439887 0.017893803 -389.45213 0 961187 -389.45213 -389.45213 0.028275771 0.019021641 0.024330309 0.041475361 -389.45213 0 Loop time of 0.218127 on 1 procs for 333 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 = -389.451982279 -389.452125832 -389.452125832 Force two-norm initial, final = 0.131435 6.50227e-05 Force max component initial, final = 0.110529 5.01465e-05 Final line search alpha, max atom move = 1 5.01465e-05 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17593 | 0.17593 | 0.17593 | 0.0 | 80.65 Neigh | 0.01071 | 0.01071 | 0.01071 | 0.0 | 4.91 Comm | 0.007834 | 0.007834 | 0.007834 | 0.0 | 3.59 Output | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.02 Modify | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.13 Other | | 0.02332 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14512 ave 14512 max 14512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14512 Ave neighs/atom = 125.103 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 : 961187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961187 -389.44159 -389.44159 9.2444274 40.889104 46.724123 -59.879945 -389.44159 0 961200 -389.44186 -389.44186 -3.293217 -10.415243 12.610635 -12.075043 -389.44186 0 961300 -389.44186 -389.44186 -0.27241417 -0.27968667 -0.24968308 -0.28787276 -389.44186 0 961400 -389.44186 -389.44186 -0.02473353 -0.030502044 -0.028131212 -0.015567335 -389.44186 0 961500 -389.44186 -389.44186 -0.0047560732 -0.0035077159 -0.0043855381 -0.0063749656 -389.44186 0 961560 -389.44186 -389.44186 -0.012215088 -0.010981735 -0.011678889 -0.013984639 -389.44186 0 Loop time of 0.254363 on 1 procs for 373 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 = -389.441585878 -389.441860579 -389.441860579 Force two-norm initial, final = 0.117488 2.57423e-05 Force max component initial, final = 0.0723861 1.69074e-05 Final line search alpha, max atom move = 1 1.69074e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21233 | 0.21233 | 0.21233 | 0.0 | 83.47 Neigh | 0.0034459 | 0.0034459 | 0.0034459 | 0.0 | 1.35 Comm | 0.0089447 | 0.0089447 | 0.0089447 | 0.0 | 3.52 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.03 Modify | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.15 Other | | 0.02919 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14512 ave 14512 max 14512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14512 Ave neighs/atom = 125.103 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961560 -389.42678 -389.42678 59.486586 99.960131 56.826889 21.672739 -389.42678 0 961600 -389.42736 -389.42736 -1.413753 -9.9512584 -3.9756018 9.6856011 -389.42736 0 961700 -389.42737 -389.42737 0.95935323 -0.12747029 2.7186619 0.28686804 -389.42737 0 961800 -389.42737 -389.42737 0.10866635 0.082488936 0.14855298 0.094957123 -389.42737 0 961900 -389.42737 -389.42737 0.10975765 0.18414056 -0.071071667 0.21620406 -389.42737 0 962000 -389.42737 -389.42737 -0.0016036567 -0.004931717 0.040384636 -0.040263889 -389.42737 0 962096 -389.42737 -389.42737 -0.00047448565 -0.00035714262 -0.00058696326 -0.00047935107 -389.42737 0 Loop time of 0.391956 on 1 procs for 536 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.426780469 -389.427370699 -389.427370699 Force two-norm initial, final = 0.160628 1.01336e-06 Force max component initial, final = 0.12084 7.09656e-07 Final line search alpha, max atom move = 1 7.09656e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31711 | 0.31711 | 0.31711 | 0.0 | 80.91 Neigh | 0.015361 | 0.015361 | 0.015361 | 0.0 | 3.92 Comm | 0.014195 | 0.014195 | 0.014195 | 0.0 | 3.62 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.14 Other | | 0.04467 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 962096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962096 -389.41027 -389.41027 121.81225 176.39765 80.135635 108.90347 -389.41027 0 962100 -389.41091 -389.41091 -68.103395 220.58024 -287.31657 -137.57385 -389.41091 0 962200 -389.41134 -389.41134 1.3074022 -0.15933644 -0.199183 4.2807261 -389.41134 0 962300 -389.41134 -389.41134 -0.057451677 -0.2568828 0.02406158 0.060466185 -389.41134 0 962400 -389.41134 -389.41134 -0.064913782 0.38015898 -0.33805397 -0.23684636 -389.41134 0 962500 -389.41134 -389.41134 -0.048137066 -0.3347404 0.17172257 0.018606635 -389.41134 0 962600 -389.41134 -389.41134 -0.012676186 -0.011651008 -0.01462542 -0.011752131 -389.41134 0 962648 -389.41134 -389.41134 -0.000683884 -0.00029313416 -0.0017989672 4.0449338e-05 -389.41134 0 Loop time of 0.36097 on 1 procs for 552 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 = -389.41027043 -389.411339625 -389.411339625 Force two-norm initial, final = 0.285397 4.54514e-06 Force max component initial, final = 0.213271 2.17565e-06 Final line search alpha, max atom move = 1 2.17565e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30061 | 0.30061 | 0.30061 | 0.0 | 83.28 Neigh | 0.0061164 | 0.0061164 | 0.0061164 | 0.0 | 1.69 Comm | 0.012608 | 0.012608 | 0.012608 | 0.0 | 3.49 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.03 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.15 Other | | 0.04098 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 16 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 : 962648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962648 -389.39531 -389.39531 159.13819 221.94627 91.066319 164.40198 -389.39531 0 962700 -389.39661 -389.39661 -1.5537325 -2.0402706 -3.3673229 0.74639609 -389.39661 0 962800 -389.39666 -389.39666 2.181115 3.8437368 0.075451006 2.6241572 -389.39666 0 962900 -389.39666 -389.39666 0.31196711 0.11604535 0.35401773 0.46583825 -389.39666 0 963000 -389.39666 -389.39666 0.029869575 0.11008428 -0.30855432 0.28807876 -389.39666 0 963100 -389.39666 -389.39666 -0.0062925519 -0.0074763139 -0.003806059 -0.0075952826 -389.39666 0 963200 -389.39666 -389.39666 -0.00051080119 -0.00063769313 0.00025396761 -0.0011486781 -389.39666 0 963300 -389.39666 -389.39666 -2.2224558e-05 -7.7997323e-05 -0.00011869701 0.00013002066 -389.39666 0 963400 -389.39666 -389.39666 4.7531604e-06 5.4013568e-06 4.1934954e-06 4.664629e-06 -389.39666 0 963426 -389.39666 -389.39666 5.2197262e-08 -4.2497964e-07 1.9391085e-07 3.8766058e-07 -389.39666 0 Loop time of 0.500324 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.395314429 -389.39666465 -389.39666465 Force two-norm initial, final = 0.367021 7.37384e-10 Force max component initial, final = 0.268407 5.14008e-10 Final line search alpha, max atom move = 1 5.14008e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41169 | 0.41169 | 0.41169 | 0.0 | 82.28 Neigh | 0.014291 | 0.014291 | 0.014291 | 0.0 | 2.86 Comm | 0.017769 | 0.017769 | 0.017769 | 0.0 | 3.55 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.03 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.14 Other | | 0.05573 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 47 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 : 963426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963426 -389.38153 -389.38153 100.80529 113.19946 48.588437 140.62796 -389.38153 0 963500 -389.38243 -389.38243 -2.1583594 -3.3999881 -2.8474258 -0.22766424 -389.38243 0 963600 -389.38244 -389.38244 0.0019076867 -0.0023998921 0.04276681 -0.034643858 -389.38244 0 963700 -389.38244 -389.38244 0.05364715 0.047584654 0.039759442 0.073597354 -389.38244 0 963800 -389.38244 -389.38244 0.0059042408 0.17213904 -0.18068074 0.02625443 -389.38244 0 963900 -389.38244 -389.38244 0.0028952528 -0.03952537 0.021843652 0.026367477 -389.38244 0 964000 -389.38244 -389.38244 0.0012688019 -0.0069085652 0.0045261633 0.0061888076 -389.38244 0 964049 -389.38244 -389.38244 -6.092454e-05 -0.00029918119 2.8603362e-05 8.7804211e-05 -389.38244 0 Loop time of 0.400438 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 = -389.381534888 -389.382444844 -389.382444844 Force two-norm initial, final = 0.2429 1.02042e-06 Force max component initial, final = 0.170118 3.61972e-07 Final line search alpha, max atom move = 1 3.61972e-07 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31928 | 0.31928 | 0.31928 | 0.0 | 79.73 Neigh | 0.023166 | 0.023166 | 0.023166 | 0.0 | 5.79 Comm | 0.014783 | 0.014783 | 0.014783 | 0.0 | 3.69 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.13 Other | | 0.04256 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 964049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964049 -389.36457 -389.36457 70.330027 55.555619 24.255771 131.17869 -389.36457 0 964100 -389.36525 -389.36525 -4.1610119 -4.2916448 -4.1742623 -4.0171285 -389.36525 0 964200 -389.36529 -389.36529 -0.1417161 -0.14310959 -0.15190754 -0.13013117 -389.36529 0 964300 -389.36529 -389.36529 -0.23592491 0.12609085 -0.31583178 -0.51803379 -389.36529 0 964400 -389.36529 -389.36529 0.0019398153 0.0031696532 0.00078003624 0.0018697564 -389.36529 0 964487 -389.36529 -389.36529 2.3941004e-06 8.8843129e-06 -7.8286033e-05 7.6584022e-05 -389.36529 0 Loop time of 0.297771 on 1 procs for 438 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 = -389.364574452 -389.36528807 -389.36528807 Force two-norm initial, final = 0.191461 6.772e-07 Force max component initial, final = 0.158719 2.08127e-07 Final line search alpha, max atom move = 1 2.08127e-07 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24301 | 0.24301 | 0.24301 | 0.0 | 81.61 Neigh | 0.010571 | 0.010571 | 0.010571 | 0.0 | 3.55 Comm | 0.010598 | 0.010598 | 0.010598 | 0.0 | 3.56 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.15 Other | | 0.03306 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964487 -389.36897 -389.36897 -68.342133 -11.669859 -29.308574 -164.04797 -389.36897 0 964500 -389.36922 -389.36922 -35.84186 -23.680546 -28.697603 -55.147433 -389.36922 0 964600 -389.36934 -389.36934 -0.10911725 -0.14403985 -0.16351381 -0.0197981 -389.36934 0 964700 -389.36934 -389.36934 -0.12776269 -0.25957683 0.012966773 -0.13667801 -389.36934 0 964800 -389.36934 -389.36934 -0.30043965 0.18356354 -0.88616395 -0.19871855 -389.36934 0 964900 -389.36934 -389.36934 0.012187495 0.012784452 0.012194106 0.011583928 -389.36934 0 965000 -389.36934 -389.36934 -0.00021337133 -0.00062663566 -0.00024855496 0.00023507663 -389.36934 0 965072 -389.36934 -389.36934 0.00066410783 0.0039633103 0.0049745603 -0.0069455471 -389.36934 0 Loop time of 0.397339 on 1 procs for 585 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 = -389.36896858 -389.369342081 -389.369342081 Force two-norm initial, final = 0.206009 1.14571e-05 Force max component initial, final = 0.198521 8.40615e-06 Final line search alpha, max atom move = 1 8.40615e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31522 | 0.31522 | 0.31522 | 0.0 | 79.33 Neigh | 0.025825 | 0.025825 | 0.025825 | 0.0 | 6.50 Comm | 0.014127 | 0.014127 | 0.014127 | 0.0 | 3.56 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.14 Other | | 0.0415 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 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 : 965072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965072 -389.34989 -389.34989 63.230574 70.698265 -25.562991 144.55645 -389.34989 0 965100 -389.35045 -389.35045 -8.348486 -6.2774976 -11.012509 -7.7554515 -389.35045 0 965200 -389.35053 -389.35053 0.0016777638 -0.40327179 0.13887705 0.26942803 -389.35053 0 965300 -389.35053 -389.35053 -0.15977648 0.76010652 -0.73584058 -0.50359538 -389.35053 0 965400 -389.35053 -389.35053 0.30984296 0.4858527 0.29538058 0.14829559 -389.35053 0 965500 -389.35053 -389.35053 0.0011767993 0.00043348571 0.0073589277 -0.0042620156 -389.35053 0 965600 -389.35053 -389.35053 0.0034509857 0.0052786363 0.0067066763 -0.0016323554 -389.35053 0 965689 -389.35053 -389.35053 -0.0002026139 -0.0030433525 -0.0018287458 0.0042642566 -389.35053 0 Loop time of 0.377265 on 1 procs for 617 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 = -389.349886153 -389.350527691 -389.350527691 Force two-norm initial, final = 0.209235 6.82663e-06 Force max component initial, final = 0.174907 5.15914e-06 Final line search alpha, max atom move = 1 5.15914e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31431 | 0.31431 | 0.31431 | 0.0 | 83.31 Neigh | 0.0082247 | 0.0082247 | 0.0082247 | 0.0 | 2.18 Comm | 0.013064 | 0.013064 | 0.013064 | 0.0 | 3.46 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.03 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.14 Other | | 0.04104 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 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 : 965689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965689 -389.33284 -389.33284 61.040961 122.09184 -78.052439 139.08348 -389.33284 0 965700 -389.33327 -389.33327 -0.75550004 0.0038716429 -8.7761442 6.5057724 -389.33327 0 965800 -389.33341 -389.33341 1.694957 3.1171864 5.5268195 -3.5591349 -389.33341 0 965900 -389.33341 -389.33341 0.2590515 0.35410509 0.36165031 0.061399097 -389.33341 0 966000 -389.33341 -389.33341 0.31142147 -0.0013053203 0.13541511 0.80015463 -389.33341 0 966100 -389.33341 -389.33341 0.0058172078 0.00670004 -0.0032377147 0.013989298 -389.33341 0 966186 -389.33341 -389.33341 -0.0011308414 -0.0012817398 -0.0013024748 -0.00080830952 -389.33341 0 Loop time of 0.335295 on 1 procs for 497 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 = -389.332840368 -389.333407603 -389.333407603 Force two-norm initial, final = 0.250611 3.96005e-06 Force max component initial, final = 0.168312 1.57681e-06 Final line search alpha, max atom move = 1 1.57681e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26869 | 0.26869 | 0.26869 | 0.0 | 80.14 Neigh | 0.018161 | 0.018161 | 0.018161 | 0.0 | 5.42 Comm | 0.012021 | 0.012021 | 0.012021 | 0.0 | 3.59 Output | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.02 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.15 Other | | 0.03585 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 966186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966186 -389.32136 -389.32136 96.319756 225.93832 -93.665294 156.68624 -389.32136 0 966200 -389.32182 -389.32182 -0.78407784 1.7004057 -3.8961236 -0.15651568 -389.32182 0 966300 -389.32201 -389.32201 1.739695 -0.16991943 3.7052948 1.6837097 -389.32201 0 966400 -389.32203 -389.32203 0.087251439 -0.21011162 0.21547913 0.2563868 -389.32203 0 966500 -389.32203 -389.32203 0.93502651 1.407887 0.94291195 0.4542806 -389.32203 0 966600 -389.32203 -389.32203 -0.0095882038 0.10844829 -0.05498548 -0.082227422 -389.32203 0 966700 -389.32203 -389.32203 0.050364241 0.086833637 0.073457967 -0.0091988805 -389.32203 0 966800 -389.32203 -389.32203 0.004551697 -0.03956938 0.069407067 -0.016182597 -389.32203 0 966900 -389.32203 -389.32203 0.00068691702 0.0048548777 0.0059200189 -0.0087141455 -389.32203 0 967000 -389.32203 -389.32203 2.2840333e-05 8.9489441e-05 -4.1979797e-05 2.1011356e-05 -389.32203 0 967100 -389.32203 -389.32203 2.4068281e-06 4.9887106e-06 -5.5897039e-08 2.2876708e-06 -389.32203 0 967200 -389.32203 -389.32203 -3.3454775e-09 -1.0436637e-08 -2.7339048e-09 3.1341095e-09 -389.32203 0 967280 -389.32203 -389.32203 -8.267949e-09 1.8974635e-08 -2.248055e-08 -2.1297932e-08 -389.32203 0 Loop time of 0.704906 on 1 procs for 1094 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.321361113 -389.322027462 -389.322027462 Force two-norm initial, final = 0.35632 4.99782e-11 Force max component initial, final = 0.273467 2.7225e-11 Final line search alpha, max atom move = 1 2.7225e-11 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58316 | 0.58316 | 0.58316 | 0.0 | 82.73 Neigh | 0.017662 | 0.017662 | 0.017662 | 0.0 | 2.51 Comm | 0.024659 | 0.024659 | 0.024659 | 0.0 | 3.50 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.03 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.14 Other | | 0.07824 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 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 : 967280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967280 -389.31818 -389.31818 111.87434 250.18039 -79.200867 164.64351 -389.31818 0 967300 -389.31861 -389.31861 9.9412754 -3.9438302 25.435939 8.3317171 -389.31861 0 967400 -389.31882 -389.31882 -0.74546722 -0.53256349 -1.2770665 -0.42677171 -389.31882 0 967500 -389.31882 -389.31882 0.32117599 0.24286515 0.31534166 0.40532116 -389.31882 0 967600 -389.31882 -389.31882 -0.00035305192 -0.0016963199 0.00011031616 0.00052684795 -389.31882 0 967631 -389.31882 -389.31882 0.0012341946 -0.00087368724 0.0019079063 0.0026683647 -389.31882 0 Loop time of 0.22617 on 1 procs for 351 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 = -389.318181697 -389.318820503 -389.318820503 Force two-norm initial, final = 0.378187 4.40654e-06 Force max component initial, final = 0.302886 3.23029e-06 Final line search alpha, max atom move = 1 3.23029e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18022 | 0.18022 | 0.18022 | 0.0 | 79.69 Neigh | 0.01288 | 0.01288 | 0.01288 | 0.0 | 5.69 Comm | 0.0084476 | 0.0084476 | 0.0084476 | 0.0 | 3.74 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.03 Modify | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.13 Other | | 0.02426 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 Neighbor list builds = 38 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 : 967631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967631 -389.31937 -389.31937 33.971182 36.402073 -52.328121 117.83959 -389.31937 0 967700 -389.31957 -389.31957 -14.771483 -28.667334 -5.243889 -10.403226 -389.31957 0 967800 -389.31961 -389.31961 0.21234296 0.26669934 0.22246144 0.14786811 -389.31961 0 967900 -389.31961 -389.31961 0.23624403 0.48988577 0.42327652 -0.20443022 -389.31961 0 968000 -389.31961 -389.31961 0.14023612 0.47056315 -0.66244707 0.61259227 -389.31961 0 968100 -389.31961 -389.31961 0.015620584 0.018977213 0.00930273 0.018581809 -389.31961 0 968200 -389.31961 -389.31961 -9.0471045e-05 -9.5554084e-05 -8.8666673e-05 -8.7192379e-05 -389.31961 0 968300 -389.31961 -389.31961 1.4966307e-06 1.1273669e-06 1.6965043e-06 1.6660209e-06 -389.31961 0 968400 -389.31961 -389.31961 1.6295698e-08 3.9182872e-08 -2.4206489e-08 3.3910711e-08 -389.31961 0 968462 -389.31961 -389.31961 -1.5450394e-08 -1.8406522e-08 -1.3942329e-08 -1.4002332e-08 -389.31961 0 Loop time of 0.52452 on 1 procs for 831 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.319371329 -389.319610049 -389.319610049 Force two-norm initial, final = 0.163499 3.80015e-11 Force max component initial, final = 0.142707 2.22949e-11 Final line search alpha, max atom move = 1 2.22949e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4357 | 0.4357 | 0.4357 | 0.0 | 83.07 Neigh | 0.010398 | 0.010398 | 0.010398 | 0.0 | 1.98 Comm | 0.018474 | 0.018474 | 0.018474 | 0.0 | 3.52 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.03 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.15 Other | | 0.05904 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 968462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968462 -389.32001 -389.32001 45.741545 17.624995 -17.561943 137.16158 -389.32001 0 968500 -389.32024 -389.32024 -3.2386231 2.669048 -8.0864535 -4.298464 -389.32024 0 968600 -389.32032 -389.32032 1.2978329 2.2995394 1.5134254 0.080533916 -389.32032 0 968700 -389.32032 -389.32032 0.91104894 0.16376836 0.98841744 1.580961 -389.32032 0 968800 -389.32032 -389.32032 1.3999118 1.5240877 0.34162854 2.3340191 -389.32032 0 968900 -389.32032 -389.32032 -0.043125657 -0.086730268 -0.021888537 -0.020758165 -389.32032 0 969000 -389.32032 -389.32032 -0.093985099 -0.11709821 -0.11322121 -0.051635878 -389.32032 0 969100 -389.32032 -389.32032 -0.02651081 -0.042002679 0.0039064857 -0.041436236 -389.32032 0 969200 -389.32032 -389.32032 0.011303018 0.034544662 -0.0021247523 0.0014891458 -389.32032 0 969300 -389.32032 -389.32032 0.0036021013 0.013713646 -0.01678195 0.013874608 -389.32032 0 969329 -389.32032 -389.32032 -0.00035336148 -0.0054256711 0.0062134975 -0.0018479109 -389.32032 0 Loop time of 0.572915 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 = -389.320010624 -389.320322132 -389.320322132 Force two-norm initial, final = 0.169674 2.17566e-05 Force max component initial, final = 0.166133 7.5287e-06 Final line search alpha, max atom move = 1 7.5287e-06 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46899 | 0.46899 | 0.46899 | 0.0 | 81.86 Neigh | 0.019889 | 0.019889 | 0.019889 | 0.0 | 3.47 Comm | 0.020525 | 0.020525 | 0.020525 | 0.0 | 3.58 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.14 Other | | 0.06254 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 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 : 969329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969329 -389.32083 -389.32083 75.546727 48.153318 20.604953 157.88191 -389.32083 0 969400 -389.32117 -389.32117 1.8604892 1.023549 4.0721918 0.48572685 -389.32117 0 969500 -389.32121 -389.32121 -0.11089733 -0.038308049 -0.24830875 -0.046075181 -389.32121 0 969600 -389.32121 -389.32121 -0.46468288 -0.48276079 -0.30668878 -0.60459907 -389.32121 0 969700 -389.32121 -389.32121 0.19170714 -0.011010257 0.37566112 0.21047055 -389.32121 0 969800 -389.32121 -389.32121 -0.0018244455 -0.026616183 0.042210342 -0.021067496 -389.32121 0 969900 -389.32121 -389.32121 0.00083359184 0.00054421572 0.00078573067 0.0011708291 -389.32121 0 969922 -389.32121 -389.32121 0.0036338208 0.00224357 0.0044749495 0.0041829429 -389.32121 0 Loop time of 0.431878 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 = -389.320826141 -389.321205736 -389.321205736 Force two-norm initial, final = 0.202309 7.93305e-06 Force max component initial, final = 0.191272 5.42349e-06 Final line search alpha, max atom move = 1 5.42349e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34398 | 0.34398 | 0.34398 | 0.0 | 79.65 Neigh | 0.023528 | 0.023528 | 0.023528 | 0.0 | 5.45 Comm | 0.015887 | 0.015887 | 0.015887 | 0.0 | 3.68 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.13 Other | | 0.04779 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14416 ave 14416 max 14416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14416 Ave neighs/atom = 124.276 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 : 969922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969922 -389.32242 -389.32242 35.904357 -18.668076 53.990075 72.391072 -389.32242 0 970000 -389.32247 -389.32247 1.6533057 3.6277246 -1.1433216 2.4755141 -389.32247 0 970100 -389.32247 -389.32247 0.75642181 0.66552494 0.53890227 1.0648382 -389.32247 0 970200 -389.32247 -389.32247 1.169212 0.87317043 1.270126 1.3643394 -389.32247 0 970300 -389.32248 -389.32248 0.42168829 0.38488605 0.45933549 0.42084335 -389.32248 0 970400 -389.32248 -389.32248 -0.090049128 -0.07759183 -0.099692949 -0.092862605 -389.32248 0 970500 -389.32248 -389.32248 -0.03448116 -0.037104506 -0.033130887 -0.033208089 -389.32248 0 970600 -389.32248 -389.32248 -0.02090242 -0.036182098 -0.0078460183 -0.018679143 -389.32248 0 970700 -389.32248 -389.32248 2.4761678e-05 0.00093562475 -0.00057202665 -0.00028931307 -389.32248 0 970745 -389.32248 -389.32248 1.3879165e-05 2.5067457e-05 4.4399804e-05 -2.7829767e-05 -389.32248 0 Loop time of 0.53467 on 1 procs for 823 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 = -389.322424276 -389.322477004 -389.322477004 Force two-norm initial, final = 0.112269 1.02967e-07 Force max component initial, final = 0.0877244 5.38075e-08 Final line search alpha, max atom move = 1 5.38075e-08 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44923 | 0.44923 | 0.44923 | 0.0 | 84.02 Neigh | 0.0072098 | 0.0072098 | 0.0072098 | 0.0 | 1.35 Comm | 0.018186 | 0.018186 | 0.018186 | 0.0 | 3.40 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.13 Other | | 0.05919 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14438 Ave neighs/atom = 124.466 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970745 -389.32768 -389.32768 -92.815459 -223.66851 67.330569 -122.10844 -389.32768 0 970800 -389.32806 -389.32806 -0.68908465 -0.88975219 -1.0949968 -0.082504984 -389.32806 0 970900 -389.32811 -389.32811 -0.7655196 -0.87373321 -0.36643657 -1.056389 -389.32811 0 971000 -389.32811 -389.32811 -1.0268759 -1.1440909 0.075628618 -2.0121655 -389.32811 0 971100 -389.32811 -389.32811 -0.013956124 -0.056438524 0.3365426 -0.32197245 -389.32811 0 971200 -389.32811 -389.32811 0.036160239 0.084532709 -0.061484598 0.085432606 -389.32811 0 971300 -389.32811 -389.32811 0.0033848756 -0.003714505 -0.010152326 0.024021458 -389.32811 0 971400 -389.32811 -389.32811 0.00038628233 -0.003160345 0.00070834486 0.0036108472 -389.32811 0 971500 -389.32811 -389.32811 -3.2075886e-05 -3.2579969e-05 -3.8748466e-05 -2.4899222e-05 -389.32811 0 971600 -389.32811 -389.32811 1.5061284e-08 -6.7838957e-09 -1.2666883e-07 1.7863657e-07 -389.32811 0 971679 -389.32811 -389.32811 -2.2332693e-09 -8.6498086e-09 -1.3099766e-09 3.2599771e-09 -389.32811 0 Loop time of 0.62904 on 1 procs for 934 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 = -389.32768049 -389.328113194 -389.328113194 Force two-norm initial, final = 0.322047 1.68808e-11 Force max component initial, final = 0.271068 1.04831e-11 Final line search alpha, max atom move = 1 1.04831e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51094 | 0.51094 | 0.51094 | 0.0 | 81.22 Neigh | 0.0272 | 0.0272 | 0.0272 | 0.0 | 4.32 Comm | 0.022228 | 0.022228 | 0.022228 | 0.0 | 3.53 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.03 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.14 Other | | 0.06764 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14438 Ave neighs/atom = 124.466 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 : 971679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971679 -389.34005 -389.34005 -126.50043 -216.37449 52.362162 -215.48895 -389.34005 0 971700 -389.34077 -389.34077 4.4352259 28.856403 -11.978436 -3.5722893 -389.34077 0 971800 -389.34099 -389.34099 -0.63352888 -0.49454696 -0.78509452 -0.62094518 -389.34099 0 971900 -389.341 -389.341 -0.96234963 -0.90655134 -0.97044288 -1.0100547 -389.341 0 972000 -389.341 -389.341 -0.26695194 -0.30560024 -0.24705129 -0.24820428 -389.341 0 972100 -389.341 -389.341 0.085593272 0.43765649 -0.068281068 -0.1125956 -389.341 0 972200 -389.341 -389.341 -0.16492288 -0.1522323 -0.1616271 -0.18090924 -389.341 0 972300 -389.341 -389.341 -0.083547292 -0.14097671 0.00011072065 -0.10977589 -389.341 0 972400 -389.341 -389.341 -0.00066781876 -0.0030711987 0.0007329964 0.000334746 -389.341 0 972500 -389.341 -389.341 -4.2575247e-07 -2.9346378e-06 2.8280182e-06 -1.1706378e-06 -389.341 0 972586 -389.341 -389.341 -3.3278484e-08 -5.3049663e-08 -3.5606856e-08 -1.1178933e-08 -389.341 0 Loop time of 0.576411 on 1 procs for 907 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.34005457 -389.340998486 -389.340998486 Force two-norm initial, final = 0.379754 4.1491e-10 Force max component initial, final = 0.262167 8.59673e-11 Final line search alpha, max atom move = 1 8.59673e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47186 | 0.47186 | 0.47186 | 0.0 | 81.86 Neigh | 0.022772 | 0.022772 | 0.022772 | 0.0 | 3.95 Comm | 0.020077 | 0.020077 | 0.020077 | 0.0 | 3.48 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.03 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.15 Other | | 0.06068 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 972586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972586 -389.35708 -389.35708 -129.826 -141.48167 8.9766855 -256.97301 -389.35708 0 972600 -389.35786 -389.35786 -9.5393095 -14.165678 -10.888036 -3.5642142 -389.35786 0 972700 -389.35832 -389.35832 -27.366006 -55.7973 -14.653012 -11.647704 -389.35832 0 972800 -389.35835 -389.35835 -0.22024733 -0.48773819 -0.81120531 0.63820149 -389.35835 0 972900 -389.35835 -389.35835 -0.091137164 -0.012490727 -0.22657256 -0.034348204 -389.35835 0 973000 -389.35835 -389.35835 -0.0046581906 0.014630826 -0.022733727 -0.0058716715 -389.35835 0 973036 -389.35835 -389.35835 -0.0035831307 -0.0020204794 -0.0060919282 -0.0026369845 -389.35835 0 Loop time of 0.324009 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 = -389.357084934 -389.358353749 -389.358353749 Force two-norm initial, final = 0.361594 9.28057e-06 Force max component initial, final = 0.311255 7.37456e-06 Final line search alpha, max atom move = 1 7.37456e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2416 | 0.2416 | 0.2416 | 0.0 | 74.57 Neigh | 0.037093 | 0.037093 | 0.037093 | 0.0 | 11.45 Comm | 0.012482 | 0.012482 | 0.012482 | 0.0 | 3.85 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.12 Other | | 0.03236 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14468 ave 14468 max 14468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14468 Ave neighs/atom = 124.724 Neighbor list builds = 100 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 : 973036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973036 -389.37478 -389.37478 -133.5508 -95.710335 -28.406913 -276.53516 -389.37478 0 973100 -389.37616 -389.37616 0.77355841 1.6297095 3.5613136 -2.8703479 -389.37616 0 973200 -389.37627 -389.37627 2.7746921 4.2432211 4.5912038 -0.5103486 -389.37627 0 973300 -389.37628 -389.37628 0.061686988 0.57540605 -0.22738 -0.16296508 -389.37628 0 973400 -389.37628 -389.37628 -0.059424116 -0.044612085 -0.082553162 -0.051107101 -389.37628 0 973500 -389.37628 -389.37628 -0.00035115849 -0.0002696504 -0.00046330919 -0.00032051587 -389.37628 0 973600 -389.37628 -389.37628 -8.7995599e-09 9.8191343e-10 -3.9110422e-08 1.1729829e-08 -389.37628 0 973700 -389.37628 -389.37628 3.5678187e-09 1.1884434e-08 2.0527605e-09 -3.2337385e-09 -389.37628 0 973800 -389.37628 -389.37628 1.2937268e-10 6.3400286e-09 3.4273252e-10 -6.294643e-09 -389.37628 0 973821 -389.37628 -389.37628 -2.0799806e-09 -2.3788004e-09 -1.4344042e-09 -2.4267371e-09 -389.37628 0 Loop time of 0.530931 on 1 procs for 785 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 = -389.374778377 -389.376279859 -389.376279859 Force two-norm initial, final = 0.363616 6.57357e-12 Force max component initial, final = 0.334831 2.93906e-12 Final line search alpha, max atom move = 1 2.93906e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43088 | 0.43088 | 0.43088 | 0.0 | 81.16 Neigh | 0.0226 | 0.0226 | 0.0226 | 0.0 | 4.26 Comm | 0.018934 | 0.018934 | 0.018934 | 0.0 | 3.57 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.13 Other | | 0.05767 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 973821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973821 -389.39039 -389.39039 -134.68535 -85.437905 -38.595727 -280.02243 -389.39039 0 973900 -389.39198 -389.39198 -29.668897 6.9506355 -46.724836 -49.23249 -389.39198 0 974000 -389.39202 -389.39202 0.070074152 0.17529604 -0.011218747 0.046145168 -389.39202 0 974100 -389.39202 -389.39202 -0.0028296192 0.016764627 0.0023603992 -0.027613884 -389.39202 0 974200 -389.39202 -389.39202 3.8388458e-05 -0.0015703914 -0.0015185029 0.0032040597 -389.39202 0 974232 -389.39202 -389.39202 -5.0295642e-05 -4.1055951e-05 -5.7170599e-05 -5.2660376e-05 -389.39202 0 Loop time of 0.292315 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 = -389.390394541 -389.392018248 -389.392018248 Force two-norm initial, final = 0.366302 1.12057e-07 Force max component initial, final = 0.338932 6.91639e-08 Final line search alpha, max atom move = 1 6.91639e-08 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21858 | 0.21858 | 0.21858 | 0.0 | 74.78 Neigh | 0.032952 | 0.032952 | 0.032952 | 0.0 | 11.27 Comm | 0.011221 | 0.011221 | 0.011221 | 0.0 | 3.84 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.13 Other | | 0.02913 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 974232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974232 -389.4052 -389.4052 -214.05809 -226.41611 -85.394791 -330.36336 -389.4052 0 974300 -389.40756 -389.40756 10.988226 6.5519935 1.1327602 25.279924 -389.40756 0 974400 -389.40761 -389.40761 0.30818895 0.24465605 0.25969225 0.42021854 -389.40761 0 974500 -389.40761 -389.40761 0.04267311 0.045634962 0.054177682 0.028206685 -389.40761 0 974600 -389.40761 -389.40761 0.071574359 0.080721443 0.066133201 0.067868432 -389.40761 0 974700 -389.40761 -389.40761 -1.7175336e-05 -6.2157499e-05 -1.6075884e-05 2.6707374e-05 -389.40761 0 974718 -389.40761 -389.40761 -8.8315834e-07 -4.1132057e-05 4.5987534e-05 -7.5049517e-06 -389.40761 0 Loop time of 0.328074 on 1 procs for 486 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.405204077 -389.407609149 -389.407609149 Force two-norm initial, final = 0.505999 8.27505e-08 Force max component initial, final = 0.39972 5.56068e-08 Final line search alpha, max atom move = 1 5.56068e-08 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25616 | 0.25616 | 0.25616 | 0.0 | 78.08 Neigh | 0.026431 | 0.026431 | 0.026431 | 0.0 | 8.06 Comm | 0.011899 | 0.011899 | 0.011899 | 0.0 | 3.63 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.13 Other | | 0.03309 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 974718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974718 -389.42307 -389.42307 -225.80846 -242.68516 -92.962078 -341.77815 -389.42307 0 974800 -389.42573 -389.42573 -5.9390252 -10.370282 -4.2730224 -3.1737712 -389.42573 0 974900 -389.4258 -389.4258 -0.10918469 -0.14858964 -0.1056329 -0.073331532 -389.4258 0 975000 -389.4258 -389.4258 -0.05298072 -0.24809386 0.0012652366 0.087886467 -389.4258 0 975100 -389.4258 -389.4258 0.00088848584 -0.033369797 0.0011046442 0.03493061 -389.4258 0 975200 -389.4258 -389.4258 -0.001914583 -0.0034365615 -0.002859697 0.00055250951 -389.4258 0 975300 -389.4258 -389.4258 -0.00024549797 -0.00026825717 -0.00024529036 -0.0002229464 -389.4258 0 975321 -389.4258 -389.4258 5.8058665e-05 -9.3553888e-05 -0.00011729696 0.00038502684 -389.4258 0 Loop time of 0.420372 on 1 procs for 603 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.423067063 -389.425800058 -389.425800058 Force two-norm initial, final = 0.530685 5.02915e-07 Force max component initial, final = 0.413331 4.65698e-07 Final line search alpha, max atom move = 1 4.65698e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33374 | 0.33374 | 0.33374 | 0.0 | 79.39 Neigh | 0.028321 | 0.028321 | 0.028321 | 0.0 | 6.74 Comm | 0.014953 | 0.014953 | 0.014953 | 0.0 | 3.56 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.13 Other | | 0.04268 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14533 ave 14533 max 14533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14533 Ave neighs/atom = 125.284 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 : 975321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975321 -389.44352 -389.44352 -269.16557 -214.69786 -70.124941 -522.67391 -389.44352 0 975400 -389.44875 -389.44875 5.7655222 27.192518 -20.731708 10.835756 -389.44875 0 975500 -389.44965 -389.44965 0.30044683 1.8189997 1.3236049 -2.2412641 -389.44965 0 975600 -389.44966 -389.44966 0.19619397 -0.13913061 0.42649028 0.30122224 -389.44966 0 975700 -389.44966 -389.44966 -0.17885949 0.10420121 -0.39382408 -0.2469556 -389.44966 0 975800 -389.44966 -389.44966 -0.14117903 -0.20861154 -0.30999562 0.095070057 -389.44966 0 975900 -389.44966 -389.44966 -0.32493485 -0.20768968 -0.31552822 -0.45158665 -389.44966 0 976000 -389.44966 -389.44966 -0.30217833 -0.3795617 -0.2162512 -0.3107221 -389.44966 0 976100 -389.44966 -389.44966 -0.00015243543 0.0055806248 -0.0018108008 -0.0042271303 -389.44966 0 976132 -389.44966 -389.44966 0.0018846838 0.0021804945 0.0037426504 -0.00026909349 -389.44966 0 Loop time of 0.555456 on 1 procs for 811 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.443521054 -389.449656302 -389.449656302 Force two-norm initial, final = 0.698763 5.55079e-06 Force max component initial, final = 0.631761 4.51786e-06 Final line search alpha, max atom move = 1 4.51786e-06 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45121 | 0.45121 | 0.45121 | 0.0 | 81.23 Neigh | 0.026161 | 0.026161 | 0.026161 | 0.0 | 4.71 Comm | 0.019322 | 0.019322 | 0.019322 | 0.0 | 3.48 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.14 Other | | 0.05784 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14600 ave 14600 max 14600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14600 Ave neighs/atom = 125.862 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 : 976132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976132 -389.47455 -389.47455 -265.39046 -156.39869 -45.057609 -594.7151 -389.47455 0 976200 -389.47926 -389.47926 79.884096 118.01725 40.118332 81.516704 -389.47926 0 976300 -389.47983 -389.47983 30.348208 39.619812 37.861551 13.563261 -389.47983 0 976400 -389.47997 -389.47997 5.5674851 6.5847152 6.0321066 4.0856337 -389.47997 0 976500 -389.47997 -389.47997 -0.092777217 0.7015691 -0.42573619 -0.55416456 -389.47997 0 976600 -389.47997 -389.47997 -0.00070044727 -0.0037203354 0.00083299578 0.00078599786 -389.47997 0 976684 -389.47997 -389.47997 0.00088175584 0.0013766231 0.0024025263 -0.0011338819 -389.47997 0 Loop time of 0.36269 on 1 procs for 552 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 = -389.474548878 -389.479970619 -389.479970619 Force two-norm initial, final = 0.755019 6.88432e-06 Force max component initial, final = 0.718213 2.89849e-06 Final line search alpha, max atom move = 1 2.89849e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28626 | 0.28626 | 0.28626 | 0.0 | 78.93 Neigh | 0.028352 | 0.028352 | 0.028352 | 0.0 | 7.82 Comm | 0.012792 | 0.012792 | 0.012792 | 0.0 | 3.53 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.13 Other | | 0.03474 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14607 ave 14607 max 14607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14607 Ave neighs/atom = 125.922 Neighbor list builds = 83 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 : 976684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976684 -389.5038 -389.5038 -188.65533 -91.288591 -34.058497 -440.6189 -389.5038 0 976700 -389.50551 -389.50551 -9.9822241 -11.284736 -21.722565 3.0606279 -389.50551 0 976800 -389.50626 -389.50626 0.44191404 -0.24147756 2.5913331 -1.0241134 -389.50626 0 976900 -389.50627 -389.50627 2.0193771 3.7197166 1.0961007 1.2423139 -389.50627 0 977000 -389.50627 -389.50627 0.090950575 0.14673154 0.081198628 0.04492156 -389.50627 0 977100 -389.50627 -389.50627 0.034979217 0.076528207 -0.25127224 0.27968168 -389.50627 0 977200 -389.50627 -389.50627 -0.019932879 -0.016174488 -0.026011462 -0.017612687 -389.50627 0 977300 -389.50627 -389.50627 -0.0027996123 0.0017729004 -0.0077915223 -0.002380215 -389.50627 0 977400 -389.50627 -389.50627 0.0015738074 0.00035497514 0.0010314624 0.0033349847 -389.50627 0 977500 -389.50627 -389.50627 1.7453919e-06 -5.5517409e-05 -1.5822285e-05 7.657587e-05 -389.50627 0 977600 -389.50627 -389.50627 -8.9607584e-09 -2.3248037e-07 7.7921488e-08 1.276766e-07 -389.50627 0 977664 -389.50627 -389.50627 1.8671777e-09 -6.3761082e-09 1.6862186e-08 -4.8845447e-09 -389.50627 0 Loop time of 0.65261 on 1 procs for 980 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.503803774 -389.506265563 -389.506265563 Force two-norm initial, final = 0.553447 2.63624e-11 Force max component initial, final = 0.531771 2.03392e-11 Final line search alpha, max atom move = 1 2.03392e-11 Iterations, force evaluations = 980 1959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53674 | 0.53674 | 0.53674 | 0.0 | 82.25 Neigh | 0.024956 | 0.024956 | 0.024956 | 0.0 | 3.82 Comm | 0.022199 | 0.022199 | 0.022199 | 0.0 | 3.40 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.03 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.13 Other | | 0.06766 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14607 ave 14607 max 14607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14607 Ave neighs/atom = 125.922 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 : 977664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977664 -389.52037 -389.52037 -144.78652 -83.223717 -62.97605 -288.15979 -389.52037 0 977700 -389.52122 -389.52122 -2.752041 -1.2526028 -4.4027444 -2.6007759 -389.52122 0 977800 -389.52134 -389.52134 4.3306956 6.2046559 0.93711948 5.8503115 -389.52134 0 977900 -389.52134 -389.52134 -0.029516139 -0.030054529 -0.051696752 -0.0067971366 -389.52134 0 978000 -389.52134 -389.52134 1.381703e-05 -0.0014307645 0.00026152083 0.0012106948 -389.52134 0 978069 -389.52134 -389.52134 5.2062818e-05 8.7478976e-05 1.6582178e-05 5.2127301e-05 -389.52134 0 Loop time of 0.277128 on 1 procs for 405 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 = -389.520365634 -389.521343188 -389.521343188 Force two-norm initial, final = 0.375638 1.25426e-07 Force max component initial, final = 0.347642 1.05501e-07 Final line search alpha, max atom move = 1 1.05501e-07 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21864 | 0.21864 | 0.21864 | 0.0 | 78.90 Neigh | 0.020881 | 0.020881 | 0.020881 | 0.0 | 7.53 Comm | 0.0097115 | 0.0097115 | 0.0097115 | 0.0 | 3.50 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.13 Other | | 0.02745 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 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 : 978069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978069 -389.52377 -389.52377 -152.53731 -146.45452 -142.21941 -168.938 -389.52377 0 978100 -389.52404 -389.52404 -5.2082956 -25.369396 2.7412902 7.0032185 -389.52404 0 978200 -389.52409 -389.52409 -0.0052876143 1.0705301 -0.31871466 -0.7676783 -389.52409 0 978300 -389.52409 -389.52409 -1.0675846 -1.0031872 -1.4132846 -0.78628216 -389.52409 0 978400 -389.52409 -389.52409 -0.33477923 -0.21820932 -0.52357532 -0.26255306 -389.52409 0 978500 -389.52409 -389.52409 0.00026380232 0.0013624893 0.00013150934 -0.00070259167 -389.52409 0 978536 -389.52409 -389.52409 0.00027346998 -0.0035158485 0.0018629808 0.0024732776 -389.52409 0 Loop time of 0.335078 on 1 procs for 467 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 = -389.523771016 -389.524091048 -389.524091048 Force two-norm initial, final = 0.321949 5.92991e-06 Force max component initial, final = 0.203758 4.23968e-06 Final line search alpha, max atom move = 1 4.23968e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26734 | 0.26734 | 0.26734 | 0.0 | 79.78 Neigh | 0.020629 | 0.020629 | 0.020629 | 0.0 | 6.16 Comm | 0.011914 | 0.011914 | 0.011914 | 0.0 | 3.56 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.02 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.14 Other | | 0.03465 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 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 : 978536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978536 -389.51549 -389.51549 -103.05227 -133.58936 -150.20686 -25.360594 -389.51549 0 978600 -389.51551 -389.51551 -0.4645704 -0.3797458 -0.37013739 -0.643828 -389.51551 0 978700 -389.51551 -389.51551 -0.1237662 -0.20949801 -0.051175176 -0.11062542 -389.51551 0 978800 -389.51551 -389.51551 0.016537674 -0.0034221834 -0.003662308 0.056697512 -389.51551 0 978900 -389.51551 -389.51551 -0.0033414988 0.0023088606 -0.0034138498 -0.0089195071 -389.51551 0 979000 -389.51551 -389.51551 0.00036047033 0.00055653914 -0.00026636875 0.0007912406 -389.51551 0 979100 -389.51551 -389.51551 -7.0880744e-07 5.2926323e-06 -2.9239396e-06 -4.495115e-06 -389.51551 0 979200 -389.51551 -389.51551 -3.0808536e-07 -3.7439566e-07 -1.1035006e-07 -4.3951036e-07 -389.51551 0 979218 -389.51551 -389.51551 -2.1792492e-07 -2.0876909e-07 -3.6275425e-07 -8.2251406e-08 -389.51551 0 Loop time of 0.4528 on 1 procs for 682 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 = -389.51548772 -389.515507922 -389.515507922 Force two-norm initial, final = 0.244345 5.17039e-10 Force max component initial, final = 0.181125 4.37417e-10 Final line search alpha, max atom move = 1 4.37417e-10 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3856 | 0.3856 | 0.3856 | 0.0 | 85.16 Neigh | 0.0019014 | 0.0019014 | 0.0019014 | 0.0 | 0.42 Comm | 0.014873 | 0.014873 | 0.014873 | 0.0 | 3.28 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.14 Other | | 0.04967 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14619 ave 14619 max 14619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14619 Ave neighs/atom = 126.026 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 : 979218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979218 -389.49653 -389.49653 -18.971795 -68.143173 -110.60301 121.8308 -389.49653 0 979300 -389.4968 -389.4968 18.760564 19.724478 20.499647 16.057567 -389.4968 0 979400 -389.4968 -389.4968 -0.67225583 -0.57203911 -0.78845925 -0.65626912 -389.4968 0 979500 -389.4968 -389.4968 0.0028848658 -0.0034245981 -0.019922365 0.03200156 -389.4968 0 979600 -389.4968 -389.4968 -0.0079308766 -0.0075719455 -0.0076805315 -0.0085401527 -389.4968 0 979700 -389.4968 -389.4968 -4.8681834e-07 -2.4124999e-07 1.6808983e-09 -1.2208859e-06 -389.4968 0 979800 -389.4968 -389.4968 -4.3804664e-08 -1.8692849e-07 -1.27351e-07 1.8286549e-07 -389.4968 0 979817 -389.4968 -389.4968 1.3484353e-08 1.7285613e-08 1.2820703e-08 1.0346743e-08 -389.4968 0 Loop time of 0.394686 on 1 procs for 599 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 = -389.496526575 -389.496797819 -389.496797819 Force two-norm initial, final = 0.21923 3.39729e-11 Force max component initial, final = 0.146888 2.08428e-11 Final line search alpha, max atom move = 1 2.08428e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3254 | 0.3254 | 0.3254 | 0.0 | 82.44 Neigh | 0.014159 | 0.014159 | 0.014159 | 0.0 | 3.59 Comm | 0.013464 | 0.013464 | 0.013464 | 0.0 | 3.41 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.13 Other | | 0.04103 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14619 ave 14619 max 14619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14619 Ave neighs/atom = 126.026 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 : 979817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979817 -389.46995 -389.46995 64.878315 19.370881 -65.04671 240.31077 -389.46995 0 979900 -389.4708 -389.4708 -1.0972716 -3.3229309 1.0661694 -1.0350533 -389.4708 0 980000 -389.47083 -389.47083 -0.17580193 -0.36184927 0.052002599 -0.21755912 -389.47083 0 980100 -389.47083 -389.47083 -0.33024997 -0.35137149 -0.41385611 -0.22552232 -389.47083 0 980200 -389.47083 -389.47083 -0.003546229 0.14457619 0.18830722 -0.3435221 -389.47083 0 980300 -389.47083 -389.47083 0.00052933041 0.0016180151 0.0043493817 -0.0043794056 -389.47083 0 980400 -389.47083 -389.47083 8.0824039e-06 8.9244832e-06 1.2872624e-05 2.4501044e-06 -389.47083 0 980500 -389.47083 -389.47083 7.3001783e-07 9.0908362e-07 2.8277541e-07 9.9819447e-07 -389.47083 0 980599 -389.47083 -389.47083 6.1318262e-08 1.3043652e-07 8.3424709e-08 -2.9906442e-08 -389.47083 0 Loop time of 0.514888 on 1 procs for 782 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 = -389.469951822 -389.470834096 -389.470834096 Force two-norm initial, final = 0.311281 1.90647e-10 Force max component initial, final = 0.289738 1.57294e-10 Final line search alpha, max atom move = 1 1.57294e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42559 | 0.42559 | 0.42559 | 0.0 | 82.66 Neigh | 0.017041 | 0.017041 | 0.017041 | 0.0 | 3.31 Comm | 0.01752 | 0.01752 | 0.01752 | 0.0 | 3.40 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.14 Other | | 0.05387 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14617 ave 14617 max 14617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14617 Ave neighs/atom = 126.009 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 : 980599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980599 -389.44068 -389.44068 146.78673 134.53834 -23.435649 329.25751 -389.44068 0 980600 -389.44074 -389.44074 -109.63267 -116.65271 -203.88172 -8.3635715 -389.44074 0 980700 -389.44229 -389.44229 -2.6216711 -4.2902715 -3.5045659 -0.070175972 -389.44229 0 980800 -389.4423 -389.4423 -1.6876572 -2.4829175 -2.7969655 0.21691136 -389.4423 0 980900 -389.44231 -389.44231 -2.0434698 -3.4878757 -2.9619429 0.31940919 -389.44231 0 981000 -389.44231 -389.44231 -0.24325322 -0.19549669 -0.41683814 -0.11742482 -389.44231 0 981100 -389.44231 -389.44231 -0.02374383 -0.16295971 0.12212928 -0.030401062 -389.44231 0 981200 -389.44231 -389.44231 -0.13954509 -0.2060672 -0.067339235 -0.14522884 -389.44231 0 981300 -389.44231 -389.44231 -0.018751406 -0.07949832 -0.03117745 0.054421553 -389.44231 0 981400 -389.44231 -389.44231 0.00033894477 -0.001378626 0.00059671197 0.0017987483 -389.44231 0 981500 -389.44231 -389.44231 1.6430991e-07 -1.1444557e-07 -8.3517434e-07 1.4425496e-06 -389.44231 0 981596 -389.44231 -389.44231 -5.5888737e-09 1.6343462e-08 -2.7658477e-08 -5.4516059e-09 -389.44231 0 Loop time of 0.737255 on 1 procs for 997 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 = -389.440682756 -389.442306971 -389.442306971 Force two-norm initial, final = 0.442161 4.18624e-11 Force max component initial, final = 0.397037 3.33684e-11 Final line search alpha, max atom move = 1 3.33684e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60571 | 0.60571 | 0.60571 | 0.0 | 82.16 Neigh | 0.036103 | 0.036103 | 0.036103 | 0.0 | 4.90 Comm | 0.023776 | 0.023776 | 0.023776 | 0.0 | 3.22 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.12 Other | | 0.07065 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 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 : 981596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981596 -389.41486 -389.41486 231.62582 276.50002 14.165888 404.21155 -389.41486 0 981600 -389.41519 -389.41519 -72.994519 -87.7808 -325.78398 194.58122 -389.41519 0 981700 -389.41729 -389.41729 0.80578619 -2.9628555 5.5120617 -0.13184772 -389.41729 0 981800 -389.41734 -389.41734 -0.31877775 1.2159111 -1.3409879 -0.83125649 -389.41734 0 981900 -389.41734 -389.41734 -0.029446085 -0.24519261 0.14057435 0.016280008 -389.41734 0 982000 -389.41734 -389.41734 -3.0650815e-06 -3.8413031e-06 -1.0783031e-05 5.4290899e-06 -389.41734 0 982002 -389.41734 -389.41734 -0.00013525647 0.00022860061 -0.00064700542 1.2635406e-05 -389.41734 0 Loop time of 0.514367 on 1 procs for 406 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 = -389.41486395 -389.417336664 -389.417336664 Force two-norm initial, final = 0.602871 1.00405e-06 Force max component initial, final = 0.487564 7.80995e-07 Final line search alpha, max atom move = 1 7.80995e-07 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41922 | 0.41922 | 0.41922 | 0.0 | 81.50 Neigh | 0.046252 | 0.046252 | 0.046252 | 0.0 | 8.99 Comm | 0.011085 | 0.011085 | 0.011085 | 0.0 | 2.16 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.07 Other | | 0.03736 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 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 : 982002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982002 -389.39818 -389.39818 269.92666 334.86622 28.51195 446.40182 -389.39818 0 982100 -389.40108 -389.40108 -1.2259867 -0.81355202 -1.6208195 -1.2435887 -389.40108 0 982200 -389.40114 -389.40114 0.06248793 0.14698804 -0.66143958 0.70191533 -389.40114 0 982300 -389.40114 -389.40114 -0.23248168 0.046909558 -0.46476867 -0.27958592 -389.40114 0 982400 -389.40114 -389.40114 -0.0056194144 0.010511711 -0.0066501128 -0.020719841 -389.40114 0 982448 -389.40114 -389.40114 -0.0033845776 -0.007354731 -0.0017805203 -0.0010184815 -389.40114 0 Loop time of 0.648851 on 1 procs for 446 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 = -389.398179694 -389.401140497 -389.401140497 Force two-norm initial, final = 0.684409 9.44598e-06 Force max component initial, final = 0.538707 8.87879e-06 Final line search alpha, max atom move = 1 8.87879e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54117 | 0.54117 | 0.54117 | 0.0 | 83.40 Neigh | 0.042281 | 0.042281 | 0.042281 | 0.0 | 6.52 Comm | 0.032173 | 0.032173 | 0.032173 | 0.0 | 4.96 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.06 Other | | 0.03276 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14554 ave 14554 max 14554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14554 Ave neighs/atom = 125.466 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 : 982448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982448 -389.39019 -389.39019 234.32408 250.31209 11.466185 441.19395 -389.39019 0 982500 -389.39264 -389.39264 10.135023 16.656174 15.071571 -1.3226774 -389.39264 0 982600 -389.39297 -389.39297 -2.1165553 -16.473221 13.432681 -3.3091254 -389.39297 0 982700 -389.39298 -389.39298 0.18746859 -0.46283234 0.8187647 0.20647339 -389.39298 0 982800 -389.39298 -389.39298 0.025739306 0.10859081 -0.047310218 0.015937325 -389.39298 0 982900 -389.39298 -389.39298 -0.0088875682 -0.031568058 0.0034762737 0.0014290798 -389.39298 0 983000 -389.39298 -389.39298 -0.060712469 -0.075333078 -0.057142461 -0.049661867 -389.39298 0 983100 -389.39298 -389.39298 -0.034314086 -0.052999906 -0.025889826 -0.024052528 -389.39298 0 983200 -389.39298 -389.39298 -0.0060254077 -0.056018862 0.080690649 -0.04274801 -389.39298 0 983260 -389.39298 -389.39298 -0.0013185249 -0.0014702685 -0.0012899712 -0.001195335 -389.39298 0 Loop time of 0.617813 on 1 procs for 812 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 = -389.390193026 -389.39297592 -389.39297592 Force two-norm initial, final = 0.62025 2.91245e-06 Force max component initial, final = 0.532731 1.77618e-06 Final line search alpha, max atom move = 1 1.77618e-06 Iterations, force evaluations = 812 1623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47163 | 0.47163 | 0.47163 | 0.0 | 76.34 Neigh | 0.071204 | 0.071204 | 0.071204 | 0.0 | 11.53 Comm | 0.019047 | 0.019047 | 0.019047 | 0.0 | 3.08 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.11 Other | | 0.05509 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14503 ave 14503 max 14503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14503 Ave neighs/atom = 125.026 Neighbor list builds = 91 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 : 983260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983260 -389.39065 -389.39065 267.03376 335.64311 20.307478 445.15068 -389.39065 0 983300 -389.39286 -389.39286 -7.2125543 -32.424509 19.821657 -9.0348106 -389.39286 0 983400 -389.39331 -389.39331 -1.2985824 -4.0183852 2.4192963 -2.2966584 -389.39331 0 983500 -389.39331 -389.39331 -1.5180077 -2.4193675 -3.3361139 1.2014584 -389.39331 0 983600 -389.39331 -389.39331 -0.10925252 -0.050562932 -0.094620791 -0.18257383 -389.39331 0 983700 -389.39331 -389.39331 0.0089306771 0.0075902277 0.0084600012 0.010741802 -389.39331 0 983800 -389.39331 -389.39331 0.039541654 0.056594183 0.021238852 0.040791927 -389.39331 0 983900 -389.39331 -389.39331 0.011576923 -0.00083281069 0.034978952 0.00058462779 -389.39331 0 984000 -389.39331 -389.39331 3.9102217e-05 -0.00031608063 0.0019757734 -0.0015423862 -389.39331 0 Loop time of 0.769551 on 1 procs for 740 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.390652896 -389.393314233 -389.393314233 Force two-norm initial, final = 0.679941 3.06892e-06 Force max component initial, final = 0.537823 2.38938e-06 Final line search alpha, max atom move = 1 2.38938e-06 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65423 | 0.65423 | 0.65423 | 0.0 | 85.01 Neigh | 0.012618 | 0.012618 | 0.012618 | 0.0 | 1.64 Comm | 0.033819 | 0.033819 | 0.033819 | 0.0 | 4.39 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.09 Other | | 0.06802 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 33 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984000 -389.39798 -389.39798 157.07402 175.00507 6.9680156 289.24897 -389.39798 0 984100 -389.39884 -389.39884 -2.8340983 -4.0582956 -1.2016931 -3.2423063 -389.39884 0 984200 -389.39886 -389.39886 -0.67685145 0.21349947 0.27849765 -2.5225515 -389.39886 0 984300 -389.39886 -389.39886 -0.43733072 -0.12549443 0.034540505 -1.2210382 -389.39886 0 984400 -389.39886 -389.39886 0.0082806199 0.0046288523 0.025335042 -0.0051220346 -389.39886 0 984500 -389.39886 -389.39886 0.016006919 0.0064831676 0.015043672 0.026493916 -389.39886 0 984600 -389.39886 -389.39886 -0.042886432 -0.055374953 -0.045381658 -0.027902685 -389.39886 0 984653 -389.39886 -389.39886 -0.0051384763 -0.00014591879 -0.004710077 -0.010559433 -389.39886 0 Loop time of 0.414788 on 1 procs for 653 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 = -389.397978307 -389.398856204 -389.398856204 Force two-norm initial, final = 0.412078 1.70064e-05 Force max component initial, final = 0.349675 1.27639e-05 Final line search alpha, max atom move = 1 1.27639e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33659 | 0.33659 | 0.33659 | 0.0 | 81.15 Neigh | 0.020711 | 0.020711 | 0.020711 | 0.0 | 4.99 Comm | 0.014534 | 0.014534 | 0.014534 | 0.0 | 3.50 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.13 Other | | 0.0423 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14489 ave 14489 max 14489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14489 Ave neighs/atom = 124.905 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 : 984653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984653 -389.40133 -389.40133 70.235482 21.513447 0.9712753 188.22172 -389.40133 0 984700 -389.40159 -389.40159 -18.342017 -19.882375 -23.721283 -11.422392 -389.40159 0 984800 -389.40164 -389.40164 -1.4493589 -2.3402905 -1.0068083 -1.000978 -389.40164 0 984900 -389.40164 -389.40164 0.21564499 0.54716339 -0.26683497 0.36660656 -389.40164 0 984977 -389.40164 -389.40164 -0.0025113927 -0.031753522 0.038549514 -0.01433017 -389.40164 0 Loop time of 0.208571 on 1 procs for 324 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 = -389.401325858 -389.401643765 -389.401643765 Force two-norm initial, final = 0.230541 6.76344e-05 Force max component initial, final = 0.227611 4.66286e-05 Final line search alpha, max atom move = 1 4.66286e-05 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16164 | 0.16164 | 0.16164 | 0.0 | 77.50 Neigh | 0.01897 | 0.01897 | 0.01897 | 0.0 | 9.10 Comm | 0.0076382 | 0.0076382 | 0.0076382 | 0.0 | 3.66 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.02 Modify | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.12 Other | | 0.02004 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 984977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984977 -389.40013 -389.40013 80.776762 27.068912 11.275887 203.98549 -389.40013 0 985000 -389.40039 -389.40039 9.1666617 9.1266272 9.5355474 8.8378105 -389.40039 0 985100 -389.4005 -389.4005 -0.80332635 -1.3429259 -0.39848028 -0.66857283 -389.4005 0 985200 -389.4005 -389.4005 -0.092558683 -0.087856655 -0.11938471 -0.070434679 -389.4005 0 985300 -389.4005 -389.4005 -0.019778648 0.051514031 -0.1066709 -0.0041790754 -389.4005 0 985400 -389.4005 -389.4005 -1.1416851e-05 1.8018499e-05 1.4838586e-06 -5.3752909e-05 -389.4005 0 985500 -389.4005 -389.4005 2.9103298e-06 3.2826436e-06 3.1467728e-06 2.3015731e-06 -389.4005 0 985520 -389.4005 -389.4005 -2.8387673e-05 -4.6609541e-05 -2.2306782e-05 -1.6246696e-05 -389.4005 0 Loop time of 0.327542 on 1 procs for 543 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.400129232 -389.400502551 -389.400502551 Force two-norm initial, final = 0.250401 6.55918e-08 Force max component initial, final = 0.246713 5.63877e-08 Final line search alpha, max atom move = 1 5.63877e-08 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26808 | 0.26808 | 0.26808 | 0.0 | 81.85 Neigh | 0.013649 | 0.013649 | 0.013649 | 0.0 | 4.17 Comm | 0.011361 | 0.011361 | 0.011361 | 0.0 | 3.47 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.13 Other | | 0.03394 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 985520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985520 -389.39567 -389.39567 87.22145 19.661578 22.529231 219.47354 -389.39567 0 985600 -389.39609 -389.39609 0.61583312 2.9254262 -1.4004637 0.32253684 -389.39609 0 985700 -389.39611 -389.39611 0.0023517796 0.032739448 0.019695437 -0.045379547 -389.39611 0 985799 -389.39611 -389.39611 -0.00063698381 -0.00061024339 -0.0021221773 0.00082146929 -389.39611 0 Loop time of 0.176548 on 1 procs for 279 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 = -389.395670424 -389.396109477 -389.396109477 Force two-norm initial, final = 0.269021 1.09959e-05 Force max component initial, final = 0.265496 2.59215e-06 Final line search alpha, max atom move = 1 2.59215e-06 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13611 | 0.13611 | 0.13611 | 0.0 | 77.10 Neigh | 0.016461 | 0.016461 | 0.016461 | 0.0 | 9.32 Comm | 0.0064955 | 0.0064955 | 0.0064955 | 0.0 | 3.68 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.12 Other | | 0.01724 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 985799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985799 -389.3907 -389.3907 2.6149722 -162.02902 27.095448 142.77848 -389.3907 0 985800 -389.39075 -389.39075 -0.95572249 -3.277344 1.9877223 -1.5775457 -389.39075 0 985900 -389.39091 -389.39091 -0.14193323 -0.19758795 0.33771688 -0.56592863 -389.39091 0 986000 -389.39091 -389.39091 0.80029268 1.0799119 0.63762681 0.68333927 -389.39091 0 986100 -389.39091 -389.39091 -0.13158634 -0.38698387 -0.2637449 0.25596974 -389.39091 0 986200 -389.39091 -389.39091 -0.0010117554 -0.0024478498 -0.00096144863 0.00037403218 -389.39091 0 986300 -389.39091 -389.39091 -0.00075499175 -0.00072109328 -0.00074105269 -0.00080282928 -389.39091 0 986319 -389.39091 -389.39091 0.011241701 0.011918775 0.010504977 0.011301351 -389.39091 0 Loop time of 0.298575 on 1 procs for 520 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 = -389.390703436 -389.390906913 -389.390906913 Force two-norm initial, final = 0.26463 2.3605e-05 Force max component initial, final = 0.196049 1.44261e-05 Final line search alpha, max atom move = 1 1.44261e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25063 | 0.25063 | 0.25063 | 0.0 | 83.94 Neigh | 0.0062387 | 0.0062387 | 0.0062387 | 0.0 | 2.09 Comm | 0.010117 | 0.010117 | 0.010117 | 0.0 | 3.39 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.14 Other | | 0.03108 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 986319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986319 -389.38923 -389.38923 -72.841694 -268.91438 33.540433 16.848863 -389.38923 0 986400 -389.38946 -389.38946 0.16397995 0.25044248 0.21039626 0.031101129 -389.38946 0 986500 -389.38946 -389.38946 0.05198876 0.0015337151 0.10871022 0.04572234 -389.38946 0 986600 -389.38946 -389.38946 0.033337781 0.0444721 0.016315611 0.039225631 -389.38946 0 986700 -389.38946 -389.38946 0.0023120342 0.0021469042 0.0026394566 0.0021497418 -389.38946 0 986800 -389.38946 -389.38946 2.0260731e-06 1.3622879e-06 2.5487493e-06 2.1671822e-06 -389.38946 0 986841 -389.38946 -389.38946 -7.5240761e-07 -7.70231e-07 -7.9699874e-07 -6.8999309e-07 -389.38946 0 Loop time of 0.302825 on 1 procs for 522 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 = -389.389234917 -389.389464255 -389.389464255 Force two-norm initial, final = 0.331008 1.60423e-09 Force max component initial, final = 0.325394 9.64133e-10 Final line search alpha, max atom move = 1 9.64133e-10 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25505 | 0.25505 | 0.25505 | 0.0 | 84.22 Neigh | 0.0056207 | 0.0056207 | 0.0056207 | 0.0 | 1.86 Comm | 0.010229 | 0.010229 | 0.010229 | 0.0 | 3.38 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.03 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.13 Other | | 0.03145 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 Neighbor list builds = 19 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 : 986841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986841 -389.39115 -389.39115 -80.213661 -209.15005 46.029495 -77.520429 -389.39115 0 986900 -389.39146 -389.39146 -1.8407437 -4.3282217 3.0634119 -4.2574211 -389.39146 0 987000 -389.39146 -389.39146 0.88841751 0.89982279 1.7259417 0.039488031 -389.39146 0 987100 -389.39146 -389.39146 0.54840807 1.0884105 0.30312324 0.25369048 -389.39146 0 987200 -389.39146 -389.39146 -0.84187545 -0.73482136 -0.76512717 -1.0256778 -389.39146 0 987300 -389.39146 -389.39146 0.00056097857 0.00017612332 -0.0014295138 0.0029363262 -389.39146 0 987400 -389.39146 -389.39146 9.9146364e-06 7.455134e-06 9.4056937e-06 1.2883082e-05 -389.39146 0 987456 -389.39146 -389.39146 5.8372779e-07 8.8017252e-07 4.524592e-07 4.1855164e-07 -389.39146 0 Loop time of 0.348187 on 1 procs for 615 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.391152718 -389.391462982 -389.391462982 Force two-norm initial, final = 0.27907 4.28964e-09 Force max component initial, final = 0.253048 1.06504e-09 Final line search alpha, max atom move = 1 1.06504e-09 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29519 | 0.29519 | 0.29519 | 0.0 | 84.78 Neigh | 0.0047522 | 0.0047522 | 0.0047522 | 0.0 | 1.36 Comm | 0.011568 | 0.011568 | 0.011568 | 0.0 | 3.32 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.13 Other | | 0.03612 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 987456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987456 -389.3959 -389.3959 -144.96894 -283.48378 33.054463 -184.47752 -389.3959 0 987500 -389.3966 -389.3966 10.999278 14.494504 9.1747986 9.3285301 -389.3966 0 987600 -389.39665 -389.39665 -1.8483153 -1.4587446 -2.315672 -1.7705294 -389.39665 0 987700 -389.39665 -389.39665 -1.0981311 -1.1897068 -1.2950069 -0.80967959 -389.39665 0 987800 -389.39665 -389.39665 -0.53511862 -0.58130736 -0.59225431 -0.4317942 -389.39665 0 987900 -389.39665 -389.39665 -0.094726642 -0.10787834 -0.0846452 -0.091656384 -389.39665 0 988000 -389.39665 -389.39665 4.3692199e-05 0.000383352 -8.4723137e-05 -0.00016755227 -389.39665 0 988100 -389.39665 -389.39665 0.002250652 0.0017892573 0.0013921352 0.0035705634 -389.39665 0 988116 -389.39665 -389.39665 -5.434179e-06 -6.3490006e-05 -1.449937e-05 6.1686839e-05 -389.39665 0 Loop time of 0.390658 on 1 procs for 660 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 = -389.395900028 -389.396649857 -389.396649857 Force two-norm initial, final = 0.415604 2.78771e-07 Force max component initial, final = 0.342934 7.68097e-08 Final line search alpha, max atom move = 1 7.68097e-08 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31931 | 0.31931 | 0.31931 | 0.0 | 81.74 Neigh | 0.017831 | 0.017831 | 0.017831 | 0.0 | 4.56 Comm | 0.013603 | 0.013603 | 0.013603 | 0.0 | 3.48 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.04 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.13 Other | | 0.03927 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 988116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988116 -389.40674 -389.40674 -151.30363 -280.93636 38.028252 -211.00279 -389.40674 0 988200 -389.40761 -389.40761 -8.5427017 -12.977263 -4.1348882 -8.515954 -389.40761 0 988300 -389.40763 -389.40763 -3.7202646 -5.333272 -1.8031226 -4.0243992 -389.40763 0 988400 -389.40764 -389.40764 -3.2107264 -1.5960293 -3.1674025 -4.8687474 -389.40764 0 988500 -389.40765 -389.40765 3.5696787 3.4738779 3.6786123 3.5565461 -389.40765 0 988600 -389.40765 -389.40765 -0.068212213 -0.15743545 -0.031161486 -0.016039699 -389.40765 0 988700 -389.40765 -389.40765 -0.0057678223 0.0042718847 -0.011707074 -0.0098682778 -389.40765 0 988800 -389.40765 -389.40765 -6.7828269e-05 -4.0385138e-05 -9.0786758e-05 -7.2312912e-05 -389.40765 0 988900 -389.40765 -389.40765 1.6815148e-08 -4.0627251e-08 7.3926899e-08 1.7145797e-08 -389.40765 0 988965 -389.40765 -389.40765 -7.5474383e-10 -1.6053173e-08 -2.8029026e-09 1.6591844e-08 -389.40765 0 Loop time of 0.511455 on 1 procs for 849 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.406735596 -389.407649839 -389.407649839 Force two-norm initial, final = 0.432378 2.87195e-11 Force max component initial, final = 0.339763 2.00648e-11 Final line search alpha, max atom move = 1 2.00648e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41649 | 0.41649 | 0.41649 | 0.0 | 81.43 Neigh | 0.023829 | 0.023829 | 0.023829 | 0.0 | 4.66 Comm | 0.018012 | 0.018012 | 0.018012 | 0.0 | 3.52 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.13 Other | | 0.05235 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14521 ave 14521 max 14521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14521 Ave neighs/atom = 125.181 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 : 988965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988965 -389.42193 -389.42193 -77.039868 -147.6621 74.776567 -158.23407 -389.42193 0 989000 -389.4224 -389.4224 -10.275028 -7.6718208 -10.586502 -12.566761 -389.4224 0 989100 -389.42247 -389.42247 4.3473467 1.6339267 4.9233199 6.4847937 -389.42247 0 989200 -389.42247 -389.42247 -0.48126345 -1.024037 -0.4546923 0.034938938 -389.42247 0 989300 -389.42247 -389.42247 -0.26130155 -0.12357806 -0.21176407 -0.44856252 -389.42247 0 989400 -389.42247 -389.42247 0.0079642515 0.034738677 -0.024222601 0.013376678 -389.42247 0 989500 -389.42247 -389.42247 0.0092472532 0.033584137 -0.0019204505 -0.003921927 -389.42247 0 989576 -389.42247 -389.42247 -0.004156026 -0.0099960247 0.0010655813 -0.0035376347 -389.42247 0 Loop time of 0.392253 on 1 procs for 611 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.421933683 -389.422468289 -389.422468289 Force two-norm initial, final = 0.281191 1.57114e-05 Force max component initial, final = 0.191313 1.20853e-05 Final line search alpha, max atom move = 1 1.20853e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3178 | 0.3178 | 0.3178 | 0.0 | 81.02 Neigh | 0.018704 | 0.018704 | 0.018704 | 0.0 | 4.77 Comm | 0.013796 | 0.013796 | 0.013796 | 0.0 | 3.52 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.14 Other | | 0.04131 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14521 ave 14521 max 14521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14521 Ave neighs/atom = 125.181 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 : 989576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989576 -389.43749 -389.43749 2.0260449 -23.586955 113.43339 -83.7683 -389.43749 0 989600 -389.43764 -389.43764 10.417085 14.382975 1.581666 15.286613 -389.43764 0 989700 -389.43767 -389.43767 0.030760744 0.45185857 -0.23041529 -0.12916105 -389.43767 0 989800 -389.43767 -389.43767 -0.0074773675 -0.03624205 0.038996575 -0.025186627 -389.43767 0 989900 -389.43767 -389.43767 0.00027533219 0.00029617325 0.00031056715 0.00021925618 -389.43767 0 990000 -389.43767 -389.43767 -1.4137928e-06 -1.0849158e-06 -3.124276e-06 -3.2186494e-08 -389.43767 0 990030 -389.43767 -389.43767 -2.5400357e-07 -3.110836e-07 -1.3579898e-07 -3.1512813e-07 -389.43767 0 Loop time of 0.272379 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 = -389.437491824 -389.437667114 -389.437667114 Force two-norm initial, final = 0.174987 5.60563e-10 Force max component initial, final = 0.137122 3.8099e-10 Final line search alpha, max atom move = 1 3.8099e-10 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22215 | 0.22215 | 0.22215 | 0.0 | 81.56 Neigh | 0.011728 | 0.011728 | 0.011728 | 0.0 | 4.31 Comm | 0.0097194 | 0.0097194 | 0.0097194 | 0.0 | 3.57 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.14 Other | | 0.0283 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 37 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 : 990030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990030 -389.45075 -389.45075 58.506543 55.499143 131.51994 -11.499456 -389.45075 0 990100 -389.45077 -389.45077 0.11759119 -0.057724313 0.15251483 0.25798305 -389.45077 0 990200 -389.45077 -389.45077 0.024260787 0.026425631 0.032604623 0.013752108 -389.45077 0 990300 -389.45077 -389.45077 0.038193553 0.039330902 0.039161293 0.036088465 -389.45077 0 990400 -389.45077 -389.45077 -0.00018468914 0.0034028082 -0.00087745996 -0.0030794157 -389.45077 0 990412 -389.45077 -389.45077 -0.00017523989 -0.00017543173 -0.00023218353 -0.00011810442 -389.45077 0 Loop time of 0.230392 on 1 procs for 382 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 = -389.450752493 -389.450771118 -389.450771118 Force two-norm initial, final = 0.173219 1.08557e-06 Force max component initial, final = 0.158978 2.80634e-07 Final line search alpha, max atom move = 1 2.80634e-07 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19545 | 0.19545 | 0.19545 | 0.0 | 84.83 Neigh | 0.0020382 | 0.0020382 | 0.0020382 | 0.0 | 0.88 Comm | 0.0076325 | 0.0076325 | 0.0076325 | 0.0 | 3.31 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.14 Other | | 0.02487 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 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 : 990412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990412 -389.45986 -389.45986 39.2167 48.921294 92.810017 -24.081212 -389.45986 0 990500 -389.45987 -389.45987 -0.11465167 -0.7568578 0.3415672 0.071335578 -389.45987 0 990600 -389.45987 -389.45987 -0.0011545112 -0.00027005845 0.0028926625 -0.0060861378 -389.45987 0 990700 -389.45987 -389.45987 -0.0022177759 -0.004999584 -0.0014921227 -0.00016162092 -389.45987 0 990752 -389.45987 -389.45987 0.0091592488 0.0083665789 0.014357042 0.0047541257 -389.45987 0 Loop time of 0.203896 on 1 procs for 340 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.459855296 -389.459868263 -389.459868263 Force two-norm initial, final = 0.130203 2.1224e-05 Force max component initial, final = 0.112193 1.73543e-05 Final line search alpha, max atom move = 1 1.73543e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17415 | 0.17415 | 0.17415 | 0.0 | 85.41 Neigh | 0.0011449 | 0.0011449 | 0.0011449 | 0.0 | 0.56 Comm | 0.0066593 | 0.0066593 | 0.0066593 | 0.0 | 3.27 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.15 Other | | 0.0216 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 990752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990752 -389.46284 -389.46284 -37.751986 -15.92398 23.452849 -120.78483 -389.46284 0 990800 -389.46298 -389.46298 3.8451599 3.686107 3.8652742 3.9840985 -389.46298 0 990900 -389.46299 -389.46299 -1.8985005 -3.4445469 -0.59845814 -1.6524966 -389.46299 0 991000 -389.463 -389.463 -2.4145533 -0.27036284 -3.5316289 -3.4416682 -389.463 0 991100 -389.463 -389.463 -1.7951147 -3.1181206 -1.8663665 -0.400857 -389.463 0 991200 -389.463 -389.463 0.39123719 0.04798673 0.79986235 0.3258625 -389.463 0 991300 -389.463 -389.463 0.096588505 0.037568731 0.26190199 -0.0097052011 -389.463 0 991400 -389.463 -389.463 0.29371815 0.32674173 0.17335207 0.38106065 -389.463 0 991500 -389.463 -389.463 -0.0027028102 -0.0031935706 -0.0030380734 -0.0018767865 -389.463 0 991600 -389.463 -389.463 1.2283467e-06 -4.3404989e-06 -4.4405738e-06 1.2466113e-05 -389.463 0 991634 -389.463 -389.463 -2.7003535e-05 0.0002725446 -0.00010516789 -0.00024838732 -389.463 0 Loop time of 0.527077 on 1 procs for 882 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 = -389.462844214 -389.463002173 -389.463002173 Force two-norm initial, final = 0.150689 4.64803e-07 Force max component initial, final = 0.146016 3.29414e-07 Final line search alpha, max atom move = 1 3.29414e-07 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43683 | 0.43683 | 0.43683 | 0.0 | 82.88 Neigh | 0.017701 | 0.017701 | 0.017701 | 0.0 | 3.36 Comm | 0.017883 | 0.017883 | 0.017883 | 0.0 | 3.39 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.03 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.14 Other | | 0.05378 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 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 : 991634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991634 -389.45933 -389.45933 -44.603092 -12.061783 17.977575 -139.72507 -389.45933 0 991700 -389.45952 -389.45952 -0.78512613 -7.9102792 1.9356923 3.6192085 -389.45952 0 991800 -389.45955 -389.45955 0.3053695 0.29543693 0.3170964 0.30357515 -389.45955 0 991900 -389.45955 -389.45955 -0.008164573 -0.014187561 0.004722929 -0.015029087 -389.45955 0 992000 -389.45955 -389.45955 -0.011002575 -0.016105664 -0.0092126967 -0.0076893653 -389.45955 0 992073 -389.45955 -389.45955 0.0005893613 0.00073852637 0.00053052888 0.00049902865 -389.45955 0 Loop time of 0.336624 on 1 procs for 439 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.459333991 -389.459554475 -389.459554475 Force two-norm initial, final = 0.173205 1.44803e-06 Force max component initial, final = 0.16889 8.92472e-07 Final line search alpha, max atom move = 1 8.92472e-07 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2779 | 0.2779 | 0.2779 | 0.0 | 82.56 Neigh | 0.015879 | 0.015879 | 0.015879 | 0.0 | 4.72 Comm | 0.010495 | 0.010495 | 0.010495 | 0.0 | 3.12 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.12 Other | | 0.03188 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14512 ave 14512 max 14512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14512 Ave neighs/atom = 125.103 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 : 992073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992073 -389.44939 -389.44939 6.0227544 29.278423 35.255275 -46.465434 -389.44939 0 992100 -389.44962 -389.44962 -2.4758912 -6.9379241 -3.0389866 2.5492372 -389.44962 0 992200 -389.44962 -389.44962 0.017194131 -0.0096009952 -0.001373556 0.062556945 -389.44962 0 992300 -389.44962 -389.44962 -0.0010215617 -0.0010532654 -0.0011310345 -0.00088038519 -389.44962 0 992400 -389.44962 -389.44962 2.1884155e-06 2.3835707e-06 2.5472112e-06 1.6344647e-06 -389.44962 0 992500 -389.44962 -389.44962 3.2178987e-08 -4.8912774e-08 4.4088429e-08 1.0136131e-07 -389.44962 0 992573 -389.44962 -389.44962 4.3408676e-08 5.8515262e-08 6.1117343e-08 1.0593424e-08 -389.44962 0 Loop time of 0.293541 on 1 procs for 500 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 = -389.449386735 -389.44962306 -389.44962306 Force two-norm initial, final = 0.0938647 1.05683e-10 Force max component initial, final = 0.0561555 7.38613e-11 Final line search alpha, max atom move = 1 7.38613e-11 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24455 | 0.24455 | 0.24455 | 0.0 | 83.31 Neigh | 0.0087745 | 0.0087745 | 0.0087745 | 0.0 | 2.99 Comm | 0.0099058 | 0.0099058 | 0.0099058 | 0.0 | 3.37 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.14 Other | | 0.02981 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14512 ave 14512 max 14512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14512 Ave neighs/atom = 125.103 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992573 -389.43384 -389.43384 68.191867 87.061722 56.306214 61.207664 -389.43384 0 992600 -389.43446 -389.43446 8.6808344 10.964876 36.662061 -21.584433 -389.43446 0 992700 -389.4345 -389.4345 0.42627416 -3.1209784 3.2149149 1.1848859 -389.4345 0 992800 -389.4345 -389.4345 0.74929905 0.38995079 0.29069601 1.5672504 -389.4345 0 992900 -389.4345 -389.4345 0.13365729 0.22004155 -0.053658305 0.23458864 -389.4345 0 993000 -389.4345 -389.4345 -0.12394316 -0.087664569 -0.15141597 -0.13274896 -389.4345 0 993100 -389.4345 -389.4345 -0.0020696138 0.0016536048 -0.0040769839 -0.0037854622 -389.4345 0 993175 -389.4345 -389.4345 -1.6637287e-05 5.0891005e-05 -3.8830892e-05 -6.1971975e-05 -389.4345 0 Loop time of 0.370752 on 1 procs for 602 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 = -389.433840139 -389.434499142 -389.434499142 Force two-norm initial, final = 0.164247 1.19317e-07 Force max component initial, final = 0.105221 7.48999e-08 Final line search alpha, max atom move = 1 7.48999e-08 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3057 | 0.3057 | 0.3057 | 0.0 | 82.45 Neigh | 0.013602 | 0.013602 | 0.013602 | 0.0 | 3.67 Comm | 0.012654 | 0.012654 | 0.012654 | 0.0 | 3.41 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.13 Other | | 0.03821 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 993175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993175 -389.41585 -389.41585 126.21181 162.64487 77.45456 138.53601 -389.41585 0 993200 -389.41689 -389.41689 1.6272468 4.66175 -3.1379509 3.3579412 -389.41689 0 993300 -389.41696 -389.41696 4.1453429 3.3896519 3.7492575 5.2971192 -389.41696 0 993400 -389.41696 -389.41696 -0.39361749 -0.013991735 1.2643885 -2.4312492 -389.41696 0 993500 -389.41697 -389.41697 0.9182486 1.1359143 1.2779738 0.34085773 -389.41697 0 993600 -389.41697 -389.41697 0.1035362 -0.014764382 0.0088638045 0.31650916 -389.41697 0 993700 -389.41697 -389.41697 0.0087148398 0.037429392 -0.028354206 0.017069333 -389.41697 0 993771 -389.41697 -389.41697 -0.011595782 -0.0049051467 -0.013681801 -0.016200397 -389.41697 0 Loop time of 0.361147 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 = -389.41584619 -389.416966024 -389.416966024 Force two-norm initial, final = 0.291035 3.24329e-05 Force max component initial, final = 0.196602 1.95839e-05 Final line search alpha, max atom move = 1 1.95839e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29628 | 0.29628 | 0.29628 | 0.0 | 82.04 Neigh | 0.014817 | 0.014817 | 0.014817 | 0.0 | 4.10 Comm | 0.01251 | 0.01251 | 0.01251 | 0.0 | 3.46 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.03 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.15 Other | | 0.03692 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 993771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993771 -389.39885 -389.39885 170.70149 231.08112 92.123347 188.90001 -389.39885 0 993800 -389.40015 -389.40015 4.8429136 16.239495 -7.581467 5.8707132 -389.40015 0 993900 -389.40028 -389.40028 -8.1189287 -3.5936059 -13.166235 -7.5969453 -389.40028 0 994000 -389.40028 -389.40028 0.076488906 0.13805018 0.25340451 -0.16198797 -389.40028 0 994100 -389.40028 -389.40028 -0.028947368 0.011153591 -0.053061558 -0.044934136 -389.40028 0 994200 -389.40028 -389.40028 -0.00034916441 -0.00062379331 2.5891352e-05 -0.00044959127 -389.40028 0 994300 -389.40028 -389.40028 -4.1262616e-07 7.5039317e-07 -2.6201965e-07 -1.726252e-06 -389.40028 0 994302 -389.40028 -389.40028 -9.1220108e-05 -0.00010730354 -9.2508228e-05 -7.3848554e-05 -389.40028 0 Loop time of 0.333486 on 1 procs for 531 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 = -389.398847979 -389.40028217 -389.40028217 Force two-norm initial, final = 0.392631 1.93467e-07 Force max component initial, final = 0.279397 1.29756e-07 Final line search alpha, max atom move = 1 1.29756e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27344 | 0.27344 | 0.27344 | 0.0 | 81.99 Neigh | 0.012486 | 0.012486 | 0.012486 | 0.0 | 3.74 Comm | 0.012101 | 0.012101 | 0.012101 | 0.0 | 3.63 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.14 Other | | 0.0349 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 994302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994302 -389.384 -389.384 139.40153 170.91031 65.460102 181.83417 -389.384 0 994400 -389.38514 -389.38514 1.3090557 2.1424126 0.41981868 1.3649357 -389.38514 0 994500 -389.38514 -389.38514 0.0037058751 0.0043223503 0.0038899305 0.0029053446 -389.38514 0 994583 -389.38514 -389.38514 1.4485359e-05 0.00032204908 3.5229981e-05 -0.00031382298 -389.38514 0 Loop time of 0.17975 on 1 procs for 281 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.384003994 -389.385142034 -389.385142034 Force two-norm initial, final = 0.326748 5.13136e-06 Force max component initial, final = 0.219923 1.33464e-06 Final line search alpha, max atom move = 1 1.33464e-06 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14234 | 0.14234 | 0.14234 | 0.0 | 79.19 Neigh | 0.012638 | 0.012638 | 0.012638 | 0.0 | 7.03 Comm | 0.0063906 | 0.0063906 | 0.0063906 | 0.0 | 3.56 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.13 Other | | 0.01811 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 994583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994583 -389.3672 -389.3672 75.25125 59.179497 17.541042 149.03321 -389.3672 0 994600 -389.36784 -389.36784 -7.7871899 -10.91403 -22.915439 10.467898 -389.36784 0 994700 -389.36794 -389.36794 -0.34621813 -0.11451091 -0.72009673 -0.20404676 -389.36794 0 994800 -389.36794 -389.36794 -0.0016614979 -0.070509255 0.10683461 -0.041309849 -389.36794 0 994900 -389.36794 -389.36794 0.44786395 0.35889362 0.48444413 0.50025409 -389.36794 0 995000 -389.36794 -389.36794 -9.7311878e-05 -3.2974575e-05 -6.7214997e-05 -0.00019174606 -389.36794 0 995100 -389.36794 -389.36794 -1.4725932e-06 2.0655233e-05 -3.9284826e-05 1.4211814e-05 -389.36794 0 995200 -389.36794 -389.36794 -1.401371e-07 -2.4633456e-07 -5.3908705e-08 -1.2016803e-07 -389.36794 0 995300 -389.36794 -389.36794 6.2297993e-10 1.7057972e-09 -3.5087471e-09 3.6718897e-09 -389.36794 0 995311 -389.36794 -389.36794 1.0433836e-08 2.2837226e-08 2.7687101e-09 5.6955735e-09 -389.36794 0 Loop time of 0.42863 on 1 procs for 728 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.36719948 -389.367937822 -389.367937822 Force two-norm initial, final = 0.210241 3.16337e-11 Force max component initial, final = 0.180297 2.76321e-11 Final line search alpha, max atom move = 1 2.76321e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34603 | 0.34603 | 0.34603 | 0.0 | 80.73 Neigh | 0.024477 | 0.024477 | 0.024477 | 0.0 | 5.71 Comm | 0.01509 | 0.01509 | 0.01509 | 0.0 | 3.52 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.13 Other | | 0.04236 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995311 -389.3706 -389.3706 -88.471608 -29.736013 -57.130684 -178.54813 -389.3706 0 995400 -389.37104 -389.37104 -4.6058278 -1.4784735 -5.3485267 -6.9904833 -389.37104 0 995500 -389.37107 -389.37107 0.32306464 0.56452426 0.22066138 0.18400829 -389.37107 0 995600 -389.37107 -389.37107 0.10950419 0.12440508 0.11848778 0.085619712 -389.37107 0 995673 -389.37107 -389.37107 -0.025296761 -0.026186908 -0.024649351 -0.025054024 -389.37107 0 Loop time of 0.232299 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 = energy tolerance Energy initial, next-to-last, final = -389.370602713 -389.371068001 -389.371068001 Force two-norm initial, final = 0.234374 6.1646e-05 Force max component initial, final = 0.216038 3.16777e-05 Final line search alpha, max atom move = 1 3.16777e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17675 | 0.17675 | 0.17675 | 0.0 | 76.09 Neigh | 0.025025 | 0.025025 | 0.025025 | 0.0 | 10.77 Comm | 0.008543 | 0.008543 | 0.008543 | 0.0 | 3.68 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.03 Modify | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.13 Other | | 0.0216 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 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 : 995673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995673 -389.35334 -389.35334 30.016257 40.221643 -83.957432 133.78456 -389.35334 0 995700 -389.3538 -389.3538 -3.698825 -6.6886034 1.6955965 -6.103468 -389.3538 0 995800 -389.35384 -389.35384 -0.75519781 -1.9036548 0.20532384 -0.56726251 -389.35384 0 995900 -389.35384 -389.35384 -0.64280485 -0.778653 -0.82237502 -0.32738652 -389.35384 0 996000 -389.35384 -389.35384 -0.22936737 -0.57052319 -0.19395086 0.076371937 -389.35384 0 996100 -389.35384 -389.35384 0.058759362 0.41365903 -0.046085592 -0.19129535 -389.35384 0 996200 -389.35384 -389.35384 -0.029733562 -0.013651034 -0.03089163 -0.044658022 -389.35384 0 996300 -389.35384 -389.35384 0.0098895832 0.01452576 -0.020373527 0.035516517 -389.35384 0 996331 -389.35384 -389.35384 0.0034053667 0.0046666147 -0.0053108196 0.010860305 -389.35384 0 Loop time of 0.379184 on 1 procs for 658 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 = -389.353336894 -389.353837826 -389.353837826 Force two-norm initial, final = 0.206488 2.48081e-05 Force max component initial, final = 0.161846 1.31365e-05 Final line search alpha, max atom move = 1 1.31365e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31958 | 0.31958 | 0.31958 | 0.0 | 84.28 Neigh | 0.007247 | 0.007247 | 0.007247 | 0.0 | 1.91 Comm | 0.012582 | 0.012582 | 0.012582 | 0.0 | 3.32 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.14 Other | | 0.03913 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 24 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 : 996331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996331 -389.33861 -389.33861 53.574 117.1305 -102.08469 145.67619 -389.33861 0 996400 -389.33912 -389.33912 -0.52545194 -0.90897124 0.32592765 -0.99331223 -389.33912 0 996500 -389.33913 -389.33913 -0.26669473 -0.26986652 -0.29678068 -0.23343698 -389.33913 0 996600 -389.33913 -389.33913 -0.10293875 -0.11189645 -0.088547957 -0.10837184 -389.33913 0 996700 -389.33913 -389.33913 0.00042967688 0.00044065914 0.00043792231 0.00041044917 -389.33913 0 996800 -389.33913 -389.33913 -1.4420836e-08 9.096648e-08 9.7179632e-08 -2.3140862e-07 -389.33913 0 996859 -389.33913 -389.33913 5.7165008e-10 -1.0479027e-09 5.4182671e-10 2.2210262e-09 -389.33913 0 Loop time of 0.325557 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 = -389.338606943 -389.339132134 -389.339132134 Force two-norm initial, final = 0.264176 6.87713e-12 Force max component initial, final = 0.17625 2.6869e-12 Final line search alpha, max atom move = 1 2.6869e-12 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2624 | 0.2624 | 0.2624 | 0.0 | 80.60 Neigh | 0.018883 | 0.018883 | 0.018883 | 0.0 | 5.80 Comm | 0.011292 | 0.011292 | 0.011292 | 0.0 | 3.47 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.14 Other | | 0.03246 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 996859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996859 -389.32956 -389.32956 107.04891 236.82718 -89.827482 174.14702 -389.32956 0 996900 -389.33018 -389.33018 -12.287068 22.44285 -10.130496 -49.173559 -389.33018 0 997000 -389.33024 -389.33024 -2.0058454 -1.2684068 -3.0285854 -1.7205441 -389.33024 0 997100 -389.33024 -389.33024 0.083128111 -0.026734585 0.17181365 0.10430527 -389.33024 0 997200 -389.33024 -389.33024 0.045492301 -0.023509902 0.14451923 0.015467575 -389.33024 0 997300 -389.33024 -389.33024 -0.0019836651 0.024267649 -0.0099928616 -0.020225783 -389.33024 0 997400 -389.33024 -389.33024 0.00013733028 0.00013948791 0.00014569146 0.00012681148 -389.33024 0 997500 -389.33024 -389.33024 -2.4750943e-07 -8.2092847e-06 -1.4757578e-06 8.9425143e-06 -389.33024 0 997511 -389.33024 -389.33024 1.472621e-05 1.1443793e-05 1.6284732e-05 1.6450106e-05 -389.33024 0 Loop time of 0.39769 on 1 procs for 652 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 = -389.329557614 -389.330241989 -389.330241989 Force two-norm initial, final = 0.376658 3.14299e-08 Force max component initial, final = 0.286575 1.9905e-08 Final line search alpha, max atom move = 1 1.9905e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33254 | 0.33254 | 0.33254 | 0.0 | 83.62 Neigh | 0.009542 | 0.009542 | 0.009542 | 0.0 | 2.40 Comm | 0.013314 | 0.013314 | 0.013314 | 0.0 | 3.35 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.14 Other | | 0.04162 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 Neighbor list builds = 29 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997511 -389.32828 -389.32828 121.65947 251.82449 -66.125439 179.27936 -389.32828 0 997600 -389.3289 -389.3289 0.57433661 2.2113441 -0.02831008 -0.46002414 -389.3289 0 997700 -389.32891 -389.32891 1.9756558 2.4892126 2.3978424 1.0399125 -389.32891 0 997800 -389.32891 -389.32891 1.154514 1.729522 1.1174436 0.61657653 -389.32891 0 997900 -389.32891 -389.32891 -0.15436278 -0.14702788 -0.17974257 -0.13631788 -389.32891 0 998000 -389.32891 -389.32891 -0.012221909 -0.051445124 -0.0054703956 0.020249791 -389.32891 0 998100 -389.32891 -389.32891 -0.083810155 -0.090989819 -0.08809442 -0.072346227 -389.32891 0 998200 -389.32891 -389.32891 -0.044411947 -0.042923406 -0.04323165 -0.047080787 -389.32891 0 998300 -389.32891 -389.32891 -1.7168831e-06 1.9275776e-05 -2.9113091e-05 4.686666e-06 -389.32891 0 998302 -389.32891 -389.32891 -0.00010816473 0.00019293741 8.7695406e-05 -0.00060512699 -389.32891 0 Loop time of 0.474118 on 1 procs for 791 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 = -389.328278025 -389.32890779 -389.32890779 Force two-norm initial, final = 0.385861 7.92399e-07 Force max component initial, final = 0.304799 7.32389e-07 Final line search alpha, max atom move = 1 7.32389e-07 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39313 | 0.39313 | 0.39313 | 0.0 | 82.92 Neigh | 0.014058 | 0.014058 | 0.014058 | 0.0 | 2.97 Comm | 0.016321 | 0.016321 | 0.016321 | 0.0 | 3.44 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.14 Other | | 0.04982 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 998302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998302 -389.3302 -389.3302 41.043445 35.35745 -41.106193 128.87908 -389.3302 0 998400 -389.33043 -389.33043 -0.20747454 -0.17824452 -0.16260019 -0.28157893 -389.33043 0 998500 -389.33044 -389.33044 -0.23874549 -0.29129355 -0.27352931 -0.15141361 -389.33044 0 998600 -389.33044 -389.33044 -0.16023177 -0.16757198 -0.19577969 -0.11734362 -389.33044 0 998700 -389.33044 -389.33044 0.065350789 0.089670648 0.06246642 0.043915298 -389.33044 0 998800 -389.33044 -389.33044 -0.00053961569 -0.00061535629 -0.0005510748 -0.00045241597 -389.33044 0 998900 -389.33044 -389.33044 6.1583292e-05 6.4843511e-05 6.5952254e-05 5.3954111e-05 -389.33044 0 998917 -389.33044 -389.33044 1.1081795e-06 -3.096266e-07 8.340829e-07 2.8000823e-06 -389.33044 0 Loop time of 0.354 on 1 procs for 615 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 = -389.330199485 -389.330436767 -389.330436767 Force two-norm initial, final = 0.17064 7.75171e-09 Force max component initial, final = 0.156034 3.38945e-09 Final line search alpha, max atom move = 1 3.38945e-09 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28854 | 0.28854 | 0.28854 | 0.0 | 81.51 Neigh | 0.017215 | 0.017215 | 0.017215 | 0.0 | 4.86 Comm | 0.012304 | 0.012304 | 0.012304 | 0.0 | 3.48 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.13 Other | | 0.03541 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 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 : 998917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998917 -389.33068 -389.33068 51.667248 20.374986 -11.99828 146.62504 -389.33068 0 999000 -389.33096 -389.33096 14.913994 15.177214 20.551736 9.0130311 -389.33096 0 999100 -389.33098 -389.33098 -0.045974983 -0.033336423 -0.061566988 -0.043021538 -389.33098 0 999200 -389.33098 -389.33098 0.12983786 0.081639572 0.17420456 0.13366946 -389.33098 0 999300 -389.33098 -389.33098 -0.00097778248 -2.9291528e-05 -0.0010556412 -0.0018484147 -389.33098 0 999338 -389.33098 -389.33098 0.0020400309 0.0023064405 0.0012618229 0.0025518293 -389.33098 0 Loop time of 0.2702 on 1 procs for 421 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 = -389.330677387 -389.330975345 -389.330975345 Force two-norm initial, final = 0.180729 4.62913e-06 Force max component initial, final = 0.177545 3.08928e-06 Final line search alpha, max atom move = 1 3.08928e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20824 | 0.20824 | 0.20824 | 0.0 | 77.07 Neigh | 0.024979 | 0.024979 | 0.024979 | 0.0 | 9.24 Comm | 0.0099397 | 0.0099397 | 0.0099397 | 0.0 | 3.68 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.13 Other | | 0.02662 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 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 : 999338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999338 -389.33049 -389.33049 78.747353 46.187861 19.840527 170.21367 -389.33049 0 999400 -389.33084 -389.33084 51.920372 48.846768 31.255145 75.659203 -389.33084 0 999500 -389.33088 -389.33088 -0.079801475 -0.0089642875 -0.014348259 -0.21609188 -389.33088 0 999600 -389.33088 -389.33088 -0.2349832 -0.49079554 -0.17069789 -0.043456167 -389.33088 0 999700 -389.33088 -389.33088 -0.16380989 -0.1003641 -0.19945429 -0.19161128 -389.33088 0 999800 -389.33088 -389.33088 -0.0073032713 -0.072557072 0.028273985 0.022373273 -389.33088 0 999900 -389.33088 -389.33088 -0.017446149 -0.018773882 -0.018213716 -0.015350849 -389.33088 0 1000000 -389.33088 -389.33088 -0.00079729823 -0.00094963485 -0.0058734303 0.0044311704 -389.33088 0 1000013 -389.33088 -389.33088 0.00029462516 0.0001867307 0.00034004077 0.00035710402 -389.33088 0 Loop time of 0.400764 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 = -389.330490477 -389.33088231 -389.33088231 Force two-norm initial, final = 0.21579 1.64958e-06 Force max component initial, final = 0.206149 4.32403e-07 Final line search alpha, max atom move = 1 4.32403e-07 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32891 | 0.32891 | 0.32891 | 0.0 | 82.07 Neigh | 0.017562 | 0.017562 | 0.017562 | 0.0 | 4.38 Comm | 0.013697 | 0.013697 | 0.013697 | 0.0 | 3.42 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.13 Other | | 0.03997 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 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 : 1000013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000013 -389.33088 -389.33088 34.525225 -45.854596 51.214392 98.215877 -389.33088 0 1000100 -389.33098 -389.33098 -0.53239887 0.57750085 -1.5422817 -0.63241577 -389.33098 0 1000200 -389.33098 -389.33098 0.0067924481 -0.73221349 0.67424756 0.07834328 -389.33098 0 1000300 -389.33098 -389.33098 -0.016522048 0.049896886 0.033192093 -0.13265512 -389.33098 0 1000400 -389.33098 -389.33098 -8.0042241e-07 1.8645252e-05 4.2633548e-05 -6.3680067e-05 -389.33098 0 1000500 -389.33098 -389.33098 -2.5294584e-08 3.9970768e-08 3.0420981e-07 -4.2006432e-07 -389.33098 0 1000566 -389.33098 -389.33098 -6.677553e-09 -6.1210662e-09 -1.2790905e-08 -1.1206881e-09 -389.33098 0 Loop time of 0.325103 on 1 procs for 553 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 = -389.330884829 -389.330983617 -389.330983617 Force two-norm initial, final = 0.145944 3.23853e-11 Force max component initial, final = 0.118982 1.54966e-11 Final line search alpha, max atom move = 1 1.54966e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27163 | 0.27163 | 0.27163 | 0.0 | 83.55 Neigh | 0.009903 | 0.009903 | 0.009903 | 0.0 | 3.05 Comm | 0.010741 | 0.010741 | 0.010741 | 0.0 | 3.30 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.03 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.14 Other | | 0.03229 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14446 ave 14446 max 14446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14446 Ave neighs/atom = 124.534 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000566 -389.33545 -389.33545 -77.63618 -227.57624 74.619036 -79.951333 -389.33545 0 1000600 -389.33572 -389.33572 23.861973 32.239292 11.857217 27.489411 -389.33572 0 1000700 -389.33576 -389.33576 0.78034458 0.47334393 0.69033894 1.1773509 -389.33576 0 1000800 -389.33576 -389.33576 0.27042179 0.021761469 0.45536581 0.33413808 -389.33576 0 1000900 -389.33576 -389.33576 0.31222424 0.44412474 0.56065824 -0.06811026 -389.33576 0 1001000 -389.33576 -389.33576 0.0010432486 0.014372861 -0.0041541919 -0.0070889236 -389.33576 0 1001100 -389.33576 -389.33576 2.2674448e-05 6.5617657e-05 -1.7717949e-06 4.1774811e-06 -389.33576 0 1001110 -389.33576 -389.33576 2.0077566e-05 1.4693036e-05 1.8938878e-05 2.6600782e-05 -389.33576 0 Loop time of 0.32472 on 1 procs for 544 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 = -389.335447323 -389.335758852 -389.335758852 Force two-norm initial, final = 0.308348 8.59887e-08 Force max component initial, final = 0.275721 3.22266e-08 Final line search alpha, max atom move = 1 3.22266e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27037 | 0.27037 | 0.27037 | 0.0 | 83.26 Neigh | 0.010474 | 0.010474 | 0.010474 | 0.0 | 3.23 Comm | 0.010743 | 0.010743 | 0.010743 | 0.0 | 3.31 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.14 Other | | 0.03258 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14438 Ave neighs/atom = 124.466 Neighbor list builds = 35 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001110 -389.34685 -389.34685 -92.343909 -189.73809 83.468073 -170.76171 -389.34685 0 1001200 -389.34747 -389.34747 3.257665 4.507425 2.8307262 2.4348438 -389.34747 0 1001300 -389.34748 -389.34748 2.4849773 4.6685791 0.81374688 1.9726058 -389.34748 0 1001400 -389.34748 -389.34748 1.9889665 0.33350154 3.5374271 2.095971 -389.34748 0 1001500 -389.34749 -389.34749 2.0490207 2.6361692 2.0120197 1.4988732 -389.34749 0 1001600 -389.34749 -389.34749 -0.024421352 -0.022992861 -0.082435585 0.032164391 -389.34749 0 1001641 -389.34749 -389.34749 -0.0026436192 0.0003743976 -0.005477709 -0.0028275462 -389.34749 0 Loop time of 0.327255 on 1 procs for 531 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 = -389.346851828 -389.347488936 -389.347488936 Force two-norm initial, final = 0.329117 1.61548e-05 Force max component initial, final = 0.229836 6.63192e-06 Final line search alpha, max atom move = 1 6.63192e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26634 | 0.26634 | 0.26634 | 0.0 | 81.39 Neigh | 0.016709 | 0.016709 | 0.016709 | 0.0 | 5.11 Comm | 0.011073 | 0.011073 | 0.011073 | 0.0 | 3.38 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.04 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.13 Other | | 0.03258 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 1001641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001641 -389.36273 -389.36273 -84.379847 -103.26909 63.8223 -213.69275 -389.36273 0 1001700 -389.36349 -389.36349 -16.946389 -22.925299 -18.298538 -9.6153292 -389.36349 0 1001800 -389.36359 -389.36359 -0.32592991 0.070594806 0.41415343 -1.462538 -389.36359 0 1001900 -389.36359 -389.36359 0.058564464 0.066033522 0.19070804 -0.081048175 -389.36359 0 1002000 -389.36359 -389.36359 0.44436134 0.59985725 0.65312 0.080106769 -389.36359 0 1002093 -389.36359 -389.36359 0.0049321124 0.016773451 -0.014891278 0.012914164 -389.36359 0 Loop time of 0.284977 on 1 procs for 452 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 = -389.36273057 -389.363592864 -389.363592864 Force two-norm initial, final = 0.302748 3.25253e-05 Force max component initial, final = 0.25879 2.03086e-05 Final line search alpha, max atom move = 1 2.03086e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22526 | 0.22526 | 0.22526 | 0.0 | 79.04 Neigh | 0.02133 | 0.02133 | 0.02133 | 0.0 | 7.48 Comm | 0.010045 | 0.010045 | 0.010045 | 0.0 | 3.52 Output | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.03 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.13 Other | | 0.02789 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14468 ave 14468 max 14468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14468 Ave neighs/atom = 124.724 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 : 1002093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002093 -389.37938 -389.37938 -99.3058 -67.680977 13.588403 -243.82482 -389.37938 0 1002100 -389.37991 -389.37991 -22.258702 -21.731929 -19.99547 -25.048705 -389.37991 0 1002200 -389.38053 -389.38053 -26.992205 -26.765604 -40.731258 -13.479754 -389.38053 0 1002300 -389.38054 -389.38054 0.077159739 -0.35648568 0.74717243 -0.15920753 -389.38054 0 1002400 -389.38055 -389.38055 0.1794646 -0.045336766 -0.019474402 0.60320497 -389.38055 0 1002500 -389.38055 -389.38055 0.0094628548 -0.029770277 0.054462311 0.0036965303 -389.38055 0 1002533 -389.38055 -389.38055 0.017210889 0.020562954 0.016980549 0.014089163 -389.38055 0 Loop time of 0.301317 on 1 procs for 440 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 = -389.379384284 -389.380545229 -389.380545229 Force two-norm initial, final = 0.31357 4.5988e-05 Force max component initial, final = 0.295206 2.48868e-05 Final line search alpha, max atom move = 1 2.48868e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23638 | 0.23638 | 0.23638 | 0.0 | 78.45 Neigh | 0.02373 | 0.02373 | 0.02373 | 0.0 | 7.88 Comm | 0.010762 | 0.010762 | 0.010762 | 0.0 | 3.57 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.12 Other | | 0.03 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 1002533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002533 -389.39442 -389.39442 -151.5241 -129.64371 -44.054319 -280.87428 -389.39442 0 1002600 -389.39599 -389.39599 -11.275716 -23.838237 2.2651225 -12.254033 -389.39599 0 1002700 -389.39614 -389.39614 -6.4460871 -7.0720981 -4.8744893 -7.3916737 -389.39614 0 1002800 -389.39615 -389.39615 -1.4259929 -0.8475612 -0.27867759 -3.1517399 -389.39615 0 1002853 -389.39615 -389.39615 0.062534841 0.054450451 0.082666761 0.050487312 -389.39615 0 Loop time of 0.243355 on 1 procs for 320 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 = -389.394418858 -389.396146689 -389.396146689 Force two-norm initial, final = 0.386793 0.000135792 Force max component initial, final = 0.339963 0.000100002 Final line search alpha, max atom move = 1 0.000100002 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17021 | 0.17021 | 0.17021 | 0.0 | 69.94 Neigh | 0.041562 | 0.041562 | 0.041562 | 0.0 | 17.08 Comm | 0.009589 | 0.009589 | 0.009589 | 0.0 | 3.94 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.02 Modify | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.11 Other | | 0.02167 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 1002853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002853 -389.41116 -389.41116 -226.26023 -258.86802 -91.838027 -328.07466 -389.41116 0 1002900 -389.41346 -389.41346 5.3508818 29.222647 2.2400156 -15.410017 -389.41346 0 1003000 -389.41363 -389.41363 0.31163096 -3.9275791 4.0258591 0.8366129 -389.41363 0 1003100 -389.41365 -389.41365 -0.11099039 -0.45633589 0.090213063 0.033151655 -389.41365 0 1003200 -389.41365 -389.41365 -0.34298312 -0.29956647 -0.37377171 -0.35561118 -389.41365 0 1003300 -389.41365 -389.41365 -0.27021803 -0.3159674 -0.2144466 -0.28024008 -389.41365 0 1003400 -389.41365 -389.41365 -0.00010521212 -0.0098101606 -0.00033798716 0.0098325114 -389.41365 0 1003500 -389.41365 -389.41365 8.0042788e-05 9.2586087e-05 7.753161e-05 7.0010669e-05 -389.41365 0 1003600 -389.41365 -389.41365 4.9743399e-08 -1.3626335e-08 1.176185e-08 1.5109468e-07 -389.41365 0 1003681 -389.41365 -389.41365 -5.8034781e-09 -5.7302263e-09 -5.9481583e-09 -5.7320496e-09 -389.41365 0 Loop time of 0.541741 on 1 procs for 828 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 = -389.411158375 -389.413649707 -389.413649707 Force two-norm initial, final = 0.527766 1.43053e-11 Force max component initial, final = 0.396934 7.19172e-12 Final line search alpha, max atom move = 1 7.19172e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44806 | 0.44806 | 0.44806 | 0.0 | 82.71 Neigh | 0.022347 | 0.022347 | 0.022347 | 0.0 | 4.13 Comm | 0.017927 | 0.017927 | 0.017927 | 0.0 | 3.31 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.13 Other | | 0.05255 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 1003681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003681 -389.43094 -389.43094 -205.46962 -219.27783 -81.937214 -315.19382 -389.43094 0 1003700 -389.43271 -389.43271 130.14082 87.394283 145.42941 157.59877 -389.43271 0 1003800 -389.43337 -389.43337 -2.0992695 -2.0406602 -1.9105684 -2.3465798 -389.43337 0 1003900 -389.43338 -389.43338 -1.5422883 -2.3091644 0.32600511 -2.6437057 -389.43338 0 1004000 -389.43338 -389.43338 -0.73377005 -0.084549443 -1.4249036 -0.69185715 -389.43338 0 1004100 -389.43338 -389.43338 0.029059689 0.028854656 0.035253428 0.023070982 -389.43338 0 1004125 -389.43338 -389.43338 0.0049398541 0.0052462101 0.0051448223 0.00442853 -389.43338 0 Loop time of 0.34394 on 1 procs for 444 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 = -389.430938069 -389.433376139 -389.433376139 Force two-norm initial, final = 0.485492 1.31754e-05 Force max component initial, final = 0.381153 6.34094e-06 Final line search alpha, max atom move = 1 6.34094e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26147 | 0.26147 | 0.26147 | 0.0 | 76.02 Neigh | 0.029994 | 0.029994 | 0.029994 | 0.0 | 8.72 Comm | 0.01997 | 0.01997 | 0.01997 | 0.0 | 5.81 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.03 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.13 Other | | 0.03197 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 1004125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004125 -389.45155 -389.45155 -243.93076 -187.66526 -58.816248 -485.31079 -389.45155 0 1004200 -389.45632 -389.45632 -8.0049791 -6.9244682 -11.790038 -5.3004312 -389.45632 0 1004300 -389.45709 -389.45709 0.27523832 -2.9004748 1.0721219 2.6540678 -389.45709 0 1004400 -389.4571 -389.4571 0.57604694 0.95777337 0.19137736 0.57899008 -389.4571 0 1004500 -389.4571 -389.4571 -0.48645005 -0.52792928 -0.60043613 -0.33098475 -389.4571 0 1004600 -389.4571 -389.4571 0.18241778 0.12637654 0.20891378 0.21196302 -389.4571 0 1004700 -389.4571 -389.4571 0.0011170527 0.006315111 -0.0017141842 -0.0012497686 -389.4571 0 1004800 -389.4571 -389.4571 0.0041261531 0.003551739 0.0079581278 0.00086859253 -389.4571 0 1004840 -389.4571 -389.4571 7.5935299e-05 0.0029304336 -0.0031014877 0.00039885997 -389.4571 0 Loop time of 0.529168 on 1 procs for 715 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 = -389.451548157 -389.457102559 -389.457102559 Force two-norm initial, final = 0.642354 5.20048e-06 Force max component initial, final = 0.586571 3.74382e-06 Final line search alpha, max atom move = 1 3.74382e-06 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40239 | 0.40239 | 0.40239 | 0.0 | 76.04 Neigh | 0.055128 | 0.055128 | 0.055128 | 0.0 | 10.42 Comm | 0.019908 | 0.019908 | 0.019908 | 0.0 | 3.76 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.12 Other | | 0.05099 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14591 ave 14591 max 14591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14591 Ave neighs/atom = 125.784 Neighbor list builds = 151 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 : 1004840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004840 -389.48059 -389.48059 -240.61538 -136.56631 -36.82853 -548.4513 -389.48059 0 1004900 -389.48494 -389.48494 -12.227226 -31.71569 -3.0877312 -1.8782583 -389.48494 0 1005000 -389.48528 -389.48528 -1.6408782 -0.3104306 -3.544677 -1.0675271 -389.48528 0 1005100 -389.48529 -389.48529 -0.14191642 -0.13304223 -0.26180955 -0.030897477 -389.48529 0 1005200 -389.48529 -389.48529 -0.074065319 -1.1516036 -0.082963751 1.0123714 -389.48529 0 1005300 -389.48529 -389.48529 -0.0050945506 0.012858512 -0.016660381 -0.011481783 -389.48529 0 1005400 -389.48529 -389.48529 -4.105612e-05 -0.00015545788 -0.00021480898 0.0002470985 -389.48529 0 1005416 -389.48529 -389.48529 -1.0472576e-06 -1.4466725e-06 -2.2816904e-06 5.8659e-07 -389.48529 0 Loop time of 0.433016 on 1 procs for 576 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.480594001 -389.485287792 -389.485287792 Force two-norm initial, final = 0.692928 2.53187e-08 Force max component initial, final = 0.662325 5.36908e-09 Final line search alpha, max atom move = 1 5.36908e-09 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33743 | 0.33743 | 0.33743 | 0.0 | 77.93 Neigh | 0.038947 | 0.038947 | 0.038947 | 0.0 | 8.99 Comm | 0.015551 | 0.015551 | 0.015551 | 0.0 | 3.59 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.12 Other | | 0.04041 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14607 ave 14607 max 14607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14607 Ave neighs/atom = 125.922 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 : 1005416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005416 -389.50595 -389.50595 -158.40169 -76.003902 -15.001262 -384.19989 -389.50595 0 1005500 -389.50772 -389.50772 -1.3023298 -0.49067756 -6.0514617 2.63515 -389.50772 0 1005600 -389.50776 -389.50776 -0.14098424 0.26530223 -0.5188104 -0.16944455 -389.50776 0 1005700 -389.50777 -389.50777 -0.10194495 -0.097701041 -0.072906981 -0.13522681 -389.50777 0 1005800 -389.50777 -389.50777 -0.00057387453 0.016177572 -0.0088682398 -0.0090309561 -389.50777 0 1005900 -389.50777 -389.50777 -5.482385e-06 0.00032224031 5.6583209e-05 -0.00039527067 -389.50777 0 1006000 -389.50777 -389.50777 7.3031045e-08 1.5571078e-06 4.7889334e-07 -1.816908e-06 -389.50777 0 1006002 -389.50777 -389.50777 2.7127147e-08 6.6840349e-08 -3.3064337e-08 4.7605429e-08 -389.50777 0 Loop time of 0.419723 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 = -389.505951236 -389.507765522 -389.507765522 Force two-norm initial, final = 0.479757 4.70333e-10 Force max component initial, final = 0.463683 1.37273e-10 Final line search alpha, max atom move = 1 1.37273e-10 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3328 | 0.3328 | 0.3328 | 0.0 | 79.29 Neigh | 0.029603 | 0.029603 | 0.029603 | 0.0 | 7.05 Comm | 0.014737 | 0.014737 | 0.014737 | 0.0 | 3.51 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.13 Other | | 0.04194 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 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 : 1006002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006002 -389.51715 -389.51715 -86.320442 -46.4219 -2.2911686 -210.24826 -389.51715 0 1006100 -389.51758 -389.51758 -0.42470995 1.5618814 -1.6966429 -1.1393684 -389.51758 0 1006200 -389.5176 -389.5176 0.41021741 0.1967004 1.0114659 0.022485936 -389.5176 0 1006300 -389.5176 -389.5176 0.19988062 0.45479256 -0.034472248 0.17932156 -389.5176 0 1006400 -389.5176 -389.5176 0.37541672 0.4964163 0.53944305 0.09039081 -389.5176 0 1006500 -389.5176 -389.5176 0.002577488 -0.042974656 0.033322226 0.017384894 -389.5176 0 1006523 -389.5176 -389.5176 -0.001554094 -0.0034481869 -0.0015789836 0.00036488855 -389.5176 0 Loop time of 0.368527 on 1 procs for 521 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.517145587 -389.517596543 -389.517596543 Force two-norm initial, final = 0.262877 4.99115e-06 Force max component initial, final = 0.253663 4.15933e-06 Final line search alpha, max atom move = 1 4.15933e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30145 | 0.30145 | 0.30145 | 0.0 | 81.80 Neigh | 0.019369 | 0.019369 | 0.019369 | 0.0 | 5.26 Comm | 0.011949 | 0.011949 | 0.011949 | 0.0 | 3.24 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.13 Other | | 0.03519 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 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 : 1006523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006523 -389.51326 -389.51326 -76.425565 -91.098784 -59.380046 -78.797865 -389.51326 0 1006600 -389.5133 -389.5133 -1.6500557 -2.463749 -1.965299 -0.52111917 -389.5133 0 1006700 -389.5133 -389.5133 0.14157171 0.1241881 0.11767799 0.18284905 -389.5133 0 1006800 -389.5133 -389.5133 0.045370407 0.086705934 0.11067838 -0.061273094 -389.5133 0 1006900 -389.5133 -389.5133 0.0030987138 -0.01633687 0.023930541 0.0017024704 -389.5133 0 1007000 -389.5133 -389.5133 -8.6825802e-05 0.00036743439 0.00030778867 -0.00093570046 -389.5133 0 1007032 -389.5133 -389.5133 -7.2341679e-05 -2.6514069e-05 -0.00015911393 -3.1397039e-05 -389.5133 0 Loop time of 0.349849 on 1 procs for 509 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 = -389.513255601 -389.513300347 -389.513300347 Force two-norm initial, final = 0.162296 1.99076e-07 Force max component initial, final = 0.109893 1.91919e-07 Final line search alpha, max atom move = 1 1.91919e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29441 | 0.29441 | 0.29441 | 0.0 | 84.15 Neigh | 0.0084612 | 0.0084612 | 0.0084612 | 0.0 | 2.42 Comm | 0.011071 | 0.011071 | 0.011071 | 0.0 | 3.16 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.13 Other | | 0.03537 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14615 ave 14615 max 14615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14615 Ave neighs/atom = 125.991 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 : 1007032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007032 -389.49761 -389.49761 -60.221896 -113.62038 -108.93636 41.891044 -389.49761 0 1007100 -389.49769 -389.49769 0.014763394 0.30280961 0.057238608 -0.31575803 -389.49769 0 1007200 -389.49769 -389.49769 -0.0005790686 -0.031748799 0.0060306404 0.023980953 -389.49769 0 1007244 -389.49769 -389.49769 0.00025462229 1.4555707e-05 0.00087910832 -0.00012979716 -389.49769 0 Loop time of 0.153975 on 1 procs for 212 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 = -389.497608697 -389.49768817 -389.49768817 Force two-norm initial, final = 0.19797 3.68635e-06 Force max component initial, final = 0.137046 1.06039e-06 Final line search alpha, max atom move = 1 1.06039e-06 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12455 | 0.12455 | 0.12455 | 0.0 | 80.89 Neigh | 0.007905 | 0.007905 | 0.007905 | 0.0 | 5.13 Comm | 0.0053718 | 0.0053718 | 0.0053718 | 0.0 | 3.49 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.13 Other | | 0.01591 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14619 ave 14619 max 14619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14619 Ave neighs/atom = 126.026 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 : 1007244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007244 -389.47342 -389.47342 4.2576601 -60.288969 -96.375575 169.43752 -389.47342 0 1007300 -389.47391 -389.47391 5.2005862 -4.4009627 10.779219 9.2235021 -389.47391 0 1007400 -389.47393 -389.47393 -0.56225367 -0.61604945 -0.48653818 -0.58417337 -389.47393 0 1007500 -389.47393 -389.47393 0.0014232821 0.007741614 -0.010837965 0.0073661976 -389.47393 0 1007548 -389.47393 -389.47393 0.0001905969 0.004954824 -0.0027141965 -0.0016688368 -389.47393 0 Loop time of 0.213304 on 1 procs for 304 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 = -389.473420697 -389.473931217 -389.473931217 Force two-norm initial, final = 0.25315 7.87669e-06 Force max component initial, final = 0.204358 5.97698e-06 Final line search alpha, max atom move = 1 5.97698e-06 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16686 | 0.16686 | 0.16686 | 0.0 | 78.23 Neigh | 0.017404 | 0.017404 | 0.017404 | 0.0 | 8.16 Comm | 0.0076303 | 0.0076303 | 0.0076303 | 0.0 | 3.58 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.03 Modify | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.12 Other | | 0.02109 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14617 ave 14617 max 14617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14617 Ave neighs/atom = 126.009 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007548 -389.4446 -389.4446 83.702756 34.843197 -59.664586 275.92966 -389.4446 0 1007600 -389.44573 -389.44573 33.742504 49.451947 20.808576 30.966989 -389.44573 0 1007700 -389.44582 -389.44582 -0.018187377 0.48389421 -0.084099864 -0.45435647 -389.44582 0 1007800 -389.44582 -389.44582 -0.74026543 -0.97828724 -0.86068016 -0.38182889 -389.44582 0 1007900 -389.44582 -389.44582 -0.047619153 -0.22355835 -0.00493491 0.085635798 -389.44582 0 1008000 -389.44582 -389.44582 0.0067436093 -0.0053424536 -0.068829705 0.094402987 -389.44582 0 1008039 -389.44582 -389.44582 -0.00089282426 -0.014215883 0.012485989 -0.0009485793 -389.44582 0 Loop time of 0.328515 on 1 procs for 491 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 = -389.444602018 -389.445816996 -389.445816996 Force two-norm initial, final = 0.354487 2.29753e-05 Force max component initial, final = 0.332817 1.71509e-05 Final line search alpha, max atom move = 1 1.71509e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26383 | 0.26383 | 0.26383 | 0.0 | 80.31 Neigh | 0.020085 | 0.020085 | 0.020085 | 0.0 | 6.11 Comm | 0.011313 | 0.011313 | 0.011313 | 0.0 | 3.44 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.13 Other | | 0.03276 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14590 ave 14590 max 14590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14590 Ave neighs/atom = 125.776 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 : 1008039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008039 -389.41643 -389.41643 169.96023 163.76594 -17.281419 363.39617 -389.41643 0 1008100 -389.41838 -389.41838 -7.5395058 -8.263017 -1.0971088 -13.258392 -389.41838 0 1008200 -389.41851 -389.41851 -3.8560392 -3.5459849 -3.4711173 -4.5510153 -389.41851 0 1008300 -389.41852 -389.41852 -0.081167078 -0.090956009 -0.6939674 0.54142217 -389.41852 0 1008400 -389.41852 -389.41852 -0.61481088 -0.69772675 -0.54905051 -0.59765538 -389.41852 0 1008500 -389.41852 -389.41852 0.0065117406 -0.01325191 0.0092347372 0.023552395 -389.41852 0 1008600 -389.41852 -389.41852 -0.043100973 -0.050471565 -0.018071773 -0.060759581 -389.41852 0 1008700 -389.41852 -389.41852 0.012146244 0.032201776 -0.011135295 0.015372249 -389.41852 0 1008800 -389.41852 -389.41852 0.00083643478 3.0616601e-05 0.00061253125 0.0018661565 -389.41852 0 1008900 -389.41852 -389.41852 8.8474664e-08 -5.9620057e-08 9.5881553e-08 2.291625e-07 -389.41852 0 1008929 -389.41852 -389.41852 -8.2537188e-07 -8.2417131e-08 5.0081628e-07 -2.8945148e-06 -389.41852 0 Loop time of 0.56609 on 1 procs for 890 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 = -389.416431189 -389.418515685 -389.418515685 Force two-norm initial, final = 0.493861 3.55345e-09 Force max component initial, final = 0.438405 3.49141e-09 Final line search alpha, max atom move = 1 3.49141e-09 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45029 | 0.45029 | 0.45029 | 0.0 | 79.54 Neigh | 0.039683 | 0.039683 | 0.039683 | 0.0 | 7.01 Comm | 0.020031 | 0.020031 | 0.020031 | 0.0 | 3.54 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.13 Other | | 0.05519 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14566 ave 14566 max 14566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14566 Ave neighs/atom = 125.569 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 : 1008929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008929 -389.39511 -389.39511 248.45015 291.44611 19.073568 434.83077 -389.39511 0 1009000 -389.39798 -389.39798 34.390999 -53.12282 97.121505 59.174312 -389.39798 0 1009100 -389.39811 -389.39811 -3.8442101 -3.8058728 1.0197478 -8.7465053 -389.39811 0 1009200 -389.39811 -389.39811 -0.71556452 -1.5635712 -1.0653059 0.4821835 -389.39811 0 1009300 -389.39811 -389.39811 -0.70211387 -0.6544955 -0.59340883 -0.85843728 -389.39811 0 1009400 -389.39811 -389.39811 0.040187856 -0.15332744 -0.0019892872 0.2758803 -389.39811 0 1009500 -389.39811 -389.39811 0.062065004 0.12369377 0.017609746 0.044891498 -389.39811 0 1009600 -389.39811 -389.39811 -0.0041425057 0.031344505 -0.03428025 -0.0094917723 -389.39811 0 1009700 -389.39811 -389.39811 0.0050843776 0.005418488 0.0050718023 0.0047628427 -389.39811 0 Loop time of 0.465608 on 1 procs for 771 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 = -389.395110888 -389.39811085 -389.39811085 Force two-norm initial, final = 0.643676 1.06737e-05 Force max component initial, final = 0.524782 6.54191e-06 Final line search alpha, max atom move = 1 6.54191e-06 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37972 | 0.37972 | 0.37972 | 0.0 | 81.55 Neigh | 0.024357 | 0.024357 | 0.024357 | 0.0 | 5.23 Comm | 0.0157 | 0.0157 | 0.0157 | 0.0 | 3.37 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.13 Other | | 0.04509 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14566 ave 14566 max 14566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14566 Ave neighs/atom = 125.569 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 : 1009700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009700 -389.38409 -389.38409 233.68637 247.37826 13.880302 439.80054 -389.38409 0 1009800 -389.38692 -389.38692 1.8240836 15.324336 0.29813367 -10.150219 -389.38692 0 1009900 -389.38696 -389.38696 -0.2975912 -0.40276888 -0.21617804 -0.27382669 -389.38696 0 1010000 -389.38696 -389.38696 -0.46768452 -1.0068986 -0.50718523 0.11103027 -389.38696 0 1010100 -389.38696 -389.38696 -0.17900056 -0.16310041 -0.2044421 -0.16945916 -389.38696 0 1010200 -389.38696 -389.38696 -4.4018545e-05 -4.9809779e-05 -4.1811235e-05 -4.043462e-05 -389.38696 0 1010201 -389.38696 -389.38696 -3.4549977e-06 5.9441218e-05 0.0001385105 -0.00020831671 -389.38696 0 Loop time of 0.346556 on 1 procs for 501 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 = -389.384086197 -389.386962068 -389.386962068 Force two-norm initial, final = 0.618651 3.12171e-07 Force max component initial, final = 0.531078 2.51493e-07 Final line search alpha, max atom move = 1 2.51493e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27292 | 0.27292 | 0.27292 | 0.0 | 78.75 Neigh | 0.032566 | 0.032566 | 0.032566 | 0.0 | 9.40 Comm | 0.011583 | 0.011583 | 0.011583 | 0.0 | 3.34 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.11 Other | | 0.02905 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14524 ave 14524 max 14524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14524 Ave neighs/atom = 125.207 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 : 1010201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010201 -389.37998 -389.37998 221.0649 244.02337 5.0102745 414.16107 -389.37998 0 1010300 -389.38227 -389.38227 -0.15564332 1.5916198 2.1618028 -4.2203526 -389.38227 0 1010400 -389.3823 -389.3823 -0.16208916 -0.020195786 -0.20226268 -0.26380901 -389.3823 0 1010500 -389.3823 -389.3823 -0.50961264 -0.58914838 -0.75916427 -0.18052527 -389.3823 0 1010600 -389.3823 -389.3823 -0.015627826 -0.032928828 -0.021207597 0.0072529486 -389.3823 0 1010700 -389.3823 -389.3823 0.017898688 0.0088812066 0.019771296 0.025043562 -389.3823 0 1010800 -389.3823 -389.3823 0.00020636365 -0.00010034134 0.00039846569 0.00032096662 -389.3823 0 1010803 -389.3823 -389.3823 -0.00050195758 -0.00053425607 -0.001049383 7.7766378e-05 -389.3823 0 Loop time of 0.375627 on 1 procs for 602 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.379983553 -389.382295953 -389.382295953 Force two-norm initial, final = 0.587727 2.89404e-06 Force max component initial, final = 0.500398 1.26893e-06 Final line search alpha, max atom move = 1 1.26893e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3038 | 0.3038 | 0.3038 | 0.0 | 80.88 Neigh | 0.0223 | 0.0223 | 0.0223 | 0.0 | 5.94 Comm | 0.012803 | 0.012803 | 0.012803 | 0.0 | 3.41 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.13 Other | | 0.03614 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 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 : 1010803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010803 -389.38296 -389.38296 224.02422 328.13936 4.2487096 339.68458 -389.38296 0 1010900 -389.38437 -389.38437 3.4006088 8.0049121 2.0739286 0.12298572 -389.38437 0 1011000 -389.38441 -389.38441 -1.1433133 -3.9743736 2.2402258 -1.6957922 -389.38441 0 1011100 -389.38441 -389.38441 -0.031153576 -0.56680805 0.20236739 0.27097994 -389.38441 0 1011200 -389.38441 -389.38441 -0.00094146916 -0.0018135601 -0.00047159435 -0.00053925304 -389.38441 0 1011300 -389.38441 -389.38441 -0.0002576644 -0.00030329893 -0.00038513547 -8.4558796e-05 -389.38441 0 1011400 -389.38441 -389.38441 -8.624048e-08 2.7978679e-07 1.8830751e-07 -7.2681574e-07 -389.38441 0 1011500 -389.38441 -389.38441 -2.1734226e-09 -6.1048673e-09 2.9477106e-09 -3.3631112e-09 -389.38441 0 1011600 -389.38441 -389.38441 5.7023457e-10 -1.3871082e-09 -1.5493133e-09 4.6471252e-09 -389.38441 0 1011622 -389.38441 -389.38441 -1.4132587e-09 -1.4143499e-09 2.6318095e-09 -5.4572358e-09 -389.38441 0 Loop time of 0.542646 on 1 procs for 819 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 = -389.382960061 -389.384407782 -389.384407782 Force two-norm initial, final = 0.576025 1.03456e-11 Force max component initial, final = 0.410621 6.5968e-12 Final line search alpha, max atom move = 1 6.5968e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44677 | 0.44677 | 0.44677 | 0.0 | 82.33 Neigh | 0.019692 | 0.019692 | 0.019692 | 0.0 | 3.63 Comm | 0.018405 | 0.018405 | 0.018405 | 0.0 | 3.39 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.03 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.15 Other | | 0.05679 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 1011622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011622 -389.38925 -389.38925 118.95568 147.14723 -3.8156666 213.53547 -389.38925 0 1011700 -389.38973 -389.38973 -31.010953 -29.986743 -27.224786 -35.82133 -389.38973 0 1011800 -389.38974 -389.38974 -0.0087859809 -0.0029189493 -0.015016623 -0.0084223703 -389.38974 0 1011900 -389.38974 -389.38974 0.075247944 0.056355692 0.11764533 0.051742813 -389.38974 0 1012000 -389.38974 -389.38974 0.00011110053 -0.002583983 0.0040329696 -0.001115685 -389.38974 0 1012031 -389.38974 -389.38974 -0.00010522882 0.0012468373 -0.0009140289 -0.0006484949 -389.38974 0 Loop time of 0.273793 on 1 procs for 409 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 = -389.389252051 -389.389743501 -389.389743501 Force two-norm initial, final = 0.316425 3.73846e-06 Force max component initial, final = 0.258234 1.50803e-06 Final line search alpha, max atom move = 1 1.50803e-06 Iterations, force evaluations = 409 817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22212 | 0.22212 | 0.22212 | 0.0 | 81.13 Neigh | 0.013819 | 0.013819 | 0.013819 | 0.0 | 5.05 Comm | 0.0093672 | 0.0093672 | 0.0093672 | 0.0 | 3.42 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.14 Other | | 0.02805 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 1012031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012031 -389.39179 -389.39179 68.01876 20.090644 0.4490429 183.51659 -389.39179 0 1012100 -389.39208 -389.39208 -13.394069 -7.9177088 -20.466555 -11.797943 -389.39208 0 1012200 -389.3921 -389.3921 0.04552668 0.074892723 0.0056091762 0.056078141 -389.3921 0 1012300 -389.3921 -389.3921 -0.0021116999 -0.004377465 -0.0043647563 0.0024071215 -389.3921 0 1012400 -389.3921 -389.3921 0.13005865 0.14766329 0.11603414 0.12647854 -389.3921 0 1012492 -389.3921 -389.3921 -0.0013863224 -0.0020550288 -0.00075357954 -0.0013503587 -389.3921 0 Loop time of 0.320603 on 1 procs for 461 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 = -389.391792023 -389.392096907 -389.392096907 Force two-norm initial, final = 0.22468 3.47196e-06 Force max component initial, final = 0.22198 2.48628e-06 Final line search alpha, max atom move = 1 2.48628e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2619 | 0.2619 | 0.2619 | 0.0 | 81.69 Neigh | 0.013606 | 0.013606 | 0.013606 | 0.0 | 4.24 Comm | 0.01102 | 0.01102 | 0.01102 | 0.0 | 3.44 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.14 Other | | 0.03354 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 1012492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012492 -389.39052 -389.39052 81.617421 28.744703 10.259275 205.84828 -389.39052 0 1012500 -389.39069 -389.39069 7.0463007 2.4163718 1.4715351 17.250995 -389.39069 0 1012600 -389.3909 -389.3909 -7.3996242 -7.0233602 -9.9500472 -5.2254651 -389.3909 0 1012700 -389.3909 -389.3909 -1.3331119 -1.374631 -0.99591041 -1.6287943 -389.3909 0 1012800 -389.3909 -389.3909 -1.9027088 -2.2814683 -2.0580883 -1.3685697 -389.3909 0 1012900 -389.39091 -389.39091 0.8102956 2.348478 0.46834506 -0.38593624 -389.39091 0 1013000 -389.39091 -389.39091 0.13896844 0.11210904 0.1027547 0.20204158 -389.39091 0 1013100 -389.39091 -389.39091 0.063749245 0.060207915 0.050498183 0.080541638 -389.39091 0 1013200 -389.39091 -389.39091 -0.020240243 0.015464904 -0.024574579 -0.051611055 -389.39091 0 1013300 -389.39091 -389.39091 0.0003708952 0.00042763938 0.00042669719 0.00025834902 -389.39091 0 1013335 -389.39091 -389.39091 -5.6472441e-05 -0.0014057929 -0.00016989186 0.0014062674 -389.39091 0 Loop time of 0.586061 on 1 procs for 843 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 = -389.390521882 -389.390906117 -389.390906117 Force two-norm initial, final = 0.252888 2.42076e-06 Force max component initial, final = 0.24903 1.70115e-06 Final line search alpha, max atom move = 1 1.70115e-06 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47908 | 0.47908 | 0.47908 | 0.0 | 81.75 Neigh | 0.023152 | 0.023152 | 0.023152 | 0.0 | 3.95 Comm | 0.020133 | 0.020133 | 0.020133 | 0.0 | 3.44 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.14 Other | | 0.06273 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 1013335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013335 -389.38645 -389.38645 82.121062 13.120347 19.446902 213.79594 -389.38645 0 1013400 -389.38678 -389.38678 27.901852 9.3371122 27.859402 46.509041 -389.38678 0 1013500 -389.38686 -389.38686 -0.036130078 0.093329066 -0.20572868 0.0040093771 -389.38686 0 1013600 -389.38686 -389.38686 0.10177372 0.10784624 0.012012018 0.18546292 -389.38686 0 1013700 -389.38686 -389.38686 0.0012610079 0.0095165485 -0.0010037922 -0.0047297326 -389.38686 0 1013800 -389.38686 -389.38686 -0.0038265584 -0.0033862856 -0.0066316232 -0.0014617665 -389.38686 0 1013900 -389.38686 -389.38686 0.00024628745 0.00018576944 0.00027757443 0.00027551847 -389.38686 0 1013943 -389.38686 -389.38686 0.00061837352 0.00056272143 0.00049988057 0.00079251855 -389.38686 0 Loop time of 0.494189 on 1 procs for 608 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386449836 -389.386863033 -389.386863033 Force two-norm initial, final = 0.26128 1.33244e-06 Force max component initial, final = 0.258695 9.58747e-07 Final line search alpha, max atom move = 1 9.58747e-07 Iterations, force evaluations = 608 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38035 | 0.38035 | 0.38035 | 0.0 | 76.96 Neigh | 0.028783 | 0.028783 | 0.028783 | 0.0 | 5.82 Comm | 0.01614 | 0.01614 | 0.01614 | 0.0 | 3.27 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.12 Other | | 0.06821 | | | 13.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 1013943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013943 -389.38258 -389.38258 -14.183524 -181.87677 22.226167 117.10003 -389.38258 0 1014000 -389.38275 -389.38275 5.3266262 6.4683344 3.6438724 5.8676718 -389.38275 0 1014100 -389.38275 -389.38275 -0.062591698 -0.017521847 -0.10404445 -0.066208799 -389.38275 0 1014200 -389.38275 -389.38275 -0.02429821 -0.003412498 -0.046527511 -0.022954621 -389.38275 0 1014300 -389.38275 -389.38275 -0.079765443 0.44325021 -0.27434967 -0.40819687 -389.38275 0 1014400 -389.38275 -389.38275 -0.0094272637 -0.0097929542 -0.008077862 -0.010410975 -389.38275 0 1014500 -389.38275 -389.38275 -4.0032511e-05 -2.5137072e-05 -4.6052131e-05 -4.8908331e-05 -389.38275 0 1014574 -389.38275 -389.38275 -1.7767505e-06 -3.3858091e-06 -1.9912779e-06 4.6835513e-08 -389.38275 0 Loop time of 0.430564 on 1 procs for 631 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 = -389.382584567 -389.382754434 -389.382754434 Force two-norm initial, final = 0.264644 4.77223e-09 Force max component initial, final = 0.220119 4.09898e-09 Final line search alpha, max atom move = 1 4.09898e-09 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36074 | 0.36074 | 0.36074 | 0.0 | 83.78 Neigh | 0.007895 | 0.007895 | 0.007895 | 0.0 | 1.83 Comm | 0.014469 | 0.014469 | 0.014469 | 0.0 | 3.36 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.15 Other | | 0.04672 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 Neighbor list builds = 20 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 : 1014574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014574 -389.38268 -389.38268 -82.031867 -262.50258 28.501373 -12.094389 -389.38268 0 1014600 -389.38293 -389.38293 -0.65403408 -1.9995701 -0.17794851 0.21541634 -389.38293 0 1014700 -389.38293 -389.38293 -0.51158574 -0.54960667 -0.66161942 -0.32353114 -389.38293 0 1014782 -389.38293 -389.38293 -0.00010755276 -0.0018543472 0.00010628845 0.0014254005 -389.38293 0 Loop time of 0.147027 on 1 procs for 208 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 = -389.382675412 -389.382930316 -389.382930316 Force two-norm initial, final = 0.322733 3.47381e-06 Force max component initial, final = 0.317701 2.24477e-06 Final line search alpha, max atom move = 1 2.24477e-06 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11983 | 0.11983 | 0.11983 | 0.0 | 81.51 Neigh | 0.0063767 | 0.0063767 | 0.0063767 | 0.0 | 4.34 Comm | 0.00508 | 0.00508 | 0.00508 | 0.0 | 3.46 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.03 Modify | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.13 Other | | 0.0155 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 1014782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014782 -389.38625 -389.38625 -79.619778 -182.71215 41.964097 -98.111284 -389.38625 0 1014800 -389.38655 -389.38655 4.8935843 14.060113 4.1613982 -3.5407584 -389.38655 0 1014900 -389.38658 -389.38658 1.7734718 2.704831 1.6368195 0.97876494 -389.38658 0 1015000 -389.38658 -389.38658 0.33475646 0.75998694 0.42988187 -0.18559942 -389.38658 0 1015100 -389.38658 -389.38658 0.11834136 -0.15118402 0.15912119 0.34708692 -389.38658 0 1015200 -389.38658 -389.38658 -0.010258961 -0.037409817 -0.033768594 0.040401529 -389.38658 0 1015300 -389.38658 -389.38658 -0.00062332352 -0.0010604347 -0.00084582716 3.6291269e-05 -389.38658 0 1015355 -389.38658 -389.38658 0.00036154697 -0.0017207945 0.00060754642 0.002197889 -389.38658 0 Loop time of 0.3879 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 = -389.386250793 -389.386580663 -389.386580663 Force two-norm initial, final = 0.260006 3.58866e-06 Force max component initial, final = 0.221103 2.65957e-06 Final line search alpha, max atom move = 1 2.65957e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32232 | 0.32232 | 0.32232 | 0.0 | 83.09 Neigh | 0.010527 | 0.010527 | 0.010527 | 0.0 | 2.71 Comm | 0.012926 | 0.012926 | 0.012926 | 0.0 | 3.33 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.13 Other | | 0.0415 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 1015355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015355 -389.39178 -389.39178 -120.06253 -213.51712 34.860083 -181.53056 -389.39178 0 1015400 -389.39241 -389.39241 5.0395182 0.29340664 10.196272 4.6288763 -389.39241 0 1015500 -389.39244 -389.39244 -0.22179716 -0.43417718 -0.045709728 -0.18550458 -389.39244 0 1015600 -389.39244 -389.39244 -0.17569774 -0.2786779 -0.12722584 -0.12118948 -389.39244 0 1015700 -389.39244 -389.39244 -0.054123315 -0.099824984 -0.060018858 -0.0025261021 -389.39244 0 1015786 -389.39244 -389.39244 -0.0019863271 -0.0024539254 -0.0012548454 -0.0022502104 -389.39244 0 Loop time of 0.315071 on 1 procs for 431 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 = -389.39178377 -389.392442907 -389.392442907 Force two-norm initial, final = 0.346424 8.83866e-06 Force max component initial, final = 0.258345 2.96916e-06 Final line search alpha, max atom move = 1 2.96916e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25444 | 0.25444 | 0.25444 | 0.0 | 80.76 Neigh | 0.015435 | 0.015435 | 0.015435 | 0.0 | 4.90 Comm | 0.011075 | 0.011075 | 0.011075 | 0.0 | 3.52 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.04 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.14 Other | | 0.03356 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 1015786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015786 -389.40277 -389.40277 -150.59739 -259.20489 27.999415 -220.58671 -389.40277 0 1015800 -389.40353 -389.40353 -8.0738178 -7.0441685 -8.7083877 -8.4688971 -389.40353 0 1015900 -389.40376 -389.40376 -2.1431159 -3.4826318 -8.5719506 5.6252347 -389.40376 0 1016000 -389.40376 -389.40376 0.17673804 0.38478633 0.047917754 0.097510043 -389.40376 0 1016100 -389.40376 -389.40376 -0.0057046001 0.0048936319 0.019102648 -0.04111008 -389.40376 0 1016200 -389.40376 -389.40376 -1.4116705e-06 -3.7572202e-07 4.9266001e-07 -4.3519496e-06 -389.40376 0 1016300 -389.40376 -389.40376 -2.2602452e-09 4.4359306e-09 1.6100533e-09 -1.282672e-08 -389.40376 0 1016400 -389.40376 -389.40376 2.0403476e-10 -8.0481004e-09 4.1659526e-09 4.494252e-09 -389.40376 0 1016500 -389.40376 -389.40376 -3.1408753e-09 9.1513298e-09 -1.9732815e-08 1.1588597e-09 -389.40376 0 1016546 -389.40376 -389.40376 -9.1995061e-09 -4.4648525e-09 -2.2514971e-08 -6.1869425e-10 -389.40376 0 Loop time of 0.549215 on 1 procs for 760 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 = -389.402768769 -389.403758852 -389.403758852 Force two-norm initial, final = 0.418503 2.83196e-11 Force max component initial, final = 0.313553 2.72211e-11 Final line search alpha, max atom move = 1 2.72211e-11 Iterations, force evaluations = 760 1519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44461 | 0.44461 | 0.44461 | 0.0 | 80.95 Neigh | 0.025259 | 0.025259 | 0.025259 | 0.0 | 4.60 Comm | 0.01935 | 0.01935 | 0.01935 | 0.0 | 3.52 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.03 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.14 Other | | 0.05908 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 Neighbor list builds = 61 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016546 -389.4193 -389.4193 -87.939369 -145.26055 57.645972 -176.20352 -389.4193 0 1016600 -389.41995 -389.41995 2.347912 2.6524372 1.6378823 2.7534164 -389.41995 0 1016700 -389.41998 -389.41998 -1.0691549 -0.85136595 0.17009956 -2.5261982 -389.41998 0 1016800 -389.41998 -389.41998 -0.98990681 -0.89297997 -0.093921319 -1.9828191 -389.41998 0 1016900 -389.41998 -389.41998 -0.63995716 -2.24046 0.71564115 -0.39505261 -389.41998 0 1017000 -389.41998 -389.41998 -0.025079365 -0.017738025 -0.026041834 -0.031458235 -389.41998 0 1017100 -389.41998 -389.41998 -5.2725473e-05 1.8010972e-05 -0.0001140264 -6.2160995e-05 -389.41998 0 1017129 -389.41998 -389.41998 2.5721938e-06 9.3957641e-06 -8.6079496e-06 6.9287669e-06 -389.41998 0 Loop time of 0.424611 on 1 procs for 583 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.419303416 -389.419982653 -389.419982653 Force two-norm initial, final = 0.289966 1.82908e-08 Force max component initial, final = 0.213085 1.13614e-08 Final line search alpha, max atom move = 1 1.13614e-08 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34746 | 0.34746 | 0.34746 | 0.0 | 81.83 Neigh | 0.015452 | 0.015452 | 0.015452 | 0.0 | 3.64 Comm | 0.014723 | 0.014723 | 0.014723 | 0.0 | 3.47 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.04 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.14 Other | | 0.04624 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14521 ave 14521 max 14521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14521 Ave neighs/atom = 125.181 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 : 1017129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017129 -389.43737 -389.43737 -17.209696 -28.715037 85.617282 -108.53133 -389.43737 0 1017200 -389.43766 -389.43766 0.9257129 1.0852417 0.86002755 0.83186947 -389.43766 0 1017300 -389.43766 -389.43766 -1.1143862 0.081686229 -0.7223186 -2.7025262 -389.43766 0 1017400 -389.43766 -389.43766 -0.57976157 -0.014585986 -0.84166791 -0.88303082 -389.43766 0 1017500 -389.43766 -389.43766 0.0050517851 0.0045157989 0.011640862 -0.0010013058 -389.43766 0 1017593 -389.43766 -389.43766 0.0030619883 0.0055848849 0.00061951057 0.0029815695 -389.43766 0 Loop time of 0.312788 on 1 procs for 464 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 = -389.437367811 -389.437664981 -389.437664981 Force two-norm initial, final = 0.1744 7.70588e-06 Force max component initial, final = 0.13122 6.75184e-06 Final line search alpha, max atom move = 1 6.75184e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25745 | 0.25745 | 0.25745 | 0.0 | 82.31 Neigh | 0.010136 | 0.010136 | 0.010136 | 0.0 | 3.24 Comm | 0.010867 | 0.010867 | 0.010867 | 0.0 | 3.47 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.13 Other | | 0.03381 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 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 : 1017593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017593 -389.45331 -389.45331 13.986956 21.386898 76.837758 -56.263788 -389.45331 0 1017600 -389.45337 -389.45337 11.905902 13.367271 9.3186944 13.03174 -389.45337 0 1017700 -389.4534 -389.4534 2.1619904 1.3217205 2.9832841 2.1809664 -389.4534 0 1017800 -389.45341 -389.45341 1.2205373 1.2074278 1.6222323 0.8319518 -389.45341 0 1017900 -389.45341 -389.45341 1.5169884 3.2027434 0.89475065 0.4534712 -389.45341 0 1018000 -389.45341 -389.45341 0.97567471 1.5413295 -0.46310291 1.8487976 -389.45341 0 1018100 -389.45341 -389.45341 0.085322143 0.090363911 0.071308437 0.094294081 -389.45341 0 1018200 -389.45341 -389.45341 -0.034410682 -0.025393367 -0.032213011 -0.045625668 -389.45341 0 1018250 -389.45341 -389.45341 -0.025291921 -0.024317699 -0.054476369 0.0029183049 -389.45341 0 Loop time of 0.448992 on 1 procs for 657 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 = -389.453307414 -389.453409435 -389.453409435 Force two-norm initial, final = 0.119832 7.40151e-05 Force max component initial, final = 0.0928917 6.5849e-05 Final line search alpha, max atom move = 1 6.5849e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.373 | 0.373 | 0.373 | 0.0 | 83.07 Neigh | 0.010658 | 0.010658 | 0.010658 | 0.0 | 2.37 Comm | 0.0153 | 0.0153 | 0.0153 | 0.0 | 3.41 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.03 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.15 Other | | 0.04923 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 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 : 1018250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018250 -389.46395 -389.46395 -38.638866 -21.349296 20.147461 -114.71476 -389.46395 0 1018300 -389.46416 -389.46416 -2.9376064 -1.6484151 -2.3420491 -4.822355 -389.46416 0 1018400 -389.46421 -389.46421 -0.29984134 1.1916812 -1.1011981 -0.99000712 -389.46421 0 1018500 -389.46421 -389.46421 0.37634788 0.31962904 0.39717499 0.4122396 -389.46421 0 1018600 -389.46421 -389.46421 0.15964919 0.15907997 0.13579678 0.18407082 -389.46421 0 1018700 -389.46421 -389.46421 0.00068958344 -0.00058052251 0.0017654277 0.00088384507 -389.46421 0 1018761 -389.46421 -389.46421 0.0021153544 0.0029711094 0.0024366211 0.00093833268 -389.46421 0 Loop time of 0.367027 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 = -389.463952631 -389.464206424 -389.464206424 Force two-norm initial, final = 0.144612 4.78977e-06 Force max component initial, final = 0.138679 3.59091e-06 Final line search alpha, max atom move = 1 3.59091e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28847 | 0.28847 | 0.28847 | 0.0 | 78.60 Neigh | 0.026729 | 0.026729 | 0.026729 | 0.0 | 7.28 Comm | 0.01316 | 0.01316 | 0.01316 | 0.0 | 3.59 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.14 Other | | 0.03806 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 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 : 1018761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018761 -389.46837 -389.46837 -85.627963 -49.25201 0.3883001 -208.02018 -389.46837 0 1018800 -389.46896 -389.46896 -5.0889762 -9.79326 -0.36442265 -5.109246 -389.46896 0 1018900 -389.46925 -389.46925 1.0354066 1.023225 1.27572 0.80727493 -389.46925 0 1019000 -389.46926 -389.46926 -0.14420724 -0.17307847 -0.028467212 -0.23107605 -389.46926 0 1019100 -389.46926 -389.46926 -0.041493596 -0.10660976 -0.001580538 -0.016290484 -389.46926 0 1019200 -389.46926 -389.46926 -0.0077148649 5.4908534e-05 -0.012779267 -0.010420237 -389.46926 0 1019300 -389.46926 -389.46926 4.5362358e-06 -4.7831508e-05 -8.7042511e-06 7.0144467e-05 -389.46926 0 1019400 -389.46926 -389.46926 3.8115273e-07 -9.0255331e-06 1.6344395e-05 -6.1754035e-06 -389.46926 0 1019500 -389.46926 -389.46926 -5.2726804e-08 2.3929066e-08 2.4853325e-07 -4.3064273e-07 -389.46926 0 1019548 -389.46926 -389.46926 -1.5301393e-08 -1.5452137e-08 4.1776251e-08 -7.2228294e-08 -389.46926 0 Loop time of 0.761192 on 1 procs for 787 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.468371386 -389.469255353 -389.469255353 Force two-norm initial, final = 0.259476 1.61703e-10 Force max component initial, final = 0.251432 8.73395e-11 Final line search alpha, max atom move = 1 8.73395e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62235 | 0.62235 | 0.62235 | 0.0 | 81.76 Neigh | 0.032861 | 0.032861 | 0.032861 | 0.0 | 4.32 Comm | 0.041701 | 0.041701 | 0.041701 | 0.0 | 5.48 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.10 Other | | 0.0633 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 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 : 1019548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019548 -389.46733 -389.46733 -48.930126 -20.098201 17.207631 -143.89981 -389.46733 0 1019600 -389.46753 -389.46753 -38.638477 -27.843861 -24.200132 -63.871438 -389.46753 0 1019700 -389.4676 -389.4676 0.028519711 0.030767816 0.0028975762 0.05189374 -389.4676 0 1019800 -389.4676 -389.4676 -0.31648823 -0.46025529 -0.044536021 -0.44467339 -389.4676 0 1019900 -389.4676 -389.4676 -0.016375121 -0.037253331 0.12662722 -0.13849925 -389.4676 0 1020000 -389.4676 -389.4676 0.0054411695 0.010308301 -0.001228721 0.0072439284 -389.4676 0 1020042 -389.4676 -389.4676 0.00052345729 0.0013270114 -0.011762543 0.012005904 -389.4676 0 Loop time of 0.552932 on 1 procs for 494 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.467326477 -389.467604069 -389.467604069 Force two-norm initial, final = 0.178604 2.11521e-05 Force max component initial, final = 0.173854 1.45086e-05 Final line search alpha, max atom move = 1 1.45086e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41738 | 0.41738 | 0.41738 | 0.0 | 75.48 Neigh | 0.03971 | 0.03971 | 0.03971 | 0.0 | 7.18 Comm | 0.031512 | 0.031512 | 0.031512 | 0.0 | 5.70 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.10 Other | | 0.0637 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14555 ave 14555 max 14555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14555 Ave neighs/atom = 125.474 Neighbor list builds = 100 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 : 1020042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020042 -389.45732 -389.45732 26.92651 24.422784 39.329178 17.027568 -389.45732 0 1020100 -389.45763 -389.45763 -0.15613407 -1.5931899 -1.2575793 2.3823669 -389.45763 0 1020200 -389.45763 -389.45763 -0.7648365 -0.50347398 -0.97104193 -0.81999359 -389.45763 0 1020300 -389.45763 -389.45763 -0.089117187 -0.24715312 -0.27339645 0.25319801 -389.45763 0 1020400 -389.45763 -389.45763 -0.015283975 0.053314442 0.23182977 -0.33099614 -389.45763 0 1020500 -389.45763 -389.45763 0.061422937 0.080039779 0.06011984 0.044109191 -389.45763 0 1020600 -389.45763 -389.45763 0.25023282 0.3129512 0.066164636 0.37158261 -389.45763 0 1020700 -389.45763 -389.45763 0.0225125 0.027298814 0.0058445877 0.034394098 -389.45763 0 1020800 -389.45763 -389.45763 4.9256836e-06 -0.00011162249 0.00020542745 -7.9027906e-05 -389.45763 0 1020830 -389.45763 -389.45763 0.00010731639 9.7512314e-05 0.00011745623 0.00010698063 -389.45763 0 Loop time of 0.716115 on 1 procs for 788 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.457318988 -389.457634949 -389.457634949 Force two-norm initial, final = 0.0801635 3.89959e-07 Force max component initial, final = 0.0475061 1.41891e-07 Final line search alpha, max atom move = 1 1.41891e-07 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58526 | 0.58526 | 0.58526 | 0.0 | 81.73 Neigh | 0.018317 | 0.018317 | 0.018317 | 0.0 | 2.56 Comm | 0.019711 | 0.019711 | 0.019711 | 0.0 | 2.75 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.12 Other | | 0.09182 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 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 : 1020830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020830 -389.44013 -389.44013 93.376131 75.815056 61.917452 142.39589 -389.44013 0 1020900 -389.44111 -389.44111 6.2309252 -48.808562 17.555709 49.945628 -389.44111 0 1021000 -389.44116 -389.44116 -3.0567497 -2.3681961 -1.6253089 -5.1767441 -389.44116 0 1021100 -389.44116 -389.44116 -1.5959355 -0.70207822 -2.1852214 -1.9005068 -389.44116 0 1021200 -389.44117 -389.44117 -5.9505459 -4.5858385 -0.98089497 -12.284904 -389.44117 0 1021300 -389.44117 -389.44117 -0.80344957 -0.73254896 -0.99421317 -0.68358657 -389.44117 0 1021400 -389.44117 -389.44117 -0.34664239 -0.57262597 -0.18422647 -0.28307473 -389.44117 0 1021500 -389.44117 -389.44117 -0.26463695 -0.3577929 -0.11313981 -0.32297814 -389.44117 0 1021583 -389.44117 -389.44117 -0.051132868 -0.051810317 -0.050648544 -0.050939745 -389.44117 0 Loop time of 0.618255 on 1 procs for 753 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.440126535 -389.441173127 -389.441173127 Force two-norm initial, final = 0.224201 0.000107438 Force max component initial, final = 0.172021 6.26111e-05 Final line search alpha, max atom move = 1 6.26111e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5149 | 0.5149 | 0.5149 | 0.0 | 83.28 Neigh | 0.022854 | 0.022854 | 0.022854 | 0.0 | 3.70 Comm | 0.016399 | 0.016399 | 0.016399 | 0.0 | 2.65 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.10 Other | | 0.06333 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 1021583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021583 -389.4202 -389.4202 147.84425 147.08396 82.455406 213.99339 -389.4202 0 1021600 -389.42142 -389.42142 4.1558905 20.090199 7.0158183 -14.638346 -389.42142 0 1021700 -389.42175 -389.42175 0.21168283 -0.081877944 0.3201526 0.39677382 -389.42175 0 1021800 -389.42175 -389.42175 0.54921395 0.47806743 0.5792423 0.59033211 -389.42175 0 1021900 -389.42175 -389.42175 0.10440313 0.11715624 0.09047889 0.10557428 -389.42175 0 1021937 -389.42175 -389.42175 -0.013386988 -0.0027651615 -0.024646792 -0.01274901 -389.42175 0 Loop time of 0.25681 on 1 procs for 354 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 = -389.420204159 -389.421750322 -389.421750322 Force two-norm initial, final = 0.344282 4.19024e-05 Force max component initial, final = 0.258589 2.97959e-05 Final line search alpha, max atom move = 1 2.97959e-05 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19471 | 0.19471 | 0.19471 | 0.0 | 75.82 Neigh | 0.026534 | 0.026534 | 0.026534 | 0.0 | 10.33 Comm | 0.0096157 | 0.0096157 | 0.0096157 | 0.0 | 3.74 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 Modify | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.13 Other | | 0.02554 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 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 : 1021937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021937 -389.40128 -389.40128 187.75719 228.75327 95.906772 238.61153 -389.40128 0 1022000 -389.40289 -389.40289 38.180285 42.777022 14.977814 56.786019 -389.40289 0 1022100 -389.40294 -389.40294 -0.20127223 -0.056730584 -0.30688892 -0.24019718 -389.40294 0 1022200 -389.40294 -389.40294 -0.60755406 -0.68183887 -1.0260014 -0.11482192 -389.40294 0 1022300 -389.40294 -389.40294 -0.03288074 0.23281896 -0.18876262 -0.14269856 -389.40294 0 1022400 -389.40295 -389.40295 -0.036896949 -0.062625291 -0.014442941 -0.033622615 -389.40295 0 1022500 -389.40295 -389.40295 4.8933164e-06 0.00018910236 2.1214927e-06 -0.00017654391 -389.40295 0 1022521 -389.40295 -389.40295 -2.8562526e-08 -1.983296e-05 4.4724287e-05 -2.4977015e-05 -389.40295 0 Loop time of 0.386796 on 1 procs for 584 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 = -389.401275279 -389.402945109 -389.402945109 Force two-norm initial, final = 0.430469 1.25166e-07 Force max component initial, final = 0.288436 5.40881e-08 Final line search alpha, max atom move = 1 5.40881e-08 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30436 | 0.30436 | 0.30436 | 0.0 | 78.69 Neigh | 0.028688 | 0.028688 | 0.028688 | 0.0 | 7.42 Comm | 0.013982 | 0.013982 | 0.013982 | 0.0 | 3.61 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.14 Other | | 0.03913 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 1022521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022521 -389.38514 -389.38514 167.24588 214.44875 70.625522 216.66338 -389.38514 0 1022600 -389.38646 -389.38646 -0.25722138 -0.9955532 -1.4895321 1.7134212 -389.38646 0 1022700 -389.38648 -389.38648 -1.0137885 -0.83631993 -0.12760451 -2.0774411 -389.38648 0 1022800 -389.38648 -389.38648 -0.82180414 -1.0656049 -0.71234335 -0.6874642 -389.38648 0 1022900 -389.38648 -389.38648 0.23174728 -0.25150722 0.017788729 0.92896032 -389.38648 0 1023000 -389.38648 -389.38648 0.32218746 0.25529162 0.30558607 0.40568469 -389.38648 0 1023100 -389.38648 -389.38648 0.062311219 0.18023952 0.12662503 -0.11993088 -389.38648 0 1023200 -389.38648 -389.38648 -0.0091327009 -0.0045524602 -0.0043732817 -0.018472361 -389.38648 0 1023245 -389.38648 -389.38648 0.00012564774 -0.0021043098 -0.0022321276 0.0047133807 -389.38648 0 Loop time of 0.464255 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 = -389.385144505 -389.386483551 -389.386483551 Force two-norm initial, final = 0.392025 6.88502e-06 Force max component initial, final = 0.261998 5.69993e-06 Final line search alpha, max atom move = 1 5.69993e-06 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37406 | 0.37406 | 0.37406 | 0.0 | 80.57 Neigh | 0.024971 | 0.024971 | 0.024971 | 0.0 | 5.38 Comm | 0.016353 | 0.016353 | 0.016353 | 0.0 | 3.52 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.14 Other | | 0.04808 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 1023245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023245 -389.36907 -389.36907 56.229267 47.877279 -26.527672 147.33819 -389.36907 0 1023300 -389.3697 -389.3697 3.9988314 4.7847051 3.4218345 3.7899545 -389.3697 0 1023400 -389.36972 -389.36972 -0.72985103 -0.46882604 -1.0110651 -0.70966192 -389.36972 0 1023500 -389.36972 -389.36972 -0.28828274 -0.13904003 -0.038074347 -0.68773383 -389.36972 0 1023600 -389.36972 -389.36972 -0.076184581 1.1119989 0.20901782 -1.5495704 -389.36972 0 1023700 -389.36972 -389.36972 -0.19774769 -0.21028488 -0.12356771 -0.25939046 -389.36972 0 1023800 -389.36972 -389.36972 0.00034010447 0.00039037428 0.00011372033 0.0005162188 -389.36972 0 1023877 -389.36972 -389.36972 1.698946e-07 -1.0866258e-06 -7.3142648e-07 2.3277361e-06 -389.36972 0 Loop time of 0.532649 on 1 procs for 632 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 = -389.369066211 -389.36972129 -389.36972129 Force two-norm initial, final = 0.203549 2.19023e-08 Force max component initial, final = 0.17822 5.09321e-09 Final line search alpha, max atom move = 1 5.09321e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42509 | 0.42509 | 0.42509 | 0.0 | 79.81 Neigh | 0.011627 | 0.011627 | 0.011627 | 0.0 | 2.18 Comm | 0.026567 | 0.026567 | 0.026567 | 0.0 | 4.99 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.11 Other | | 0.06868 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 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 : 1023877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023877 -389.37224 -389.37224 -117.93228 -57.078915 -96.866865 -199.85107 -389.37224 0 1023900 -389.37276 -389.37276 57.111685 77.05209 90.248678 4.0342867 -389.37276 0 1024000 -389.37285 -389.37285 0.074407783 0.32860241 -0.18829591 0.08291684 -389.37285 0 1024100 -389.37285 -389.37285 -0.14349609 -0.3195366 0.069324655 -0.18027632 -389.37285 0 1024200 -389.37285 -389.37285 8.406699e-05 0.0022857191 -0.004571652 0.0025381339 -389.37285 0 1024216 -389.37285 -389.37285 -5.0317205e-05 0.0039071667 -0.0018733423 -0.002184776 -389.37285 0 Loop time of 0.247607 on 1 procs for 339 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 = -389.372235586 -389.372850332 -389.372850332 Force two-norm initial, final = 0.283053 5.90868e-06 Force max component initial, final = 0.241772 4.72546e-06 Final line search alpha, max atom move = 1 4.72546e-06 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18909 | 0.18909 | 0.18909 | 0.0 | 76.37 Neigh | 0.023983 | 0.023983 | 0.023983 | 0.0 | 9.69 Comm | 0.0092964 | 0.0092964 | 0.0092964 | 0.0 | 3.75 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.03 Modify | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.12 Other | | 0.02486 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14502 Ave neighs/atom = 125.017 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 : 1024216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024216 -389.35783 -389.35783 22.442993 34.068208 -104.52377 137.78454 -389.35783 0 1024300 -389.35829 -389.35829 1.4072543 1.4056651 1.3791012 1.4369967 -389.35829 0 1024400 -389.35829 -389.35829 -0.23333563 -0.48637201 0.05616267 -0.26979753 -389.35829 0 1024500 -389.35829 -389.35829 -0.021007687 0.038078712 -0.047920014 -0.053181759 -389.35829 0 1024600 -389.35829 -389.35829 0.016656738 0.015572522 0.020193065 0.014204627 -389.35829 0 1024700 -389.35829 -389.35829 7.0837472e-05 0.00020494799 7.6044743e-05 -6.8480317e-05 -389.35829 0 1024728 -389.35829 -389.35829 1.634951e-05 2.4833223e-05 -4.1222541e-05 6.5437847e-05 -389.35829 0 Loop time of 0.478672 on 1 procs for 512 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.357828782 -389.358290762 -389.358290762 Force two-norm initial, final = 0.220978 1.26905e-07 Force max component initial, final = 0.166649 7.91344e-08 Final line search alpha, max atom move = 1 7.91344e-08 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37925 | 0.37925 | 0.37925 | 0.0 | 79.23 Neigh | 0.016416 | 0.016416 | 0.016416 | 0.0 | 3.43 Comm | 0.012932 | 0.012932 | 0.012932 | 0.0 | 2.70 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.11 Other | | 0.06946 | | | 14.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024728 -389.34579 -389.34579 67.952383 131.90251 -93.414671 165.36931 -389.34579 0 1024800 -389.34634 -389.34634 4.5195232 4.4414329 7.0401722 2.0769645 -389.34634 0 1024900 -389.34636 -389.34636 -0.40153366 -0.37643962 -0.31242308 -0.51573828 -389.34636 0 1025000 -389.34636 -389.34636 0.23871434 0.36927366 0.048038031 0.29883134 -389.34636 0 1025100 -389.34636 -389.34636 -0.020526453 -0.027817107 -0.013031295 -0.020730957 -389.34636 0 1025200 -389.34636 -389.34636 0.00015225158 0.00014521892 0.00012017961 0.0001913562 -389.34636 0 1025286 -389.34636 -389.34636 1.1400805e-07 1.4905588e-08 -5.3351427e-07 8.6063284e-07 -389.34636 0 Loop time of 0.634032 on 1 procs for 558 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 = -389.345789672 -389.346356618 -389.346356618 Force two-norm initial, final = 0.2861 1.67896e-09 Force max component initial, final = 0.200029 1.04092e-09 Final line search alpha, max atom move = 1 1.04092e-09 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49854 | 0.49854 | 0.49854 | 0.0 | 78.63 Neigh | 0.040178 | 0.040178 | 0.040178 | 0.0 | 6.34 Comm | 0.027852 | 0.027852 | 0.027852 | 0.0 | 4.39 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.08 Other | | 0.06683 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14443 ave 14443 max 14443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14443 Ave neighs/atom = 124.509 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 : 1025286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025286 -389.33918 -389.33918 127.57928 255.87389 -70.971742 197.8357 -389.33918 0 1025300 -389.33971 -389.33971 0.43617136 9.8411287 -6.7577418 -1.7748728 -389.33971 0 1025400 -389.33993 -389.33993 0.62922353 2.7925016 -1.5429518 0.63812079 -389.33993 0 1025500 -389.33993 -389.33993 -0.066363645 -0.07318293 -0.059721903 -0.066186103 -389.33993 0 1025523 -389.33993 -389.33993 0.0063671401 0.016274564 -0.0013854074 0.0042122638 -389.33993 0 Loop time of 0.171529 on 1 procs for 237 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 = -389.339175278 -389.339927197 -389.339927197 Force two-norm initial, final = 0.405482 4.13184e-05 Force max component initial, final = 0.309553 1.96881e-05 Final line search alpha, max atom move = 1 1.96881e-05 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13017 | 0.13017 | 0.13017 | 0.0 | 75.89 Neigh | 0.017792 | 0.017792 | 0.017792 | 0.0 | 10.37 Comm | 0.0064433 | 0.0064433 | 0.0064433 | 0.0 | 3.76 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.04 Modify | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.12 Other | | 0.01685 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 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 : 1025523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025523 -389.33967 -389.33967 132.88937 251.19716 -48.393007 195.86395 -389.33967 0 1025600 -389.34026 -389.34026 6.794695 2.1380984 12.927241 5.3187454 -389.34026 0 1025700 -389.34031 -389.34031 -7.2096238 -8.145599 -6.9861312 -6.4971412 -389.34031 0 1025800 -389.34031 -389.34031 0.0045645998 -0.0017114372 0.0079845116 0.007420725 -389.34031 0 1025900 -389.34031 -389.34031 6.3596782e-05 7.2768301e-05 5.6340646e-05 6.1681399e-05 -389.34031 0 1025909 -389.34031 -389.34031 -1.9687981e-06 3.9103106e-05 9.6331239e-07 -4.5972812e-05 -389.34031 0 Loop time of 0.355263 on 1 procs for 386 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 = -389.339670079 -389.340309771 -389.340309771 Force two-norm initial, final = 0.393257 1.06969e-07 Force max component initial, final = 0.303975 5.56301e-08 Final line search alpha, max atom move = 1 5.56301e-08 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29319 | 0.29319 | 0.29319 | 0.0 | 82.53 Neigh | 0.016399 | 0.016399 | 0.016399 | 0.0 | 4.62 Comm | 0.018604 | 0.018604 | 0.018604 | 0.0 | 5.24 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.03 Modify | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.09 Other | | 0.02663 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 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 : 1025909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025909 -389.34215 -389.34215 48.612324 32.541926 -29.158576 142.45362 -389.34215 0 1026000 -389.3424 -389.3424 -0.14851356 0.46168038 -0.7661585 -0.14106257 -389.3424 0 1026100 -389.3424 -389.3424 -0.36906605 -0.41172112 -0.38840374 -0.30707327 -389.3424 0 1026200 -389.3424 -389.3424 -0.50784195 -0.39627479 -0.61919756 -0.5080535 -389.3424 0 1026300 -389.3424 -389.3424 -0.072417009 -0.17969547 0.018967599 -0.056523157 -389.3424 0 1026400 -389.3424 -389.3424 -0.032229636 -0.039790232 -0.0048270914 -0.052071584 -389.3424 0 1026500 -389.3424 -389.3424 -0.099247338 -0.023481855 -0.19614061 -0.078119553 -389.3424 0 1026600 -389.3424 -389.3424 -0.038685133 -0.044910424 -0.0015580483 -0.069586927 -389.3424 0 1026649 -389.3424 -389.3424 0.021745972 0.027056866 0.017135369 0.021045682 -389.3424 0 Loop time of 0.498896 on 1 procs for 740 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 = -389.34214757 -389.342397145 -389.342397145 Force two-norm initial, final = 0.181804 4.74724e-05 Force max component initial, final = 0.172431 3.27564e-05 Final line search alpha, max atom move = 1 3.27564e-05 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41565 | 0.41565 | 0.41565 | 0.0 | 83.31 Neigh | 0.0093374 | 0.0093374 | 0.0093374 | 0.0 | 1.87 Comm | 0.017232 | 0.017232 | 0.017232 | 0.0 | 3.45 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.03 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.17 Other | | 0.05572 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 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 : 1026649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026649 -389.34244 -389.34244 58.44962 22.748753 -6.5793257 159.17943 -389.34244 0 1026700 -389.34268 -389.34268 -0.75761154 4.3019644 3.3567461 -9.9315451 -389.34268 0 1026800 -389.34274 -389.34274 1.5065263 1.8680913 0.51877366 2.1327138 -389.34274 0 1026900 -389.34274 -389.34274 0.83007627 1.3865587 1.7463963 -0.64272623 -389.34274 0 1027000 -389.34274 -389.34274 0.49975871 0.71021118 0.4769715 0.31209344 -389.34274 0 1027100 -389.34274 -389.34274 0.019476064 0.0044713836 -0.027064832 0.08102164 -389.34274 0 1027179 -389.34274 -389.34274 -0.0073302916 -0.0075821427 -0.0085329074 -0.0058758248 -389.34274 0 Loop time of 0.389222 on 1 procs for 530 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 = -389.342435488 -389.342739955 -389.342739955 Force two-norm initial, final = 0.195783 1.58597e-05 Force max component initial, final = 0.192705 1.03334e-05 Final line search alpha, max atom move = 1 1.03334e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31313 | 0.31313 | 0.31313 | 0.0 | 80.45 Neigh | 0.019905 | 0.019905 | 0.019905 | 0.0 | 5.11 Comm | 0.013749 | 0.013749 | 0.013749 | 0.0 | 3.53 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.14 Other | | 0.04179 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14459 Ave neighs/atom = 124.647 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 : 1027179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027179 -389.34139 -389.34139 80.684551 42.598466 18.365081 181.09011 -389.34139 0 1027200 -389.3416 -389.3416 11.070096 9.6594769 9.6957201 13.85509 -389.3416 0 1027300 -389.34176 -389.34176 1.7134495 4.9899299 1.7347171 -1.5842986 -389.34176 0 1027400 -389.34177 -389.34177 2.1811362 1.0862381 3.5445421 1.9126285 -389.34177 0 1027500 -389.34177 -389.34177 1.2856862 0.6689281 1.9493345 1.2387961 -389.34177 0 1027600 -389.34178 -389.34178 0.051236392 0.014455491 0.2307727 -0.091519009 -389.34178 0 1027700 -389.34178 -389.34178 0.031342139 0.029595987 0.036252982 0.028177447 -389.34178 0 1027800 -389.34178 -389.34178 0.017162488 -0.015774186 0.060102069 0.00715958 -389.34178 0 1027900 -389.34178 -389.34178 -0.043247883 -0.041374854 -0.040842699 -0.047526096 -389.34178 0 1027957 -389.34178 -389.34178 0.00060299848 0.00063375352 0.00063021317 0.00054502874 -389.34178 0 Loop time of 0.64561 on 1 procs for 778 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 = -389.341387466 -389.341779942 -389.341779942 Force two-norm initial, final = 0.227235 1.28734e-06 Force max component initial, final = 0.219271 7.6762e-07 Final line search alpha, max atom move = 1 7.6762e-07 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51986 | 0.51986 | 0.51986 | 0.0 | 80.52 Neigh | 0.030177 | 0.030177 | 0.030177 | 0.0 | 4.67 Comm | 0.0196 | 0.0196 | 0.0196 | 0.0 | 3.04 Output | 0.015829 | 0.015829 | 0.015829 | 0.0 | 2.45 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.12 Other | | 0.05938 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 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 : 1027957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027957 -389.34065 -389.34065 27.307497 -73.38661 43.783045 111.52606 -389.34065 0 1028000 -389.34076 -389.34076 -2.5011711 -1.6409329 -2.7042139 -3.1583665 -389.34076 0 1028100 -389.34077 -389.34077 0.93821178 1.2271595 0.89033272 0.69714311 -389.34077 0 1028200 -389.34077 -389.34077 -0.10673593 0.082336976 -0.21613134 -0.18641343 -389.34077 0 1028300 -389.34077 -389.34077 0.0023660402 0.0040007721 0.00044140475 0.0026559438 -389.34077 0 1028400 -389.34077 -389.34077 0.007189591 -0.0016298796 0.0067948289 0.016403824 -389.34077 0 1028413 -389.34077 -389.34077 -0.0001064832 -0.003911137 0.0030485447 0.00054314273 -389.34077 0 Loop time of 0.31089 on 1 procs for 456 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 = -389.340645571 -389.340772291 -389.340772291 Force two-norm initial, final = 0.171072 6.19596e-06 Force max component initial, final = 0.135073 4.73818e-06 Final line search alpha, max atom move = 1 4.73818e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2555 | 0.2555 | 0.2555 | 0.0 | 82.18 Neigh | 0.011625 | 0.011625 | 0.011625 | 0.0 | 3.74 Comm | 0.010589 | 0.010589 | 0.010589 | 0.0 | 3.41 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.03 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.14 Other | | 0.03264 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 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 : 1028413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028413 -389.34422 -389.34422 -73.634846 -236.09997 67.153197 -51.957761 -389.34422 0 1028500 -389.34448 -389.34448 0.19132513 0.51008424 -2.2830168 2.3469079 -389.34448 0 1028600 -389.34448 -389.34448 1.0073218 -0.048316891 1.6706492 1.3996332 -389.34448 0 1028700 -389.34448 -389.34448 0.471489 0.81554652 0.97290075 -0.37398028 -389.34448 0 1028800 -389.34448 -389.34448 0.25181826 0.081830161 0.92011 -0.24648539 -389.34448 0 1028900 -389.34448 -389.34448 0.1389899 0.27517046 -0.12485517 0.2666544 -389.34448 0 1029000 -389.34448 -389.34448 0.26529879 0.66874075 0.15487916 -0.027723538 -389.34448 0 1029100 -389.34448 -389.34448 0.25949432 0.33409271 0.27084611 0.17354415 -389.34448 0 1029200 -389.34448 -389.34448 -0.00070597336 0.0056268591 -0.0010642758 -0.0066805034 -389.34448 0 1029220 -389.34448 -389.34448 -0.0018878878 -0.009887027 0.013701458 -0.0094780945 -389.34448 0 Loop time of 0.534271 on 1 procs for 807 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 = -389.344216237 -389.344480485 -389.344480485 Force two-norm initial, final = 0.306397 2.35122e-05 Force max component initial, final = 0.285975 1.65897e-05 Final line search alpha, max atom move = 1 1.65897e-05 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4536 | 0.4536 | 0.4536 | 0.0 | 84.90 Neigh | 0.0057964 | 0.0057964 | 0.0057964 | 0.0 | 1.08 Comm | 0.017426 | 0.017426 | 0.017426 | 0.0 | 3.26 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.14 Other | | 0.05651 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14459 Ave neighs/atom = 124.647 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 : 1029220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029220 -389.35412 -389.35412 -78.11135 -179.67133 87.082482 -141.7452 -389.35412 0 1029300 -389.35459 -389.35459 -0.71890591 -0.012281551 -1.7024315 -0.44200472 -389.35459 0 1029400 -389.35461 -389.35461 -0.22007458 -0.20953044 -0.26524307 -0.18545025 -389.35461 0 1029500 -389.35461 -389.35461 -0.7478052 -1.3114758 -0.41225769 -0.51968207 -389.35461 0 1029600 -389.35461 -389.35461 0.028400059 0.25259219 -0.082460184 -0.084931832 -389.35461 0 1029700 -389.35461 -389.35461 0.019189254 -0.044081149 0.031692052 0.069956861 -389.35461 0 1029800 -389.35461 -389.35461 0.012470663 0.016207777 0.0066770066 0.014527204 -389.35461 0 1029900 -389.35461 -389.35461 0.0010305854 0.00088274228 0.0015579244 0.00065108937 -389.35461 0 1029930 -389.35461 -389.35461 2.3651477e-06 -2.3878099e-06 -5.6576353e-06 1.5140888e-05 -389.35461 0 Loop time of 0.440317 on 1 procs for 710 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 = -389.354121611 -389.354609526 -389.354609526 Force two-norm initial, final = 0.300194 7.19813e-08 Force max component initial, final = 0.217593 1.83375e-08 Final line search alpha, max atom move = 1 1.83375e-08 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35861 | 0.35861 | 0.35861 | 0.0 | 81.44 Neigh | 0.014948 | 0.014948 | 0.014948 | 0.0 | 3.39 Comm | 0.014649 | 0.014649 | 0.014649 | 0.0 | 3.33 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.03 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.15 Other | | 0.05135 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 1029930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029930 -389.36809 -389.36809 -56.97971 -80.78719 92.267078 -182.41902 -389.36809 0 1030000 -389.3687 -389.3687 -1.496339 -6.4436687 -0.76557856 2.7202302 -389.3687 0 1030100 -389.36871 -389.36871 -1.0034962 -0.62388201 -1.3734012 -1.0132053 -389.36871 0 1030200 -389.36871 -389.36871 -1.8459729 -1.722361 -2.0382905 -1.7772672 -389.36871 0 1030300 -389.36871 -389.36871 -0.48794513 0.326364 1.6581519 -3.4483513 -389.36871 0 1030400 -389.36872 -389.36872 0.39690308 0.56009648 0.4212266 0.20938618 -389.36872 0 1030500 -389.36872 -389.36872 0.13087624 -0.17680188 0.27646925 0.29296135 -389.36872 0 1030600 -389.36872 -389.36872 0.16923459 0.15331901 0.15203627 0.20234849 -389.36872 0 1030700 -389.36872 -389.36872 -0.00038187983 -0.0018480333 -0.00043902934 0.0011414231 -389.36872 0 1030800 -389.36872 -389.36872 -1.5499393e-06 -8.8719637e-05 2.1863376e-05 6.2206443e-05 -389.36872 0 1030900 -389.36872 -389.36872 -1.4132746e-07 -8.6161841e-07 1.3125166e-06 -8.7488061e-07 -389.36872 0 1031000 -389.36872 -389.36872 -4.8804914e-10 -2.0970428e-09 1.8788771e-09 -1.2459817e-09 -389.36872 0 1031016 -389.36872 -389.36872 -1.7024094e-09 -2.170304e-09 -1.2810031e-09 -1.655921e-09 -389.36872 0 Loop time of 0.732089 on 1 procs for 1086 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 = -389.368091122 -389.368715521 -389.368715521 Force two-norm initial, final = 0.270517 4.33913e-12 Force max component initial, final = 0.220877 2.62746e-12 Final line search alpha, max atom move = 1 2.62746e-12 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61252 | 0.61252 | 0.61252 | 0.0 | 83.67 Neigh | 0.016672 | 0.016672 | 0.016672 | 0.0 | 2.28 Comm | 0.024123 | 0.024123 | 0.024123 | 0.0 | 3.30 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.03 Modify | 0.0010674 | 0.0010674 | 0.0010674 | 0.0 | 0.15 Other | | 0.0775 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 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 : 1031016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031016 -389.38307 -389.38307 -59.661977 -36.97867 63.694945 -205.70221 -389.38307 0 1031100 -389.38388 -389.38388 -20.543106 -4.1681064 -15.115481 -42.345733 -389.38388 0 1031200 -389.38389 -389.38389 0.10987769 0.77326793 0.051052115 -0.49468698 -389.38389 0 1031300 -389.38389 -389.38389 -0.19791641 -0.21831922 -0.17885654 -0.19657348 -389.38389 0 1031400 -389.38389 -389.38389 -4.4464488e-07 1.5959384e-05 -9.2395469e-06 -8.0537721e-06 -389.38389 0 1031500 -389.38389 -389.38389 -2.7989331e-06 -2.5987669e-06 -2.939951e-06 -2.8580815e-06 -389.38389 0 1031594 -389.38389 -389.38389 1.981314e-08 5.0831071e-08 -1.6535232e-08 2.5143582e-08 -389.38389 0 Loop time of 0.430044 on 1 procs for 578 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 = -389.383066917 -389.383894 -389.383894 Force two-norm initial, final = 0.269984 7.70781e-11 Force max component initial, final = 0.249022 6.15185e-11 Final line search alpha, max atom move = 1 6.15185e-11 Iterations, force evaluations = 578 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34715 | 0.34715 | 0.34715 | 0.0 | 80.72 Neigh | 0.024315 | 0.024315 | 0.024315 | 0.0 | 5.65 Comm | 0.014644 | 0.014644 | 0.014644 | 0.0 | 3.41 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.13 Other | | 0.04325 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 1031594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031594 -389.39806 -389.39806 -161.17573 -176.68146 -30.417396 -276.42833 -389.39806 0 1031600 -389.39889 -389.39889 78.387804 86.914661 65.856806 82.391945 -389.39889 0 1031700 -389.39978 -389.39978 -7.7356129 -26.726463 -4.6870534 8.2066774 -389.39978 0 1031800 -389.3998 -389.3998 0.80980137 0.39067361 0.9901925 1.048538 -389.3998 0 1031900 -389.3998 -389.3998 0.32697039 0.14940267 -0.14159659 0.97310508 -389.3998 0 1032000 -389.3998 -389.3998 0.15233716 0.19825022 0.17222097 0.086540311 -389.3998 0 1032100 -389.3998 -389.3998 0.049909812 0.002569701 0.1242669 0.022892836 -389.3998 0 1032200 -389.3998 -389.3998 -0.053966513 -0.1365079 -0.0096683556 -0.015723285 -389.3998 0 1032300 -389.3998 -389.3998 0.00075873775 0.00096391829 -0.00076813882 0.0020804338 -389.3998 0 1032349 -389.3998 -389.3998 2.6896564e-05 0.001037646 -0.0025099798 0.0015530235 -389.3998 0 Loop time of 0.502475 on 1 procs for 755 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 = -389.398059011 -389.399799763 -389.399799763 Force two-norm initial, final = 0.406847 3.93932e-06 Force max component initial, final = 0.334569 3.03603e-06 Final line search alpha, max atom move = 1 3.03603e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40941 | 0.40941 | 0.40941 | 0.0 | 81.48 Neigh | 0.024209 | 0.024209 | 0.024209 | 0.0 | 4.82 Comm | 0.017146 | 0.017146 | 0.017146 | 0.0 | 3.41 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.14 Other | | 0.05088 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 1032349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032349 -389.41686 -389.41686 -219.25971 -260.02561 -86.002181 -311.75135 -389.41686 0 1032400 -389.41891 -389.41891 -19.114555 -29.071298 -15.804827 -12.46754 -389.41891 0 1032500 -389.4192 -389.4192 7.9718687 5.1914746 10.316161 8.4079706 -389.4192 0 1032600 -389.4192 -389.4192 -1.3648249 -2.9269224 -0.930783 -0.23676936 -389.4192 0 1032700 -389.4192 -389.4192 -0.0078253802 -0.011356404 -0.0061759108 -0.0059438258 -389.4192 0 1032800 -389.4192 -389.4192 0.0002478941 -0.0004344551 0.0011239123 5.4225073e-05 -389.4192 0 1032900 -389.4192 -389.4192 0.00011948313 0.00032171431 -0.00012891955 0.00016565464 -389.4192 0 1033000 -389.4192 -389.4192 -1.7845406e-05 -1.656508e-05 -2.0323366e-05 -1.6647772e-05 -389.4192 0 1033100 -389.4192 -389.4192 1.1635431e-07 2.0657913e-07 2.3084162e-07 -8.835782e-08 -389.4192 0 1033200 -389.4192 -389.4192 -7.5962323e-09 -1.5345006e-08 -7.8756324e-09 4.3194209e-10 -389.4192 0 1033216 -389.4192 -389.4192 -7.1649027e-09 -1.5393761e-09 -4.7308195e-09 -1.5224513e-08 -389.4192 0 Loop time of 0.599459 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 = -389.416863697 -389.419201465 -389.419201465 Force two-norm initial, final = 0.51155 2.28189e-11 Force max component initial, final = 0.377161 1.84204e-11 Final line search alpha, max atom move = 1 1.84204e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48307 | 0.48307 | 0.48307 | 0.0 | 80.58 Neigh | 0.035453 | 0.035453 | 0.035453 | 0.0 | 5.91 Comm | 0.020531 | 0.020531 | 0.020531 | 0.0 | 3.42 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.13 Other | | 0.05947 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 1033216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033216 -389.43774 -389.43774 -181.11819 -191.24642 -70.141577 -281.96658 -389.43774 0 1033300 -389.43974 -389.43974 -8.7241192 -45.317868 23.871277 -4.7257667 -389.43974 0 1033400 -389.43979 -389.43979 -1.1795516 -0.60677538 -0.48122058 -2.4506589 -389.43979 0 1033500 -389.43979 -389.43979 -1.8892576 -0.74855244 -2.3044268 -2.6147936 -389.43979 0 1033600 -389.43979 -389.43979 0.022841466 -0.010373044 0.041014231 0.037883211 -389.43979 0 1033700 -389.43979 -389.43979 -0.69201104 -0.24189396 -1.1262914 -0.70784776 -389.43979 0 1033800 -389.43979 -389.43979 -0.22994458 -0.34950852 -0.14497871 -0.19534651 -389.43979 0 1033900 -389.43979 -389.43979 -0.0071534821 0.036369363 0.023828666 -0.081658474 -389.43979 0 1034000 -389.43979 -389.43979 -3.9281919e-05 -0.00022308928 0.00024523463 -0.0001399911 -389.43979 0 1034002 -389.43979 -389.43979 0.0028918707 0.0031315951 0.0028737883 0.0026702288 -389.43979 0 Loop time of 0.501031 on 1 procs for 786 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 = -389.437738316 -389.439792257 -389.439792257 Force two-norm initial, final = 0.430466 6.09157e-06 Force max component initial, final = 0.340954 3.78492e-06 Final line search alpha, max atom move = 1 3.78492e-06 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41894 | 0.41894 | 0.41894 | 0.0 | 83.62 Neigh | 0.012559 | 0.012559 | 0.012559 | 0.0 | 2.51 Comm | 0.016729 | 0.016729 | 0.016729 | 0.0 | 3.34 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.14 Other | | 0.05196 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 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 : 1034002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034002 -389.45761 -389.45761 -215.49415 -161.64453 -48.791483 -436.04642 -389.45761 0 1034100 -389.46225 -389.46225 -81.888038 -141.3693 -111.44058 7.1457713 -389.46225 0 1034200 -389.46241 -389.46241 0.0089776823 -0.31405225 -0.31442456 0.65540985 -389.46241 0 1034300 -389.46242 -389.46242 0.027603295 0.031660908 -0.10232877 0.15347775 -389.46242 0 1034400 -389.46242 -389.46242 -0.29623071 -0.40341576 -0.18576971 -0.29950665 -389.46242 0 1034425 -389.46242 -389.46242 0.010558957 0.011297722 0.010413696 0.0099654529 -389.46242 0 Loop time of 0.2867 on 1 procs for 423 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 = -389.457613117 -389.462418014 -389.462418014 Force two-norm initial, final = 0.573366 4.28696e-05 Force max component initial, final = 0.52702 1.36405e-05 Final line search alpha, max atom move = 1 1.36405e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20908 | 0.20908 | 0.20908 | 0.0 | 72.93 Neigh | 0.041384 | 0.041384 | 0.041384 | 0.0 | 14.43 Comm | 0.010886 | 0.010886 | 0.010886 | 0.0 | 3.80 Output | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.02 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.11 Other | | 0.02497 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14545 ave 14545 max 14545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14545 Ave neighs/atom = 125.388 Neighbor list builds = 127 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 : 1034425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034425 -389.48364 -389.48364 -216.20714 -119.4759 -29.863641 -499.28187 -389.48364 0 1034500 -389.48732 -389.48732 -2.9989134 17.524098 -34.367356 7.8465178 -389.48732 0 1034600 -389.48766 -389.48766 3.051057 3.7821439 4.0435089 1.3275181 -389.48766 0 1034700 -389.48767 -389.48767 0.039398737 0.085505498 0.14988694 -0.11719623 -389.48767 0 1034800 -389.48767 -389.48767 0.027690315 0.039994889 0.017608709 0.025467345 -389.48767 0 1034900 -389.48767 -389.48767 0.0013778735 0.0013158008 0.0018852227 0.00093259691 -389.48767 0 1035000 -389.48767 -389.48767 3.6626507e-06 2.6854602e-06 5.7394353e-06 2.5630567e-06 -389.48767 0 1035002 -389.48767 -389.48767 9.7869556e-07 8.6982492e-06 -1.3800458e-05 8.0382959e-06 -389.48767 0 Loop time of 0.374559 on 1 procs for 577 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 = -389.483638856 -389.487669315 -389.487669315 Force two-norm initial, final = 0.628376 2.29566e-08 Force max component initial, final = 0.602955 1.66504e-08 Final line search alpha, max atom move = 1 1.66504e-08 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28958 | 0.28958 | 0.28958 | 0.0 | 77.31 Neigh | 0.0363 | 0.0363 | 0.0363 | 0.0 | 9.69 Comm | 0.013469 | 0.013469 | 0.013469 | 0.0 | 3.60 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.12 Other | | 0.03464 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 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 : 1035002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035002 -389.50468 -389.50468 -134.0856 -62.974642 -9.3577348 -329.92443 -389.50468 0 1035100 -389.50593 -389.50593 -9.5560002 -37.432305 20.889716 -12.125411 -389.50593 0 1035200 -389.50598 -389.50598 -1.2954054 -1.3320764 -1.0936094 -1.4605303 -389.50598 0 1035300 -389.50598 -389.50598 -0.58163165 0.30871284 -0.69321892 -1.3603889 -389.50598 0 1035400 -389.50598 -389.50598 0.35010833 -0.33637743 1.3126845 0.074017901 -389.50598 0 1035470 -389.50598 -389.50598 -0.052830278 -0.041430826 -0.043251772 -0.073808235 -389.50598 0 Loop time of 0.289815 on 1 procs for 468 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 = -389.504681356 -389.505982154 -389.505982154 Force two-norm initial, final = 0.4103 0.00012162 Force max component initial, final = 0.398193 8.91076e-05 Final line search alpha, max atom move = 1 8.91076e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23717 | 0.23717 | 0.23717 | 0.0 | 81.83 Neigh | 0.014493 | 0.014493 | 0.014493 | 0.0 | 5.00 Comm | 0.0096157 | 0.0096157 | 0.0096157 | 0.0 | 3.32 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.13 Other | | 0.02811 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 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 : 1035470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035470 -389.51098 -389.51098 -55.352081 -29.010404 11.380363 -148.4262 -389.51098 0 1035500 -389.51113 -389.51113 -2.2066271 -11.470762 0.8817413 3.9691392 -389.51113 0 1035600 -389.51117 -389.51117 -1.0491985 -0.065757011 -1.721315 -1.3605235 -389.51117 0 1035700 -389.51117 -389.51117 -0.13626329 -0.39468796 0.01135619 -0.02545809 -389.51117 0 1035800 -389.51117 -389.51117 -0.14558023 -0.1946602 0.035938927 -0.27801943 -389.51117 0 1035900 -389.51117 -389.51117 0.15261207 0.13674637 0.18925837 0.13183146 -389.51117 0 1036000 -389.51117 -389.51117 3.4118311e-05 0.00073824543 -0.00031483224 -0.00032105825 -389.51117 0 1036100 -389.51117 -389.51117 4.0164281e-06 4.733948e-06 2.2691265e-07 7.0884237e-06 -389.51117 0 1036115 -389.51117 -389.51117 -1.1225037e-06 -2.9190867e-06 2.3178599e-06 -2.7662841e-06 -389.51117 0 Loop time of 0.389138 on 1 procs for 645 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 = -389.510984915 -389.511172477 -389.511172477 Force two-norm initial, final = 0.184162 6.20125e-09 Force max component initial, final = 0.179087 3.52159e-09 Final line search alpha, max atom move = 1 3.52159e-09 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3271 | 0.3271 | 0.3271 | 0.0 | 84.06 Neigh | 0.0098219 | 0.0098219 | 0.0098219 | 0.0 | 2.52 Comm | 0.012735 | 0.012735 | 0.012735 | 0.0 | 3.27 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.03 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.14 Other | | 0.03885 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 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 : 1036115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036115 -389.50171 -389.50171 -7.7181704 -32.18703 3.7281811 5.3043377 -389.50171 0 1036200 -389.50175 -389.50175 0.041882058 0.029189643 0.046237937 0.050218594 -389.50175 0 1036300 -389.50175 -389.50175 0.0072143727 0.010188017 0.0084077929 0.0030473078 -389.50175 0 1036326 -389.50175 -389.50175 0.0011351502 0.0011803567 0.0019150601 0.00031003377 -389.50175 0 Loop time of 0.126007 on 1 procs for 211 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 = -389.501709136 -389.501753581 -389.501753581 Force two-norm initial, final = 0.0458703 8.32479e-06 Force max component initial, final = 0.038832 2.31038e-06 Final line search alpha, max atom move = 1 2.31038e-06 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10649 | 0.10649 | 0.10649 | 0.0 | 84.51 Neigh | 0.0024083 | 0.0024083 | 0.0024083 | 0.0 | 1.91 Comm | 0.0041587 | 0.0041587 | 0.0041587 | 0.0 | 3.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.03 Modify | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.12 Other | | 0.01276 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14615 ave 14615 max 14615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14615 Ave neighs/atom = 125.991 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 : 1036326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036326 -389.4806 -389.4806 -2.5923623 -70.740315 -52.041464 115.00469 -389.4806 0 1036400 -389.48091 -389.48091 -0.79913521 -0.98294161 -1.6649252 0.2504612 -389.48091 0 1036500 -389.48091 -389.48091 0.045094497 -0.011980037 0.11006925 0.037194281 -389.48091 0 1036600 -389.48091 -389.48091 0.004235035 0.0017876915 0.0024651922 0.0084522212 -389.48091 0 1036700 -389.48091 -389.48091 0.00044156527 -0.0027008033 0.0014993282 0.002526171 -389.48091 0 1036800 -389.48091 -389.48091 0.0001345582 0.00015649346 0.00015595891 9.1222227e-05 -389.48091 0 1036817 -389.48091 -389.48091 -4.6184081e-06 -5.9143013e-06 -5.3005536e-06 -2.6403693e-06 -389.48091 0 Loop time of 0.308785 on 1 procs for 491 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 = -389.480595275 -389.480913649 -389.480913649 Force two-norm initial, final = 0.181232 1.60893e-08 Force max component initial, final = 0.138747 7.13642e-09 Final line search alpha, max atom move = 1 7.13642e-09 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25971 | 0.25971 | 0.25971 | 0.0 | 84.11 Neigh | 0.0064678 | 0.0064678 | 0.0064678 | 0.0 | 2.09 Comm | 0.010154 | 0.010154 | 0.010154 | 0.0 | 3.29 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.03 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.13 Other | | 0.03195 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14619 ave 14619 max 14619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14619 Ave neighs/atom = 126.026 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 : 1036817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036817 -389.45277 -389.45277 38.530571 -40.034814 -63.699012 219.32554 -389.45277 0 1036900 -389.45362 -389.45362 -2.8960822 -0.95960098 -7.7800477 0.051402021 -389.45362 0 1037000 -389.45364 -389.45364 0.2379199 0.28608216 0.021213855 0.40646368 -389.45364 0 1037100 -389.45364 -389.45364 -0.017550992 -0.0039271605 -0.020054645 -0.02867117 -389.45364 0 1037151 -389.45364 -389.45364 -0.0022520617 0.0051407986 -0.015635853 0.0037388694 -389.45364 0 Loop time of 0.206957 on 1 procs for 334 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 = -389.452774229 -389.453638401 -389.453638401 Force two-norm initial, final = 0.289633 2.42593e-05 Force max component initial, final = 0.264615 1.88698e-05 Final line search alpha, max atom move = 1 1.88698e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16342 | 0.16342 | 0.16342 | 0.0 | 78.96 Neigh | 0.016424 | 0.016424 | 0.016424 | 0.0 | 7.94 Comm | 0.0073502 | 0.0073502 | 0.0073502 | 0.0 | 3.55 Output | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.02 Modify | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.13 Other | | 0.01945 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14617 ave 14617 max 14617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14617 Ave neighs/atom = 126.009 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037151 -389.42331 -389.42331 111.89833 56.812035 -35.79199 314.67495 -389.42331 0 1037200 -389.42479 -389.42479 -30.134906 -31.427913 -13.126695 -45.850112 -389.42479 0 1037300 -389.42497 -389.42497 -0.25263703 -0.3468495 0.019175873 -0.43023747 -389.42497 0 1037400 -389.42497 -389.42497 -0.96155316 -0.46873642 -1.9892445 -0.42667852 -389.42497 0 1037500 -389.42497 -389.42497 -0.09070969 -0.20930367 -0.21368614 0.15086074 -389.42497 0 1037600 -389.42497 -389.42497 0.0082136261 0.0089148587 -0.066030942 0.081756962 -389.42497 0 1037700 -389.42497 -389.42497 0.013792164 0.053421806 -0.0027663293 -0.0092789848 -389.42497 0 1037800 -389.42497 -389.42497 -0.00010475197 0.00010005385 -0.00014028482 -0.00027402495 -389.42497 0 1037900 -389.42497 -389.42497 1.6953061e-07 3.7558837e-07 -2.0660295e-09 1.3506948e-07 -389.42497 0 1037965 -389.42497 -389.42497 -1.5225803e-08 -9.2328865e-08 1.0527895e-07 -5.8627492e-08 -389.42497 0 Loop time of 0.502044 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 = -389.423309505 -389.424970179 -389.424970179 Force two-norm initial, final = 0.400699 1.88855e-10 Force max component initial, final = 0.379703 1.27097e-10 Final line search alpha, max atom move = 1 1.27097e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41052 | 0.41052 | 0.41052 | 0.0 | 81.77 Neigh | 0.02309 | 0.02309 | 0.02309 | 0.0 | 4.60 Comm | 0.017133 | 0.017133 | 0.017133 | 0.0 | 3.41 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.04 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.13 Other | | 0.05045 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14566 ave 14566 max 14566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14566 Ave neighs/atom = 125.569 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 : 1037965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037965 -389.39805 -389.39805 198.73015 191.60629 5.1812564 399.40291 -389.39805 0 1038000 -389.40041 -389.40041 -32.179653 -34.221213 -32.886158 -29.431587 -389.40041 0 1038100 -389.4007 -389.4007 -1.0306427 -0.9926114 -1.3140237 -0.78529294 -389.4007 0 1038200 -389.40071 -389.40071 -0.055865613 0.051938328 -0.060359372 -0.1591758 -389.40071 0 1038300 -389.40071 -389.40071 -0.0061862267 -0.0068040724 -0.0095717106 -0.0021828971 -389.40071 0 1038400 -389.40071 -389.40071 -0.00028783936 -0.0014757274 0.0018128435 -0.0012006342 -389.40071 0 1038483 -389.40071 -389.40071 0.00014945877 0.00013160824 0.0001886793 0.00012808879 -389.40071 0 Loop time of 0.355306 on 1 procs for 518 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 = -389.39804679 -389.400706739 -389.400706739 Force two-norm initial, final = 0.54724 3.18805e-07 Force max component initial, final = 0.482077 2.27907e-07 Final line search alpha, max atom move = 1 2.27907e-07 Iterations, force evaluations = 518 1035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27382 | 0.27382 | 0.27382 | 0.0 | 77.07 Neigh | 0.033847 | 0.033847 | 0.033847 | 0.0 | 9.53 Comm | 0.012919 | 0.012919 | 0.012919 | 0.0 | 3.64 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.12 Other | | 0.0342 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14559 ave 14559 max 14559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14559 Ave neighs/atom = 125.509 Neighbor list builds = 103 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 : 1038483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038483 -389.38263 -389.38263 244.75407 264.34357 26.92624 442.9924 -389.38263 0 1038500 -389.38469 -389.38469 -129.25485 -204.82424 -177.85142 -5.0888798 -389.38469 0 1038600 -389.38571 -389.38571 -1.0478394 -12.239475 1.7035394 7.3924177 -389.38571 0 1038700 -389.38577 -389.38577 -0.35588507 -1.0064598 -0.52680463 0.46560919 -389.38577 0 1038800 -389.38577 -389.38577 -0.057689055 -0.078024581 -0.092637641 -0.0024049441 -389.38577 0 1038900 -389.38577 -389.38577 -0.078881657 -0.080775263 -0.0815857 -0.074284009 -389.38577 0 1039000 -389.38577 -389.38577 -3.0610997e-05 -2.0167371e-05 -4.3628052e-05 -2.8037569e-05 -389.38577 0 1039003 -389.38577 -389.38577 3.3570094e-05 5.6307512e-05 -1.3467447e-06 4.5749513e-05 -389.38577 0 Loop time of 0.341451 on 1 procs for 520 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 = -389.382631375 -389.385769643 -389.385769643 Force two-norm initial, final = 0.634581 9.81815e-07 Force max component initial, final = 0.534946 2.07025e-07 Final line search alpha, max atom move = 1 2.07025e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26991 | 0.26991 | 0.26991 | 0.0 | 79.05 Neigh | 0.025738 | 0.025738 | 0.025738 | 0.0 | 7.54 Comm | 0.011987 | 0.011987 | 0.011987 | 0.0 | 3.51 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.13 Other | | 0.03328 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14478 ave 14478 max 14478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14478 Ave neighs/atom = 124.81 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 : 1039003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039003 -389.37584 -389.37584 180.58225 162.33402 -1.536169 380.9489 -389.37584 0 1039100 -389.37781 -389.37781 10.106793 18.031037 6.8250022 5.4643406 -389.37781 0 1039200 -389.37782 -389.37782 -1.113969 -1.6175445 -0.68466403 -1.0396984 -389.37782 0 1039300 -389.37782 -389.37782 0.16807641 0.0022645333 0.72603409 -0.22406941 -389.37782 0 1039400 -389.37782 -389.37782 -0.0084054807 -0.0078074908 -0.0097965173 -0.0076124339 -389.37782 0 1039500 -389.37782 -389.37782 -8.1321306e-05 -9.486071e-05 -0.00014749873 -1.6044771e-06 -389.37782 0 1039600 -389.37782 -389.37782 -1.1683722e-06 -1.1109369e-06 -2.9520773e-07 -2.0989721e-06 -389.37782 0 1039655 -389.37782 -389.37782 2.9330589e-09 1.0827283e-08 -3.1556632e-08 2.9528526e-08 -389.37782 0 Loop time of 0.409404 on 1 procs for 652 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 = -389.375837731 -389.37781958 -389.37781958 Force two-norm initial, final = 0.508313 7.55553e-11 Force max component initial, final = 0.46029 3.81552e-11 Final line search alpha, max atom move = 1 3.81552e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33529 | 0.33529 | 0.33529 | 0.0 | 81.90 Neigh | 0.018893 | 0.018893 | 0.018893 | 0.0 | 4.61 Comm | 0.013983 | 0.013983 | 0.013983 | 0.0 | 3.42 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.13 Other | | 0.04061 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 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 : 1039655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039655 -389.37288 -389.37288 186.05042 245.84073 -6.3492103 318.65975 -389.37288 0 1039700 -389.37408 -389.37408 -6.4630988 -10.325147 -2.8935152 -6.1706338 -389.37408 0 1039800 -389.37419 -389.37419 -1.3451266 1.0912948 -3.3240865 -1.802588 -389.37419 0 1039900 -389.37419 -389.37419 -0.44341206 -0.31644517 -0.72497839 -0.28881262 -389.37419 0 1040000 -389.37419 -389.37419 -0.26280553 -0.49782756 -0.17808114 -0.11250788 -389.37419 0 1040100 -389.37419 -389.37419 0.29153587 0.090802517 0.26295308 0.52085202 -389.37419 0 1040200 -389.37419 -389.37419 -0.00029428398 -0.00036216787 -0.0005587093 3.8025229e-05 -389.37419 0 1040211 -389.37419 -389.37419 7.720487e-05 -0.00028981083 0.00049736708 2.4058353e-05 -389.37419 0 Loop time of 0.36731 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 = -389.372881851 -389.374192994 -389.374192994 Force two-norm initial, final = 0.492891 8.71699e-07 Force max component initial, final = 0.385185 6.01576e-07 Final line search alpha, max atom move = 1 6.01576e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29475 | 0.29475 | 0.29475 | 0.0 | 80.25 Neigh | 0.022797 | 0.022797 | 0.022797 | 0.0 | 6.21 Comm | 0.012723 | 0.012723 | 0.012723 | 0.0 | 3.46 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.13 Other | | 0.03647 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14459 Ave neighs/atom = 124.647 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 : 1040211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040211 -389.37509 -389.37509 192.20855 317.44861 -6.0512649 265.22831 -389.37509 0 1040300 -389.37603 -389.37603 2.7922794 3.0344286 -0.44292915 5.7853388 -389.37603 0 1040400 -389.37605 -389.37605 0.10217861 0.30717155 0.11205832 -0.11269404 -389.37605 0 1040500 -389.37605 -389.37605 0.048533091 0.26479967 -0.013169275 -0.10603112 -389.37605 0 1040600 -389.37605 -389.37605 0.0013288605 -0.0048946159 0.0082398717 0.00064132583 -389.37605 0 1040700 -389.37605 -389.37605 0.0091619231 0.028275143 0.036865574 -0.037654948 -389.37605 0 1040800 -389.37605 -389.37605 0.00030090047 0.00090462618 0.00012595562 -0.00012788038 -389.37605 0 1040872 -389.37605 -389.37605 0.0010086704 0.0021037786 -0.00097923584 0.0019014684 -389.37605 0 Loop time of 0.423967 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 = -389.37508574 -389.376053366 -389.376053366 Force two-norm initial, final = 0.504883 3.79447e-06 Force max component initial, final = 0.383852 2.54385e-06 Final line search alpha, max atom move = 1 2.54385e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35899 | 0.35899 | 0.35899 | 0.0 | 84.67 Neigh | 0.0052431 | 0.0052431 | 0.0052431 | 0.0 | 1.24 Comm | 0.013997 | 0.013997 | 0.013997 | 0.0 | 3.30 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.03 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.14 Other | | 0.04503 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14459 Ave neighs/atom = 124.647 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 : 1040872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040872 -389.38029 -389.38029 108.47077 129.3558 -4.7460741 200.80259 -389.38029 0 1040900 -389.38062 -389.38062 44.236663 30.281567 53.896796 48.531625 -389.38062 0 1041000 -389.38072 -389.38072 0.20468176 0.048115229 -0.025300826 0.59123087 -389.38072 0 1041100 -389.38073 -389.38073 0.76593885 0.12733771 1.1096969 1.060782 -389.38073 0 1041200 -389.38073 -389.38073 0.19896499 0.27592352 0.16384573 0.15712573 -389.38073 0 1041300 -389.38073 -389.38073 0.049845732 0.024209954 0.061706918 0.063620325 -389.38073 0 1041400 -389.38073 -389.38073 0.063741127 0.079722701 0.067737274 0.043763407 -389.38073 0 1041500 -389.38073 -389.38073 0.021670408 0.0081405015 0.038203293 0.018667428 -389.38073 0 1041600 -389.38073 -389.38073 -0.0013781173 0.00044199427 0.00079428029 -0.0053706266 -389.38073 0 1041700 -389.38073 -389.38073 1.3597571e-05 2.6324058e-05 6.9838012e-05 -5.5369357e-05 -389.38073 0 1041800 -389.38073 -389.38073 2.3278152e-05 1.8224209e-05 2.5592685e-05 2.6017562e-05 -389.38073 0 1041801 -389.38073 -389.38073 -1.6660584e-06 -5.6181578e-06 -4.104468e-07 1.0304295e-06 -389.38073 0 Loop time of 0.582542 on 1 procs for 929 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 = -389.380292403 -389.380726367 -389.380726367 Force two-norm initial, final = 0.291629 1.32918e-08 Force max component initial, final = 0.242886 6.79642e-09 Final line search alpha, max atom move = 1 6.79642e-09 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47807 | 0.47807 | 0.47807 | 0.0 | 82.07 Neigh | 0.024267 | 0.024267 | 0.024267 | 0.0 | 4.17 Comm | 0.019962 | 0.019962 | 0.019962 | 0.0 | 3.43 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.03 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.13 Other | | 0.05928 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 69 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 : 1041801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041801 -389.38229 -389.38229 67.240864 19.31707 0.19906198 182.20646 -389.38229 0 1041900 -389.38259 -389.38259 -0.85679067 -1.124674 -1.0579782 -0.3877198 -389.38259 0 1042000 -389.3826 -389.3826 0.16175933 -0.12442229 0.30127894 0.30842133 -389.3826 0 1042100 -389.3826 -389.3826 0.0077949697 0.028183303 -0.0070282299 0.002229836 -389.3826 0 1042200 -389.3826 -389.3826 0.0022470194 0.002170347 0.0024566893 0.0021140218 -389.3826 0 1042284 -389.3826 -389.3826 5.5525761e-07 5.3898246e-07 6.1946538e-07 5.0732497e-07 -389.3826 0 Loop time of 0.308412 on 1 procs for 483 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.382294929 -389.382598502 -389.382598502 Force two-norm initial, final = 0.222998 1.24681e-09 Force max component initial, final = 0.220436 7.49639e-10 Final line search alpha, max atom move = 1 7.49639e-10 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24178 | 0.24178 | 0.24178 | 0.0 | 78.39 Neigh | 0.025398 | 0.025398 | 0.025398 | 0.0 | 8.23 Comm | 0.010926 | 0.010926 | 0.010926 | 0.0 | 3.54 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.13 Other | | 0.02986 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 1042284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042284 -389.38091 -389.38091 81.01225 30.400947 8.8428279 203.79297 -389.38091 0 1042300 -389.38113 -389.38113 62.967965 56.401462 48.543658 83.958775 -389.38113 0 1042400 -389.38129 -389.38129 0.062172741 -0.76841369 -0.15632686 1.1112588 -389.38129 0 1042500 -389.38129 -389.38129 0.68525854 0.43616409 0.71339109 0.90622046 -389.38129 0 1042600 -389.38129 -389.38129 0.75480705 0.41879448 0.7061746 1.1394521 -389.38129 0 1042700 -389.38129 -389.38129 -0.086099323 -0.10004699 -0.042509587 -0.11574139 -389.38129 0 1042800 -389.38129 -389.38129 -0.027391963 -0.032937356 -0.027797426 -0.021441106 -389.38129 0 1042829 -389.38129 -389.38129 0.0047465415 0.0049380432 0.0040033353 0.005298246 -389.38129 0 Loop time of 0.348471 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 = -389.380909626 -389.381292569 -389.381292569 Force two-norm initial, final = 0.250645 1.54873e-05 Force max component initial, final = 0.24659 6.40958e-06 Final line search alpha, max atom move = 1 6.40958e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2768 | 0.2768 | 0.2768 | 0.0 | 79.43 Neigh | 0.024208 | 0.024208 | 0.024208 | 0.0 | 6.95 Comm | 0.012386 | 0.012386 | 0.012386 | 0.0 | 3.55 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.13 Other | | 0.03453 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 1042829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042829 -389.37715 -389.37715 74.714229 3.1413966 17.643248 203.35804 -389.37715 0 1042900 -389.37749 -389.37749 8.7184115 9.2183182 9.426815 7.5101013 -389.37749 0 1043000 -389.37753 -389.37753 -0.3259156 -0.46352855 -0.26353509 -0.25068317 -389.37753 0 1043100 -389.37753 -389.37753 -0.30858729 -0.23279073 -0.50944222 -0.18352891 -389.37753 0 1043200 -389.37753 -389.37753 -0.084195594 -0.064595435 -0.11327388 -0.074717472 -389.37753 0 1043300 -389.37753 -389.37753 -0.0088239339 -0.030547295 -0.0024734787 0.006548972 -389.37753 0 1043400 -389.37753 -389.37753 -0.0013095448 -0.00061667718 -0.0011351171 -0.0021768403 -389.37753 0 1043500 -389.37753 -389.37753 -0.032142191 -0.038044211 -0.028042562 -0.030339799 -389.37753 0 1043600 -389.37753 -389.37753 -3.2784128e-05 1.1889615e-05 -9.126907e-05 -1.8972928e-05 -389.37753 0 1043625 -389.37753 -389.37753 1.5905913e-06 1.6505307e-06 1.8872639e-06 1.2339793e-06 -389.37753 0 Loop time of 0.464402 on 1 procs for 796 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 = -389.377153193 -389.377526 -389.377526 Force two-norm initial, final = 0.248047 1.2747e-08 Force max component initial, final = 0.246111 2.51057e-09 Final line search alpha, max atom move = 1 2.51057e-09 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37632 | 0.37632 | 0.37632 | 0.0 | 81.03 Neigh | 0.025884 | 0.025884 | 0.025884 | 0.0 | 5.57 Comm | 0.01613 | 0.01613 | 0.01613 | 0.0 | 3.47 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.13 Other | | 0.04533 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 84 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 : 1043625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043625 -389.37437 -389.37437 -28.699843 -200.15413 22.642258 91.412347 -389.37437 0 1043700 -389.37453 -389.37453 0.2036129 -0.52945126 0.8525416 0.28774835 -389.37453 0 1043800 -389.37453 -389.37453 -0.095019147 -0.18110303 0.054160086 -0.1581145 -389.37453 0 1043900 -389.37453 -389.37453 -0.059444689 -0.043488024 0.009268515 -0.14411456 -389.37453 0 1044000 -389.37453 -389.37453 -0.024415642 -0.025547139 -0.010152397 -0.037547389 -389.37453 0 1044038 -389.37453 -389.37453 0.0021006684 0.0022215002 0.0022374584 0.0018430466 -389.37453 0 Loop time of 0.242062 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 = -389.374371708 -389.374526837 -389.374526837 Force two-norm initial, final = 0.269447 5.79431e-06 Force max component initial, final = 0.242281 2.70815e-06 Final line search alpha, max atom move = 1 2.70815e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20355 | 0.20355 | 0.20355 | 0.0 | 84.09 Neigh | 0.0052812 | 0.0052812 | 0.0052812 | 0.0 | 2.18 Comm | 0.0080717 | 0.0080717 | 0.0080717 | 0.0 | 3.33 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.14 Other | | 0.02476 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 1044038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044038 -389.37606 -389.37606 -84.619996 -251.80201 32.880459 -34.938436 -389.37606 0 1044100 -389.37634 -389.37634 4.5684014 4.5014545 5.6920319 3.5117176 -389.37634 0 1044200 -389.37634 -389.37634 -0.37169495 -0.42821093 -0.36905613 -0.31781777 -389.37634 0 1044300 -389.37634 -389.37634 -0.42629066 -0.50750186 -0.33604633 -0.43532379 -389.37634 0 1044400 -389.37634 -389.37634 -0.45980839 -0.42931341 -0.35318286 -0.5969289 -389.37634 0 1044500 -389.37634 -389.37634 -0.066742092 -0.2934428 0.11576793 -0.022551409 -389.37634 0 1044600 -389.37634 -389.37634 -0.022711182 -0.017230165 -0.035249086 -0.015654296 -389.37634 0 1044700 -389.37634 -389.37634 -0.0069768979 0.0061865912 -0.027843607 0.00072632236 -389.37634 0 1044800 -389.37634 -389.37634 -1.1591804e-05 -1.2725062e-05 1.6691785e-05 -3.8742136e-05 -389.37634 0 1044900 -389.37634 -389.37634 1.4545388e-06 1.703171e-06 2.0988372e-06 5.616083e-07 -389.37634 0 1045000 -389.37634 -389.37634 8.8992066e-10 -3.6964982e-09 2.960908e-08 -2.324282e-08 -389.37634 0 1045023 -389.37634 -389.37634 1.2364974e-08 1.7674079e-08 1.3607699e-08 5.8131444e-09 -389.37634 0 Loop time of 0.569406 on 1 procs for 985 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 = -389.37606088 -389.376338312 -389.376338312 Force two-norm initial, final = 0.31339 2.89013e-11 Force max component initial, final = 0.304793 2.13976e-11 Final line search alpha, max atom move = 1 2.13976e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4853 | 0.4853 | 0.4853 | 0.0 | 85.23 Neigh | 0.0054805 | 0.0054805 | 0.0054805 | 0.0 | 0.96 Comm | 0.018546 | 0.018546 | 0.018546 | 0.0 | 3.26 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.03 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.14 Other | | 0.0591 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 1045023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045023 -389.3814 -389.3814 -74.805712 -160.19909 49.957124 -114.17517 -389.3814 0 1045100 -389.38176 -389.38176 -0.21497813 -0.27450023 -0.37820482 0.0077706477 -389.38176 0 1045200 -389.38176 -389.38176 0.07771651 0.078164386 0.10943494 0.045550209 -389.38176 0 1045300 -389.38176 -389.38176 0.048094325 0.11935455 -0.038895681 0.063824104 -389.38176 0 1045400 -389.38176 -389.38176 0.0041423088 0.0031650575 0.0052400392 0.0040218298 -389.38176 0 1045500 -389.38176 -389.38176 5.7284671e-06 1.1802216e-05 7.7343565e-06 -2.3511713e-06 -389.38176 0 1045574 -389.38176 -389.38176 1.1679147e-09 8.8098136e-10 -1.1420185e-09 3.7647814e-09 -389.38176 0 Loop time of 0.319886 on 1 procs for 551 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381403798 -389.38175815 -389.38175815 Force two-norm initial, final = 0.249851 2.33861e-11 Force max component initial, final = 0.193885 5.89323e-12 Final line search alpha, max atom move = 1 5.89323e-12 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26681 | 0.26681 | 0.26681 | 0.0 | 83.41 Neigh | 0.010055 | 0.010055 | 0.010055 | 0.0 | 3.14 Comm | 0.010581 | 0.010581 | 0.010581 | 0.0 | 3.31 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.13 Other | | 0.03195 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 1045574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045574 -389.38828 -389.38828 -87.69239 -143.9401 54.412751 -173.54982 -389.38828 0 1045600 -389.38878 -389.38878 25.730404 38.848237 1.225511 37.117465 -389.38878 0 1045700 -389.38885 -389.38885 -0.56495559 -1.8872745 0.96388227 -0.77147449 -389.38885 0 1045800 -389.38885 -389.38885 0.085441397 0.12448326 0.13415789 -0.0023169673 -389.38885 0 1045900 -389.38885 -389.38885 0.03405143 -0.075737805 0.15233747 0.02555462 -389.38885 0 1046000 -389.38885 -389.38885 -0.027793973 -0.045820835 -0.011765032 -0.025796054 -389.38885 0 1046100 -389.38885 -389.38885 -7.6856953e-06 -1.5457204e-05 -9.4204442e-05 8.6604561e-05 -389.38885 0 1046200 -389.38885 -389.38885 -3.0607124e-06 1.5051347e-05 -2.3148941e-05 -1.0845428e-06 -389.38885 0 1046215 -389.38885 -389.38885 3.9573838e-07 -5.8108348e-08 7.8358496e-07 4.6173853e-07 -389.38885 0 Loop time of 0.379885 on 1 procs for 641 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.388277646 -389.388850416 -389.388850416 Force two-norm initial, final = 0.285403 4.31619e-09 Force max component initial, final = 0.210014 1.01474e-09 Final line search alpha, max atom move = 1 1.01474e-09 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31487 | 0.31487 | 0.31487 | 0.0 | 82.88 Neigh | 0.012743 | 0.012743 | 0.012743 | 0.0 | 3.35 Comm | 0.01295 | 0.01295 | 0.01295 | 0.0 | 3.41 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.03 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.13 Other | | 0.03871 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 1046215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046215 -389.39973 -389.39973 -136.59937 -227.06416 39.375988 -222.10995 -389.39973 0 1046300 -389.40075 -389.40075 -0.53315214 1.9054618 -3.1613675 -0.34355078 -389.40075 0 1046400 -389.40076 -389.40076 -0.26328067 -0.38775512 -0.065488624 -0.33659827 -389.40076 0 1046500 -389.40076 -389.40076 -0.25457842 -0.19333724 -0.4593155 -0.11108251 -389.40076 0 1046600 -389.40076 -389.40076 0.038532039 0.033547046 0.040026803 0.042022269 -389.40076 0 1046700 -389.40076 -389.40076 0.0014684368 0.0016887396 0.0014218807 0.0012946901 -389.40076 0 1046800 -389.40076 -389.40076 7.1448195e-06 8.0815266e-06 6.2021816e-06 7.1507503e-06 -389.40076 0 1046878 -389.40076 -389.40076 5.3063522e-09 1.8076205e-08 1.0393104e-10 -2.2610796e-09 -389.40076 0 Loop time of 0.407461 on 1 procs for 663 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.399725773 -389.400755624 -389.400755624 Force two-norm initial, final = 0.392804 1.27214e-10 Force max component initial, final = 0.274719 2.91526e-11 Final line search alpha, max atom move = 1 2.91526e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33164 | 0.33164 | 0.33164 | 0.0 | 81.39 Neigh | 0.019874 | 0.019874 | 0.019874 | 0.0 | 4.88 Comm | 0.014217 | 0.014217 | 0.014217 | 0.0 | 3.49 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.14 Other | | 0.04105 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 1046878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046878 -389.41753 -389.41753 -95.019087 -148.42729 55.918532 -192.54851 -389.41753 0 1046900 -389.41825 -389.41825 -2.8900259 -3.0597661 -6.406913 0.79660132 -389.41825 0 1047000 -389.41839 -389.41839 19.527622 0.79345386 25.333262 32.456149 -389.41839 0 1047100 -389.41839 -389.41839 -1.1787387 -2.2283835 -0.87880327 -0.42902943 -389.41839 0 1047200 -389.41839 -389.41839 -0.072948538 -0.0084647417 -0.10585961 -0.10452127 -389.41839 0 1047300 -389.41839 -389.41839 -0.00066346849 0.0017838837 0.0010180722 -0.0047923614 -389.41839 0 1047400 -389.41839 -389.41839 -9.4213855e-05 0.0016770666 0.00069157099 -0.0026512792 -389.41839 0 1047500 -389.41839 -389.41839 -6.5790144e-06 3.2513487e-06 -9.9250383e-05 7.6261991e-05 -389.41839 0 1047547 -389.41839 -389.41839 -1.7972873e-05 -1.6721298e-05 -1.8733524e-05 -1.8463796e-05 -389.41839 0 Loop time of 0.400817 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 = -389.417530428 -389.41838692 -389.41838692 Force two-norm initial, final = 0.307459 3.77721e-08 Force max component initial, final = 0.232888 2.26475e-08 Final line search alpha, max atom move = 1 2.26475e-08 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3384 | 0.3384 | 0.3384 | 0.0 | 84.43 Neigh | 0.0070486 | 0.0070486 | 0.0070486 | 0.0 | 1.76 Comm | 0.013278 | 0.013278 | 0.013278 | 0.0 | 3.31 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.14 Other | | 0.04144 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 1047547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047547 -389.43767 -389.43767 -44.473856 -55.413924 61.517995 -139.52564 -389.43767 0 1047600 -389.43814 -389.43814 10.841706 9.7008991 28.451755 -5.6275358 -389.43814 0 1047700 -389.43817 -389.43817 -2.2797422 0.017664717 -4.491678 -2.3652135 -389.43817 0 1047800 -389.43818 -389.43818 -0.82743362 -0.54523009 -1.8330799 -0.1039909 -389.43818 0 1047900 -389.43818 -389.43818 7.288995 8.1082512 10.194099 3.5646353 -389.43818 0 1048000 -389.43818 -389.43818 0.0070671136 -0.02612377 0.027497834 0.019827277 -389.43818 0 1048100 -389.43818 -389.43818 1.0379979e-06 1.47213e-05 -0.00011202346 0.00010041616 -389.43818 0 1048134 -389.43818 -389.43818 -0.00021064895 -0.00010004581 -0.00021589965 -0.00031600139 -389.43818 0 Loop time of 0.352328 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.437669217 -389.438177754 -389.438177754 Force two-norm initial, final = 0.201539 4.82687e-07 Force max component initial, final = 0.168713 3.82167e-07 Final line search alpha, max atom move = 1 3.82167e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28903 | 0.28903 | 0.28903 | 0.0 | 82.03 Neigh | 0.014465 | 0.014465 | 0.014465 | 0.0 | 4.11 Comm | 0.012306 | 0.012306 | 0.012306 | 0.0 | 3.49 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.03 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.14 Other | | 0.03595 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 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 : 1048134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048134 -389.45521 -389.45521 -44.560713 -39.50159 22.296936 -116.47749 -389.45521 0 1048200 -389.45559 -389.45559 2.7613597 3.0969278 -0.21046308 5.3976145 -389.45559 0 1048300 -389.4556 -389.4556 -0.8108194 -1.1878024 -1.5382148 0.29355898 -389.4556 0 1048400 -389.4556 -389.4556 -2.7000075 -1.5620624 -2.2297244 -4.3082357 -389.4556 0 1048500 -389.4556 -389.4556 -0.79469048 -0.62892168 -0.71775613 -1.0373936 -389.4556 0 1048600 -389.4556 -389.4556 0.13039742 0.10114354 0.15431355 0.13573515 -389.4556 0 1048700 -389.4556 -389.4556 0.0087571065 0.016666253 0.0031041227 0.0065009436 -389.4556 0 1048800 -389.4556 -389.4556 0.038219334 0.049209448 0.027594717 0.037853838 -389.4556 0 1048900 -389.4556 -389.4556 -0.0073419823 -0.0073920625 -0.0064666794 -0.0081672051 -389.4556 0 1048956 -389.4556 -389.4556 1.5672613e-06 -1.3826581e-05 3.1190691e-06 1.5409296e-05 -389.4556 0 Loop time of 0.471375 on 1 procs for 822 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.455209109 -389.455603076 -389.455603076 Force two-norm initial, final = 0.156039 2.48721e-07 Force max component initial, final = 0.140821 4.95958e-08 Final line search alpha, max atom move = 1 4.95958e-08 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39357 | 0.39357 | 0.39357 | 0.0 | 83.49 Neigh | 0.013155 | 0.013155 | 0.013155 | 0.0 | 2.79 Comm | 0.016126 | 0.016126 | 0.016126 | 0.0 | 3.42 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.03 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.13 Other | | 0.04775 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 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 : 1048956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048956 -389.46703 -389.46703 -100.92425 -71.940002 -12.286217 -218.54652 -389.46703 0 1049000 -389.46787 -389.46787 56.340383 49.579319 76.416326 43.025504 -389.46787 0 1049100 -389.4683 -389.4683 4.6387155 4.0700902 3.2505643 6.595492 -389.4683 0 1049200 -389.46835 -389.46835 -0.62345169 -0.63176479 -0.64431607 -0.59427419 -389.46835 0 1049300 -389.46835 -389.46835 -0.032130731 -0.01958862 -0.036685675 -0.040117896 -389.46835 0 1049380 -389.46835 -389.46835 0.00046647651 0.0015729043 -0.00034722427 0.00017374947 -389.46835 0 Loop time of 0.284015 on 1 procs for 424 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.46702925 -389.468351275 -389.468351275 Force two-norm initial, final = 0.281442 8.3928e-06 Force max component initial, final = 0.264177 2.14427e-06 Final line search alpha, max atom move = 1 2.14427e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20432 | 0.20432 | 0.20432 | 0.0 | 71.94 Neigh | 0.043238 | 0.043238 | 0.043238 | 0.0 | 15.22 Comm | 0.011011 | 0.011011 | 0.011011 | 0.0 | 3.88 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.12 Other | | 0.02503 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 Neighbor list builds = 148 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 : 1049380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049380 -389.47556 -389.47556 -117.33541 -64.046921 -3.6981664 -284.26114 -389.47556 0 1049400 -389.47629 -389.47629 62.810821 71.012159 92.189432 25.230873 -389.47629 0 1049500 -389.47719 -389.47719 5.2245534 4.9280849 4.6285311 6.1170443 -389.47719 0 1049600 -389.47729 -389.47729 0.026082729 -0.33487469 -0.12480989 0.53793276 -389.47729 0 1049700 -389.47729 -389.47729 0.01996579 0.0067653529 0.046324015 0.0068080013 -389.47729 0 1049800 -389.47729 -389.47729 0.00035484967 0.00033239099 0.00040447062 0.00032768741 -389.47729 0 1049861 -389.47729 -389.47729 0.00084167402 0.00087842538 0.00083908266 0.00080751404 -389.47729 0 Loop time of 0.347048 on 1 procs for 481 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 = -389.47556059 -389.477286906 -389.477286906 Force two-norm initial, final = 0.353912 1.76287e-06 Force max component initial, final = 0.343434 1.06043e-06 Final line search alpha, max atom move = 1 1.06043e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25023 | 0.25023 | 0.25023 | 0.0 | 72.10 Neigh | 0.050924 | 0.050924 | 0.050924 | 0.0 | 14.67 Comm | 0.013597 | 0.013597 | 0.013597 | 0.0 | 3.92 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.12 Other | | 0.03181 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14617 ave 14617 max 14617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14617 Ave neighs/atom = 126.009 Neighbor list builds = 155 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 : 1049861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049861 -389.47754 -389.47754 -42.888737 -19.064759 15.516467 -125.11792 -389.47754 0 1049900 -389.47766 -389.47766 0.900254 1.6913834 0.56373733 0.44564128 -389.47766 0 1050000 -389.4777 -389.4777 0.86849395 0.87097913 0.98748983 0.74701289 -389.4777 0 1050100 -389.4777 -389.4777 -0.048911429 -0.013144667 -0.13098867 -0.0026009539 -389.4777 0 1050200 -389.4777 -389.4777 -0.011239162 -0.0023085871 -0.06148767 0.030078771 -389.4777 0 1050300 -389.4777 -389.4777 -0.00030470046 -0.00031868855 -0.00045865398 -0.00013675884 -389.4777 0 1050325 -389.4777 -389.4777 -0.00011633696 4.9800979e-05 -0.00014069605 -0.0002581158 -389.4777 0 Loop time of 0.291326 on 1 procs for 464 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 = -389.477537127 -389.477704298 -389.477704298 Force two-norm initial, final = 0.155463 5.01806e-07 Force max component initial, final = 0.15108 3.11728e-07 Final line search alpha, max atom move = 1 3.11728e-07 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23413 | 0.23413 | 0.23413 | 0.0 | 80.37 Neigh | 0.017482 | 0.017482 | 0.017482 | 0.0 | 6.00 Comm | 0.010163 | 0.010163 | 0.010163 | 0.0 | 3.49 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.03 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.14 Other | | 0.02908 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050325 -389.4672 -389.4672 35.954235 20.071675 37.615691 50.17534 -389.4672 0 1050400 -389.46752 -389.46752 1.1391852 1.2805205 6.2667012 -4.1296663 -389.46752 0 1050500 -389.46753 -389.46753 0.00022012189 0.052645103 0.00013254256 -0.052117279 -389.46753 0 1050600 -389.46753 -389.46753 -0.075589616 -0.10940817 -0.075909807 -0.041450872 -389.46753 0 1050606 -389.46753 -389.46753 -0.012109453 -0.007206893 -0.015122014 -0.013999453 -389.46753 0 Loop time of 0.18143 on 1 procs for 281 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.467197965 -389.467525713 -389.467525713 Force two-norm initial, final = 0.0955817 2.81848e-05 Force max component initial, final = 0.0605788 1.82596e-05 Final line search alpha, max atom move = 1 1.82596e-05 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1397 | 0.1397 | 0.1397 | 0.0 | 77.00 Neigh | 0.017643 | 0.017643 | 0.017643 | 0.0 | 9.72 Comm | 0.0066719 | 0.0066719 | 0.0066719 | 0.0 | 3.68 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.05 Modify | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.14 Other | | 0.01707 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14577 ave 14577 max 14577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14577 Ave neighs/atom = 125.664 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 : 1050606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050606 -389.44772 -389.44772 105.02451 63.701014 61.093331 190.27918 -389.44772 0 1050700 -389.4489 -389.4489 3.0103157 3.1588614 2.8755576 2.9965282 -389.4489 0 1050800 -389.44895 -389.44895 -0.1470981 -0.068901617 -0.095575449 -0.27681725 -389.44895 0 1050900 -389.44895 -389.44895 -0.17585083 -0.021251931 -0.36901114 -0.13728943 -389.44895 0 1051000 -389.44895 -389.44895 0.031800987 0.053657402 0.0038123557 0.037933204 -389.44895 0 1051100 -389.44895 -389.44895 0.041594835 0.004476288 0.14108715 -0.020778935 -389.44895 0 1051160 -389.44895 -389.44895 0.0069727555 0.013945401 -0.0082585439 0.015231409 -389.44895 0 Loop time of 0.335494 on 1 procs for 554 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 = -389.447723431 -389.448947926 -389.448947926 Force two-norm initial, final = 0.267182 3.27531e-05 Force max component initial, final = 0.22976 1.83885e-05 Final line search alpha, max atom move = 1 1.83885e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26762 | 0.26762 | 0.26762 | 0.0 | 79.77 Neigh | 0.022421 | 0.022421 | 0.022421 | 0.0 | 6.68 Comm | 0.012024 | 0.012024 | 0.012024 | 0.0 | 3.58 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.13 Other | | 0.03291 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14557 ave 14557 max 14557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14557 Ave neighs/atom = 125.491 Neighbor list builds = 71 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051160 -389.42429 -389.42429 166.31944 127.99845 84.955783 286.0041 -389.42429 0 1051200 -389.42606 -389.42606 -18.26127 0.78395468 -32.612563 -22.955202 -389.42606 0 1051300 -389.42644 -389.42644 12.041474 12.648528 14.76092 8.7149736 -389.42644 0 1051400 -389.42644 -389.42644 -0.01900997 -0.029564582 0.08908906 -0.11655439 -389.42644 0 1051500 -389.42644 -389.42644 -0.017234595 -0.10867295 -0.1390724 0.19604157 -389.42644 0 1051600 -389.42644 -389.42644 -0.00048062094 0.0023078735 -0.001930682 -0.0018190544 -389.42644 0 1051669 -389.42644 -389.42644 0.00038437253 0.00029742451 0.00075846058 9.7232504e-05 -389.42644 0 Loop time of 0.357965 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 = -389.424287106 -389.426442699 -389.426442699 Force two-norm initial, final = 0.406476 1.00569e-06 Force max component initial, final = 0.345453 9.16636e-07 Final line search alpha, max atom move = 1 9.16636e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27885 | 0.27885 | 0.27885 | 0.0 | 77.90 Neigh | 0.028423 | 0.028423 | 0.028423 | 0.0 | 7.94 Comm | 0.013366 | 0.013366 | 0.013366 | 0.0 | 3.73 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.14 Other | | 0.03675 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14514 ave 14514 max 14514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14514 Ave neighs/atom = 125.121 Neighbor list builds = 83 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 : 1051669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051669 -389.40242 -389.40242 205.47598 207.3169 91.666318 317.44473 -389.40242 0 1051700 -389.40443 -389.40443 -21.532759 36.126494 -123.78747 23.062697 -389.40443 0 1051800 -389.40473 -389.40473 26.993452 29.690331 5.8214138 45.468612 -389.40473 0 1051900 -389.40475 -389.40475 -0.25075752 -0.52359439 -0.025108604 -0.20356957 -389.40475 0 1052000 -389.40475 -389.40475 -0.099040806 -0.05626245 -0.084532204 -0.15632776 -389.40475 0 1052100 -389.40475 -389.40475 0.0014448246 -0.0069885432 0.0046710773 0.0066519399 -389.40475 0 1052200 -389.40475 -389.40475 6.4920128e-05 0.00017774885 -0.00012018108 0.00013719262 -389.40475 0 1052300 -389.40475 -389.40475 3.1705958e-06 2.2950012e-06 1.0998422e-05 -3.7816357e-06 -389.40475 0 1052339 -389.40475 -389.40475 -8.3816154e-06 -8.178321e-06 -9.1424754e-06 -7.8240497e-06 -389.40475 0 Loop time of 0.507945 on 1 procs for 670 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 = -389.40242271 -389.40475117 -389.40475117 Force two-norm initial, final = 0.485286 2.13425e-08 Force max component initial, final = 0.383601 1.10545e-08 Final line search alpha, max atom move = 1 1.10545e-08 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40645 | 0.40645 | 0.40645 | 0.0 | 80.02 Neigh | 0.018276 | 0.018276 | 0.018276 | 0.0 | 3.60 Comm | 0.019196 | 0.019196 | 0.019196 | 0.0 | 3.78 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.11 Other | | 0.06334 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14496 ave 14496 max 14496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14496 Ave neighs/atom = 124.966 Neighbor list builds = 55 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 : 1052339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052339 -389.38538 -389.38538 168.05617 212.2801 34.416407 257.47199 -389.38538 0 1052400 -389.38687 -389.38687 -4.8110596 -11.134591 2.8134742 -6.1120618 -389.38687 0 1052500 -389.38691 -389.38691 0.78868073 1.3354541 -0.50177041 1.5323585 -389.38691 0 1052600 -389.38691 -389.38691 -0.47450375 -0.73742215 0.58490124 -1.2709903 -389.38691 0 1052700 -389.38691 -389.38691 -0.048905325 -0.038422929 -0.035943224 -0.072349823 -389.38691 0 1052800 -389.38691 -389.38691 -0.0080933179 -0.0028506958 -0.011418691 -0.010010566 -389.38691 0 1052900 -389.38691 -389.38691 -1.9148723e-05 -1.3055996e-05 -1.3507074e-05 -3.0883099e-05 -389.38691 0 1053000 -389.38691 -389.38691 -5.9876297e-10 9.1324842e-08 5.4091181e-08 -1.4721231e-07 -389.38691 0 1053069 -389.38691 -389.38691 4.6923525e-07 5.547815e-07 4.3598696e-07 4.1693727e-07 -389.38691 0 Loop time of 0.443127 on 1 procs for 730 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 = -389.385377711 -389.386906455 -389.386906455 Force two-norm initial, final = 0.418201 9.94502e-10 Force max component initial, final = 0.311273 6.70814e-10 Final line search alpha, max atom move = 1 6.70814e-10 Iterations, force evaluations = 730 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37291 | 0.37291 | 0.37291 | 0.0 | 84.15 Neigh | 0.0071471 | 0.0071471 | 0.0071471 | 0.0 | 1.61 Comm | 0.014843 | 0.014843 | 0.014843 | 0.0 | 3.35 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.13 Other | | 0.04753 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 1053069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053069 -389.37109 -389.37109 43.61964 50.929575 -71.153163 151.08251 -389.37109 0 1053100 -389.37166 -389.37166 21.206391 24.05919 23.160584 16.3994 -389.37166 0 1053200 -389.3717 -389.3717 0.044643946 0.41561887 0.18033355 -0.46202058 -389.3717 0 1053300 -389.3717 -389.3717 0.081999339 0.084632021 0.13181763 0.029548364 -389.3717 0 1053400 -389.3717 -389.3717 0.0091999125 -0.078403877 0.070354279 0.035649335 -389.3717 0 1053500 -389.3717 -389.3717 -0.00021098935 -0.00036820291 -0.00017128979 -9.347534e-05 -389.3717 0 1053509 -389.3717 -389.3717 -4.2139194e-05 -7.8695446e-05 -5.0364555e-05 2.6424192e-06 -389.3717 0 Loop time of 0.292643 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 = -389.371090884 -389.371695588 -389.371695588 Force two-norm initial, final = 0.221936 8.59074e-07 Force max component initial, final = 0.182712 1.76508e-07 Final line search alpha, max atom move = 1 1.76508e-07 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23413 | 0.23413 | 0.23413 | 0.0 | 80.01 Neigh | 0.017907 | 0.017907 | 0.017907 | 0.0 | 6.12 Comm | 0.010457 | 0.010457 | 0.010457 | 0.0 | 3.57 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.14 Other | | 0.02965 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 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 : 1053509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053509 -389.37477 -389.37477 -130.40069 -68.948316 -110.37593 -211.87782 -389.37477 0 1053600 -389.37547 -389.37547 2.5723772 -5.5315979 10.046258 3.2024715 -389.37547 0 1053700 -389.37549 -389.37549 -0.39208176 -0.5417717 -0.52716803 -0.10730554 -389.37549 0 1053800 -389.37549 -389.37549 0.042413242 0.19846187 -0.10317344 0.031951293 -389.37549 0 1053900 -389.37549 -389.37549 0.02407198 0.12280594 -0.015128834 -0.035461166 -389.37549 0 1054000 -389.37549 -389.37549 0.016381705 -0.0097153435 0.024770808 0.03408965 -389.37549 0 1054072 -389.37549 -389.37549 0.033305126 0.042209953 0.013805574 0.043899853 -389.37549 0 Loop time of 0.373344 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 = -389.374774734 -389.375494249 -389.375494249 Force two-norm initial, final = 0.307116 7.66746e-05 Force max component initial, final = 0.256265 5.30979e-05 Final line search alpha, max atom move = 1 5.30979e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29405 | 0.29405 | 0.29405 | 0.0 | 78.76 Neigh | 0.027794 | 0.027794 | 0.027794 | 0.0 | 7.44 Comm | 0.013459 | 0.013459 | 0.013459 | 0.0 | 3.61 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.14 Other | | 0.03743 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 1054072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054072 -389.36333 -389.36333 41.513361 51.375038 -91.610561 164.77561 -389.36333 0 1054100 -389.3638 -389.3638 -16.217666 -6.5299607 -24.539975 -17.583062 -389.3638 0 1054200 -389.36386 -389.36386 0.098666183 -0.019339091 0.088925553 0.22641209 -389.36386 0 1054300 -389.36386 -389.36386 -0.12975024 -0.17824723 -0.11192017 -0.099083307 -389.36386 0 1054400 -389.36386 -389.36386 -0.00033444674 -0.0016942167 -0.000231798 0.00092267447 -389.36386 0 1054494 -389.36386 -389.36386 -0.001143782 -0.0018862477 -0.00057294206 -0.0009721561 -389.36386 0 Loop time of 0.269455 on 1 procs for 422 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 = -389.36332612 -389.363857458 -389.363857458 Force two-norm initial, final = 0.243975 2.6736e-06 Force max component initial, final = 0.199246 2.28095e-06 Final line search alpha, max atom move = 1 2.28095e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2132 | 0.2132 | 0.2132 | 0.0 | 79.12 Neigh | 0.01955 | 0.01955 | 0.01955 | 0.0 | 7.26 Comm | 0.0096216 | 0.0096216 | 0.0096216 | 0.0 | 3.57 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.02 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.14 Other | | 0.02666 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054494 -389.35392 -389.35392 90.253685 154.62365 -72.225356 188.36276 -389.35392 0 1054500 -389.35429 -389.35429 -170.93463 -128.95004 -306.92775 -76.92611 -389.35429 0 1054600 -389.35455 -389.35455 0.057511259 0.63074695 0.85436767 -1.3125808 -389.35455 0 1054700 -389.35456 -389.35456 -0.04233874 -0.30386517 0.54029377 -0.36344482 -389.35456 0 1054800 -389.35456 -389.35456 0.0014363708 -0.0041471949 -0.00090108274 0.00935739 -389.35456 0 1054850 -389.35456 -389.35456 0.00012381497 -0.00076323523 0.0015449808 -0.00041030071 -389.35456 0 Loop time of 0.261164 on 1 procs for 356 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 = -389.353917995 -389.354557616 -389.354557616 Force two-norm initial, final = 0.313903 2.48559e-06 Force max component initial, final = 0.227792 1.86919e-06 Final line search alpha, max atom move = 1 1.86919e-06 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20656 | 0.20656 | 0.20656 | 0.0 | 79.09 Neigh | 0.017577 | 0.017577 | 0.017577 | 0.0 | 6.73 Comm | 0.0092242 | 0.0092242 | 0.0092242 | 0.0 | 3.53 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.03 Modify | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.14 Other | | 0.02736 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14443 ave 14443 max 14443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14443 Ave neighs/atom = 124.509 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 : 1054850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054850 -389.34954 -389.34954 148.88116 275.72142 -49.679347 220.6014 -389.34954 0 1054900 -389.35033 -389.35033 -3.2615449 -12.545876 7.2957532 -4.5345121 -389.35033 0 1055000 -389.35037 -389.35037 2.6930065 2.737169 -0.039313753 5.3811643 -389.35037 0 1055100 -389.35037 -389.35037 0.51045922 0.72769126 0.03483029 0.76885612 -389.35037 0 1055200 -389.35037 -389.35037 0.050844879 -0.016962308 0.046970312 0.12252663 -389.35037 0 1055300 -389.35037 -389.35037 0.0077683385 0.0068229875 0.0086440846 0.0078379434 -389.35037 0 1055320 -389.35037 -389.35037 -0.00079637492 -0.00078640222 -0.00075566245 -0.00084706009 -389.35037 0 Loop time of 0.30043 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 = -389.349539238 -389.350366062 -389.350366062 Force two-norm initial, final = 0.436341 2.02665e-06 Force max component initial, final = 0.333499 1.02457e-06 Final line search alpha, max atom move = 1 1.02457e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2411 | 0.2411 | 0.2411 | 0.0 | 80.25 Neigh | 0.017722 | 0.017722 | 0.017722 | 0.0 | 5.90 Comm | 0.010569 | 0.010569 | 0.010569 | 0.0 | 3.52 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.14 Other | | 0.03053 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 53 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 : 1055320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055320 -389.35159 -389.35159 141.02425 245.16516 -31.884525 209.79211 -389.35159 0 1055400 -389.35222 -389.35222 4.8431904 5.2680801 6.2998135 2.9616776 -389.35222 0 1055500 -389.35223 -389.35223 0.41492252 0.31596714 0.54323849 0.38556194 -389.35223 0 1055600 -389.35223 -389.35223 0.33113023 0.18196625 0.51616269 0.29526173 -389.35223 0 1055700 -389.35223 -389.35223 -0.034329019 -0.035898727 -0.032862351 -0.034225979 -389.35223 0 1055800 -389.35223 -389.35223 0.00063629374 0.00067516981 0.00059928678 0.00063442462 -389.35223 0 1055853 -389.35223 -389.35223 2.2349851e-06 2.8375792e-06 2.4389541e-06 1.428422e-06 -389.35223 0 Loop time of 0.324148 on 1 procs for 533 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.351585832 -389.352229689 -389.352229689 Force two-norm initial, final = 0.395742 1.10173e-08 Force max component initial, final = 0.296623 3.43329e-09 Final line search alpha, max atom move = 1 3.43329e-09 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26414 | 0.26414 | 0.26414 | 0.0 | 81.49 Neigh | 0.014834 | 0.014834 | 0.014834 | 0.0 | 4.58 Comm | 0.011343 | 0.011343 | 0.011343 | 0.0 | 3.50 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.14 Other | | 0.0333 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 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 : 1055853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055853 -389.35443 -389.35443 55.265354 28.861925 -18.789337 155.72347 -389.35443 0 1055900 -389.35466 -389.35466 5.6761729 13.623206 1.8979791 1.5073333 -389.35466 0 1056000 -389.35469 -389.35469 -0.022844211 0.018349377 -0.63518955 0.54830754 -389.35469 0 1056100 -389.35469 -389.35469 -0.030417497 0.13936804 -0.0487649 -0.18185563 -389.35469 0 1056200 -389.35469 -389.35469 -0.018293841 -0.10075122 0.096121913 -0.050252216 -389.35469 0 1056251 -389.35469 -389.35469 -0.0011574144 0.020305448 0.013332391 -0.037110082 -389.35469 0 Loop time of 0.238831 on 1 procs for 398 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 = -389.354427704 -389.354692705 -389.354692705 Force two-norm initial, final = 0.1945 5.78542e-05 Force max component initial, final = 0.188459 4.49037e-05 Final line search alpha, max atom move = 1 4.49037e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19465 | 0.19465 | 0.19465 | 0.0 | 81.50 Neigh | 0.011143 | 0.011143 | 0.011143 | 0.0 | 4.67 Comm | 0.0084748 | 0.0084748 | 0.0084748 | 0.0 | 3.55 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.03 Modify | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.13 Other | | 0.02418 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 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 : 1056251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056251 -389.35449 -389.35449 64.97456 24.518255 -1.8854324 172.29086 -389.35449 0 1056300 -389.35477 -389.35477 0.18507638 -0.42735283 -0.47503582 1.4576178 -389.35477 0 1056400 -389.35481 -389.35481 -0.13045856 -0.71496578 0.062490118 0.26109999 -389.35481 0 1056500 -389.35481 -389.35481 0.078527341 0.18868159 -0.014835324 0.061735757 -389.35481 0 1056600 -389.35481 -389.35481 0.003800729 0.0089424098 -0.0033799069 0.0058396841 -389.35481 0 1056700 -389.35481 -389.35481 -1.4665893e-06 -2.4207484e-07 -1.3608695e-06 -2.7968237e-06 -389.35481 0 1056800 -389.35481 -389.35481 -9.1824239e-09 1.8690548e-08 -3.8134891e-08 -8.1029285e-09 -389.35481 0 1056830 -389.35481 -389.35481 -6.8724176e-08 -1.0611547e-07 1.3369954e-07 -2.337566e-07 -389.35481 0 Loop time of 0.36132 on 1 procs for 579 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 = -389.354489104 -389.354808317 -389.354808317 Force two-norm initial, final = 0.211676 4.46682e-10 Force max component initial, final = 0.208539 2.82881e-10 Final line search alpha, max atom move = 1 2.82881e-10 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29035 | 0.29035 | 0.29035 | 0.0 | 80.36 Neigh | 0.022179 | 0.022179 | 0.022179 | 0.0 | 6.14 Comm | 0.012611 | 0.012611 | 0.012611 | 0.0 | 3.49 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.13 Other | | 0.0356 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14459 Ave neighs/atom = 124.647 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 : 1056830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056830 -389.35269 -389.35269 82.342403 38.2954 17.101755 191.63005 -389.35269 0 1056900 -389.35306 -389.35306 -20.945672 -20.569214 -12.859258 -29.408544 -389.35306 0 1057000 -389.35309 -389.35309 1.0116402 1.0091351 0.89106004 1.1347256 -389.35309 0 1057100 -389.35309 -389.35309 0.0020207126 -0.022364623 0.020579515 0.007847246 -389.35309 0 1057200 -389.35309 -389.35309 0.00072680133 0.0010563491 0.00090091308 0.00022314178 -389.35309 0 1057232 -389.35309 -389.35309 -8.4465462e-06 -8.4991839e-05 0.00025312584 -0.00019347364 -389.35309 0 Loop time of 0.272711 on 1 procs for 402 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 = -389.352690437 -389.35308625 -389.35308625 Force two-norm initial, final = 0.238411 4.45197e-07 Force max component initial, final = 0.23199 3.06548e-07 Final line search alpha, max atom move = 1 3.06548e-07 Iterations, force evaluations = 402 803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20569 | 0.20569 | 0.20569 | 0.0 | 75.43 Neigh | 0.030626 | 0.030626 | 0.030626 | 0.0 | 11.23 Comm | 0.010219 | 0.010219 | 0.010219 | 0.0 | 3.75 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.02 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.13 Other | | 0.02577 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14467 ave 14467 max 14467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14467 Ave neighs/atom = 124.716 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 : 1057232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057232 -389.35097 -389.35097 19.314247 -98.061417 35.975457 120.0287 -389.35097 0 1057300 -389.35111 -389.35111 -1.4145251 -5.2847443 0.49081851 0.55035046 -389.35111 0 1057400 -389.35111 -389.35111 0.0017850061 0.19171698 0.14458761 -0.33094956 -389.35111 0 1057500 -389.35111 -389.35111 -0.032163883 0.18685355 0.18331584 -0.46666104 -389.35111 0 1057600 -389.35111 -389.35111 -8.7113571e-05 0.001913772 0.0014030475 -0.0035781602 -389.35111 0 1057700 -389.35111 -389.35111 -0.0015453968 -0.00078117485 -0.00082611632 -0.0030288993 -389.35111 0 1057717 -389.35111 -389.35111 0.00097782305 0.0014575248 0.0011307446 0.00034519972 -389.35111 0 Loop time of 0.312736 on 1 procs for 485 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.350966482 -389.351112243 -389.351112243 Force two-norm initial, final = 0.193737 2.32966e-06 Force max component initial, final = 0.145342 1.7654e-06 Final line search alpha, max atom move = 1 1.7654e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25976 | 0.25976 | 0.25976 | 0.0 | 83.06 Neigh | 0.0090139 | 0.0090139 | 0.0090139 | 0.0 | 2.88 Comm | 0.010462 | 0.010462 | 0.010462 | 0.0 | 3.35 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.15 Other | | 0.03294 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14467 ave 14467 max 14467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14467 Ave neighs/atom = 124.716 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 : 1057717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057717 -389.35351 -389.35351 -74.040123 -245.04224 55.346666 -32.424793 -389.35351 0 1057800 -389.35376 -389.35376 -0.98639701 -1.0188642 -1.5465162 -0.39381058 -389.35376 0 1057900 -389.35376 -389.35376 -0.45016194 -0.55632562 -0.47437972 -0.31978048 -389.35376 0 1058000 -389.35376 -389.35376 -0.57592776 -0.43936596 -0.098084164 -1.1903332 -389.35376 0 1058100 -389.35376 -389.35376 0.10996146 1.4141418 -0.13626765 -0.94798973 -389.35376 0 1058144 -389.35376 -389.35376 0.010880207 0.028850401 0.002899116 0.00089110438 -389.35376 0 Loop time of 0.257511 on 1 procs for 427 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 = -389.353513366 -389.353760515 -389.353760515 Force two-norm initial, final = 0.309337 4.87957e-05 Force max component initial, final = 0.296743 3.49442e-05 Final line search alpha, max atom move = 1 3.49442e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21669 | 0.21669 | 0.21669 | 0.0 | 84.15 Neigh | 0.0053949 | 0.0053949 | 0.0053949 | 0.0 | 2.10 Comm | 0.0084286 | 0.0084286 | 0.0084286 | 0.0 | 3.27 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.03 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.14 Other | | 0.02658 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 1058144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058144 -389.36178 -389.36178 -74.659359 -178.81901 77.446927 -122.606 -389.36178 0 1058200 -389.36218 -389.36218 0.54531469 0.43099814 0.69702873 0.50791719 -389.36218 0 1058300 -389.36219 -389.36219 0.0099051977 -0.027145377 0.05831092 -0.0014499501 -389.36219 0 1058400 -389.36219 -389.36219 0.00087261092 0.051622381 -0.0022122385 -0.04679231 -389.36219 0 1058500 -389.36219 -389.36219 -6.6771412e-06 -7.6777447e-06 -4.1547481e-06 -8.1989307e-06 -389.36219 0 1058600 -389.36219 -389.36219 7.5059563e-08 -1.7123628e-07 -6.5591786e-07 1.0523328e-06 -389.36219 0 1058604 -389.36219 -389.36219 5.0130593e-07 5.5876697e-07 4.8505599e-07 4.6009483e-07 -389.36219 0 Loop time of 0.300031 on 1 procs for 460 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.361782213 -389.362194118 -389.362194118 Force two-norm initial, final = 0.282507 1.12338e-09 Force max component initial, final = 0.216517 6.76593e-10 Final line search alpha, max atom move = 1 6.76593e-10 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24645 | 0.24645 | 0.24645 | 0.0 | 82.14 Neigh | 0.011968 | 0.011968 | 0.011968 | 0.0 | 3.99 Comm | 0.010122 | 0.010122 | 0.010122 | 0.0 | 3.37 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.14 Other | | 0.03098 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 1058604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058604 -389.37346 -389.37346 -47.675447 -74.847776 95.665788 -163.84435 -389.37346 0 1058700 -389.37395 -389.37395 5.3001724 32.166522 -16.045137 -0.22086729 -389.37395 0 1058800 -389.37396 -389.37396 -0.0057518563 -0.1515163 0.038073963 0.096186769 -389.37396 0 1058900 -389.37396 -389.37396 -0.0068765451 -0.011891811 0.0020310584 -0.010768883 -389.37396 0 1058966 -389.37396 -389.37396 -0.0037267174 -0.00363981 -0.0049353301 -0.0026050122 -389.37396 0 Loop time of 0.241437 on 1 procs for 362 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 = -389.37345984 -389.373962002 -389.373962002 Force two-norm initial, final = 0.25103 8.15746e-06 Force max component initial, final = 0.198352 5.97254e-06 Final line search alpha, max atom move = 1 5.97254e-06 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19535 | 0.19535 | 0.19535 | 0.0 | 80.91 Neigh | 0.012887 | 0.012887 | 0.012887 | 0.0 | 5.34 Comm | 0.0083964 | 0.0083964 | 0.0083964 | 0.0 | 3.48 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.14 Other | | 0.02442 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 1058966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058966 -389.38624 -389.38624 -49.061291 -46.372634 86.084788 -186.89603 -389.38624 0 1059000 -389.38679 -389.38679 11.055531 5.5652776 24.198639 3.4026753 -389.38679 0 1059100 -389.38693 -389.38693 -0.007934131 0.12128979 0.34890545 -0.49399764 -389.38693 0 1059200 -389.38693 -389.38693 -0.32582616 -0.39098971 -0.56875095 -0.017737821 -389.38693 0 1059300 -389.38693 -389.38693 -0.33418889 -0.20029583 -0.58560064 -0.21667019 -389.38693 0 1059400 -389.38693 -389.38693 0.0030347732 -0.0020006966 0.0095183493 0.0015866669 -389.38693 0 1059464 -389.38693 -389.38693 0.001941963 0.0017598664 0.001991667 0.0020743556 -389.38693 0 Loop time of 0.417439 on 1 procs for 498 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 = -389.386243341 -389.386933884 -389.386933884 Force two-norm initial, final = 0.260129 4.18362e-06 Force max component initial, final = 0.226224 2.5114e-06 Final line search alpha, max atom move = 1 2.5114e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33362 | 0.33362 | 0.33362 | 0.0 | 79.92 Neigh | 0.036703 | 0.036703 | 0.036703 | 0.0 | 8.79 Comm | 0.012931 | 0.012931 | 0.012931 | 0.0 | 3.10 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.11 Other | | 0.03363 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 1059464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059464 -389.4017 -389.4017 -150.79398 -198.48064 4.8979566 -258.79926 -389.4017 0 1059500 -389.40298 -389.40298 -29.390585 -4.4428553 -60.485833 -23.243068 -389.40298 0 1059600 -389.40326 -389.40326 0.046472781 0.32285322 1.2116709 -1.3951057 -389.40326 0 1059700 -389.40326 -389.40326 -0.2076128 -0.64150202 0.099925741 -0.08126212 -389.40326 0 1059800 -389.40326 -389.40326 -0.48298442 -0.53892815 -0.33694296 -0.57308216 -389.40326 0 1059900 -389.40326 -389.40326 -0.060217833 -0.041417503 -0.063506223 -0.075729772 -389.40326 0 1060000 -389.40326 -389.40326 -1.0702663e-06 -1.0184118e-06 -3.1303887e-06 9.3800153e-07 -389.40326 0 1060100 -389.40326 -389.40326 -1.9941722e-07 -4.7413836e-06 6.3650167e-06 -2.2218847e-06 -389.40326 0 1060200 -389.40326 -389.40326 1.365196e-09 4.4875665e-09 1.7965644e-09 -2.1885429e-09 -389.40326 0 1060253 -389.40326 -389.40326 -4.4338729e-08 -5.2909615e-08 -4.877283e-08 -3.1333743e-08 -389.40326 0 Loop time of 0.498846 on 1 procs for 789 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 = -389.401696325 -389.403258642 -389.403258642 Force two-norm initial, final = 0.402044 9.62617e-11 Force max component initial, final = 0.313196 6.40109e-11 Final line search alpha, max atom move = 1 6.40109e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40805 | 0.40805 | 0.40805 | 0.0 | 81.80 Neigh | 0.022353 | 0.022353 | 0.022353 | 0.0 | 4.48 Comm | 0.017214 | 0.017214 | 0.017214 | 0.0 | 3.45 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.03 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.14 Other | | 0.0504 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 1060253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060253 -389.42216 -389.42216 -184.9706 -224.73609 -53.995837 -276.17987 -389.42216 0 1060300 -389.42383 -389.42383 -2.0344148 -9.3658405 4.1384224 -0.87582642 -389.42383 0 1060400 -389.42404 -389.42404 -0.39925982 -0.39415513 -0.47181592 -0.3318084 -389.42404 0 1060500 -389.42404 -389.42404 -0.74391803 -0.22594522 -0.76635803 -1.2394508 -389.42404 0 1060600 -389.42404 -389.42404 0.10357533 0.013611865 0.14150851 0.15560561 -389.42404 0 1060700 -389.42404 -389.42404 -0.00027414301 -0.00070633081 0.00017292122 -0.00028901943 -389.42404 0 1060737 -389.42404 -389.42404 -0.0017350923 -0.0019759769 -0.0015349572 -0.0016943429 -389.42404 0 Loop time of 0.324493 on 1 procs for 484 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 = -389.422156741 -389.424037399 -389.424037399 Force two-norm initial, final = 0.444364 3.65574e-06 Force max component initial, final = 0.334095 2.38944e-06 Final line search alpha, max atom move = 1 2.38944e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2629 | 0.2629 | 0.2629 | 0.0 | 81.02 Neigh | 0.016913 | 0.016913 | 0.016913 | 0.0 | 5.21 Comm | 0.011147 | 0.011147 | 0.011147 | 0.0 | 3.44 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.13 Other | | 0.03301 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 1060737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060737 -389.44325 -389.44325 -154.15301 -161.66743 -57.318826 -243.47277 -389.44325 0 1060800 -389.44478 -389.44478 -2.8670524 -2.8965603 -3.0683479 -2.6362491 -389.44478 0 1060900 -389.44483 -389.44483 -5.1492331 -2.0144198 -5.1911982 -8.2420812 -389.44483 0 1061000 -389.44484 -389.44484 -5.7890003 -2.1169313 -5.6153823 -9.6346873 -389.44484 0 1061100 -389.44485 -389.44485 -1.4158048 -2.0183345 -1.8823697 -0.34671008 -389.44485 0 1061200 -389.44485 -389.44485 0.072732578 0.14254671 0.050789438 0.024861586 -389.44485 0 1061300 -389.44485 -389.44485 0.036397467 0.015081181 0.029408942 0.064702277 -389.44485 0 1061400 -389.44485 -389.44485 0.061836034 0.096136044 0.060954296 0.028417763 -389.44485 0 1061500 -389.44485 -389.44485 0.062747511 0.059601622 0.064713436 0.063927475 -389.44485 0 1061531 -389.44485 -389.44485 0.00057106375 0.00064744288 0.0003385485 0.00072719988 -389.44485 0 Loop time of 0.516012 on 1 procs for 794 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.44324609 -389.444854305 -389.444854305 Force two-norm initial, final = 0.368948 3.43914e-06 Force max component initial, final = 0.294398 8.79453e-07 Final line search alpha, max atom move = 1 8.79453e-07 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42129 | 0.42129 | 0.42129 | 0.0 | 81.64 Neigh | 0.024484 | 0.024484 | 0.024484 | 0.0 | 4.74 Comm | 0.01758 | 0.01758 | 0.01758 | 0.0 | 3.41 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.13 Other | | 0.05184 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 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 : 1061531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061531 -389.46165 -389.46165 -183.3057 -136.4138 -39.754153 -373.74916 -389.46165 0 1061600 -389.46503 -389.46503 -202.73454 -173.46125 -232.59213 -202.15024 -389.46503 0 1061700 -389.46544 -389.46544 5.015744 13.188809 -6.3559218 8.2143443 -389.46544 0 1061800 -389.46549 -389.46549 -0.2867183 -0.46196036 -0.055549875 -0.34264466 -389.46549 0 1061900 -389.46549 -389.46549 0.18179872 0.12600204 0.28084609 0.13854804 -389.46549 0 1062000 -389.46549 -389.46549 -0.044699716 -0.045749857 -0.047853782 -0.040495509 -389.46549 0 1062100 -389.46549 -389.46549 -7.5959866e-06 -7.9533848e-06 -1.551858e-05 6.8400535e-07 -389.46549 0 1062200 -389.46549 -389.46549 7.2736284e-07 -7.4441735e-06 5.5117924e-06 4.1144696e-06 -389.46549 0 1062300 -389.46549 -389.46549 1.9929841e-07 1.5723886e-07 5.1391202e-09 4.3551725e-07 -389.46549 0 1062400 -389.46549 -389.46549 -6.2829797e-09 -8.1380636e-09 -4.4295621e-09 -6.2813136e-09 -389.46549 0 1062406 -389.46549 -389.46549 -2.9335075e-09 -3.5082295e-09 -3.5636138e-09 -1.7286791e-09 -389.46549 0 Loop time of 0.580958 on 1 procs for 875 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 = -389.461646261 -389.465490863 -389.465490863 Force two-norm initial, final = 0.490151 1.54905e-11 Force max component initial, final = 0.451737 4.30221e-12 Final line search alpha, max atom move = 1 4.30221e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46962 | 0.46962 | 0.46962 | 0.0 | 80.83 Neigh | 0.032221 | 0.032221 | 0.032221 | 0.0 | 5.55 Comm | 0.020094 | 0.020094 | 0.020094 | 0.0 | 3.46 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.03 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.14 Other | | 0.05807 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14599 ave 14599 max 14599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14599 Ave neighs/atom = 125.853 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 : 1062406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062406 -389.48363 -389.48363 -192.07041 -104.95016 -23.531251 -447.72981 -389.48363 0 1062500 -389.48695 -389.48695 -0.51742757 0.085477693 -3.8594582 2.2216978 -389.48695 0 1062600 -389.48709 -389.48709 0.089397944 0.70788467 -1.4223114 0.98262057 -389.48709 0 1062700 -389.48709 -389.48709 1.2896582 1.1213079 2.1065472 0.64111936 -389.48709 0 1062800 -389.48709 -389.48709 -0.12571432 -0.12687411 0.023238124 -0.27350699 -389.48709 0 1062900 -389.48709 -389.48709 -0.26920503 -0.29149126 -0.23473437 -0.28138947 -389.48709 0 1063000 -389.48709 -389.48709 -0.028734388 -0.023292623 -0.066551891 0.0036413497 -389.48709 0 1063100 -389.48709 -389.48709 -0.044072763 -0.063107671 -0.039926049 -0.02918457 -389.48709 0 1063200 -389.48709 -389.48709 -7.611645e-05 -0.00064964083 -7.6617305e-06 0.00042895321 -389.48709 0 1063300 -389.48709 -389.48709 -2.9414622e-05 5.1194e-05 0.00017078874 -0.00031022661 -389.48709 0 1063400 -389.48709 -389.48709 6.0262875e-06 4.3619735e-05 -0.00018152798 0.00015598711 -389.48709 0 1063426 -389.48709 -389.48709 -5.0721516e-05 -5.0829795e-05 -5.6853383e-05 -4.4481371e-05 -389.48709 0 Loop time of 0.662956 on 1 procs for 1020 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 = -389.483627446 -389.487088646 -389.487088646 Force two-norm initial, final = 0.561844 1.09691e-07 Force max component initial, final = 0.540736 6.85998e-08 Final line search alpha, max atom move = 1 6.85998e-08 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54685 | 0.54685 | 0.54685 | 0.0 | 82.49 Neigh | 0.026174 | 0.026174 | 0.026174 | 0.0 | 3.95 Comm | 0.022191 | 0.022191 | 0.022191 | 0.0 | 3.35 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.14 Other | | 0.06664 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 83 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 : 1063426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063426 -389.50008 -389.50008 -110.73569 -51.422159 -4.0132452 -276.77166 -389.50008 0 1063500 -389.5009 -389.5009 15.850152 14.988038 14.606652 17.955766 -389.5009 0 1063600 -389.50096 -389.50096 -0.40384258 -0.91761585 -0.22610212 -0.067809771 -389.50096 0 1063700 -389.50097 -389.50097 -0.29248369 -0.45743969 -0.24407239 -0.17593899 -389.50097 0 1063800 -389.50097 -389.50097 -0.20725207 -0.2581727 -0.21114126 -0.15244226 -389.50097 0 1063900 -389.50097 -389.50097 -0.51515226 -0.74970561 -0.21212816 -0.58362301 -389.50097 0 1064000 -389.50097 -389.50097 -0.1365487 -0.14909537 -0.093501934 -0.1670488 -389.50097 0 1064100 -389.50097 -389.50097 -0.083591449 -0.15042992 0.046968502 -0.14731293 -389.50097 0 1064200 -389.50097 -389.50097 0.027769909 0.026915249 0.0291359 0.027258578 -389.50097 0 1064242 -389.50097 -389.50097 0.00017860963 0.00053613947 0.00097058716 -0.00097089775 -389.50097 0 Loop time of 0.547509 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 = -389.500079013 -389.500965706 -389.500965706 Force two-norm initial, final = 0.342766 2.53432e-06 Force max component initial, final = 0.334066 1.17221e-06 Final line search alpha, max atom move = 1 1.17221e-06 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43769 | 0.43769 | 0.43769 | 0.0 | 79.94 Neigh | 0.035731 | 0.035731 | 0.035731 | 0.0 | 6.53 Comm | 0.018958 | 0.018958 | 0.018958 | 0.0 | 3.46 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.13 Other | | 0.05427 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 104 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 : 1064242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064242 -389.5017 -389.5017 -30.819982 -16.971152 16.729932 -92.218726 -389.5017 0 1064300 -389.50176 -389.50176 12.132466 8.6294409 15.465021 12.302937 -389.50176 0 1064400 -389.50176 -389.50176 0.31609262 0.68096073 0.083638166 0.18367895 -389.50176 0 1064500 -389.50177 -389.50177 0.19761439 0.29484756 0.20015154 0.097844083 -389.50177 0 1064600 -389.50177 -389.50177 -0.25317794 -0.30154221 -0.25164433 -0.20634727 -389.50177 0 1064700 -389.50177 -389.50177 -0.0077840346 -0.00084215114 -0.010115299 -0.012394653 -389.50177 0 1064786 -389.50177 -389.50177 0.00059133366 -0.0054272157 -0.0098895941 0.017090811 -389.50177 0 Loop time of 0.346338 on 1 procs for 544 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 = -389.501703218 -389.501765228 -389.501765228 Force two-norm initial, final = 0.115587 2.51435e-05 Force max component initial, final = 0.11128 2.06254e-05 Final line search alpha, max atom move = 1 2.06254e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29197 | 0.29197 | 0.29197 | 0.0 | 84.30 Neigh | 0.006602 | 0.006602 | 0.006602 | 0.0 | 1.91 Comm | 0.011328 | 0.011328 | 0.011328 | 0.0 | 3.27 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.14 Other | | 0.03584 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 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 : 1064786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064786 -389.48847 -389.48847 37.318502 6.830336 33.404878 71.720292 -389.48847 0 1064800 -389.48866 -389.48866 -7.9441791 23.084828 -7.6167139 -39.300651 -389.48866 0 1064900 -389.48869 -389.48869 0.60004225 0.80368159 0.65554812 0.34089704 -389.48869 0 1065000 -389.48869 -389.48869 0.0044728064 0.0033257486 0.0054415229 0.0046511477 -389.48869 0 1065100 -389.48869 -389.48869 6.7409179e-05 0.0012633753 -0.0013243473 0.00026319953 -389.48869 0 1065127 -389.48869 -389.48869 -5.8507965e-06 -1.9008242e-05 -1.625344e-05 1.7709293e-05 -389.48869 0 Loop time of 0.216281 on 1 procs for 341 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.488465272 -389.488692101 -389.488692101 Force two-norm initial, final = 0.10599 7.50792e-08 Force max component initial, final = 0.0865396 2.29389e-08 Final line search alpha, max atom move = 1 2.29389e-08 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17445 | 0.17445 | 0.17445 | 0.0 | 80.66 Neigh | 0.012844 | 0.012844 | 0.012844 | 0.0 | 5.94 Comm | 0.0074511 | 0.0074511 | 0.0074511 | 0.0 | 3.45 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.15 Other | | 0.02115 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14607 ave 14607 max 14607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14607 Ave neighs/atom = 125.922 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 : 1065127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065127 -389.46396 -389.46396 60.194762 -6.344539 1.0768267 185.852 -389.46396 0 1065200 -389.4647 -389.4647 4.9407034 6.3931071 7.8118768 0.61712627 -389.4647 0 1065300 -389.46472 -389.46472 -0.27692127 -0.40384626 -0.13992072 -0.28699683 -389.46472 0 1065400 -389.46472 -389.46472 -0.2628337 -0.17391428 -0.35922154 -0.25536527 -389.46472 0 1065500 -389.46472 -389.46472 -0.10199387 -0.28851143 -0.1553959 0.13792573 -389.46472 0 1065600 -389.46472 -389.46472 0.0039797368 -0.027101308 0.037357488 0.0016830299 -389.46472 0 1065700 -389.46472 -389.46472 0.00015306689 0.0046657609 0.003086051 -0.0072926112 -389.46472 0 1065759 -389.46472 -389.46472 0.00030811626 -8.4226953e-06 -0.00032471734 0.0012574888 -389.46472 0 Loop time of 0.436284 on 1 procs for 632 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.463956523 -389.464717455 -389.464717455 Force two-norm initial, final = 0.235715 1.70311e-06 Force max component initial, final = 0.224272 1.51717e-06 Final line search alpha, max atom move = 1 1.51717e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34559 | 0.34559 | 0.34559 | 0.0 | 79.21 Neigh | 0.031374 | 0.031374 | 0.031374 | 0.0 | 7.19 Comm | 0.015439 | 0.015439 | 0.015439 | 0.0 | 3.54 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.13 Other | | 0.04321 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14591 ave 14591 max 14591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14591 Ave neighs/atom = 125.784 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 : 1065759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065759 -389.43445 -389.43445 76.569745 2.4048651 -38.653422 265.95779 -389.43445 0 1065800 -389.43564 -389.43564 -78.230499 -83.842445 -81.396045 -69.453006 -389.43564 0 1065900 -389.4358 -389.4358 10.270389 7.0519921 14.034289 9.7248863 -389.4358 0 1066000 -389.4358 -389.4358 -0.10226046 -0.74681386 -0.4846715 0.92470398 -389.4358 0 1066100 -389.4358 -389.4358 0.0073778681 0.019154107 -0.0025783607 0.0055578586 -389.4358 0 1066200 -389.4358 -389.4358 -0.0006576052 -0.00054451042 -0.0010949773 -0.00033332784 -389.4358 0 1066215 -389.4358 -389.4358 -0.0022135944 -0.003013153 -0.0018488428 -0.0017787874 -389.4358 0 Loop time of 0.297556 on 1 procs for 456 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 = -389.43444641 -389.435800933 -389.435800933 Force two-norm initial, final = 0.336358 4.78078e-06 Force max component initial, final = 0.320988 3.63788e-06 Final line search alpha, max atom move = 1 3.63788e-06 Iterations, force evaluations = 456 911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23533 | 0.23533 | 0.23533 | 0.0 | 79.09 Neigh | 0.022439 | 0.022439 | 0.022439 | 0.0 | 7.54 Comm | 0.010601 | 0.010601 | 0.010601 | 0.0 | 3.56 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.13 Other | | 0.02871 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 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 : 1066215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066215 -389.40627 -389.40627 135.02193 89.755473 -29.951429 345.26175 -389.40627 0 1066300 -389.40837 -389.40837 0.51537209 -1.507542 0.40567557 2.6479827 -389.40837 0 1066400 -389.40845 -389.40845 -0.49144148 -0.43441054 -0.63471121 -0.4052027 -389.40845 0 1066500 -389.40845 -389.40845 -0.12317362 -0.26142091 -0.01833184 -0.089768114 -389.40845 0 1066600 -389.40845 -389.40845 1.3450281 1.3831866 1.2215214 1.4303761 -389.40845 0 1066700 -389.40845 -389.40845 -0.0070164467 -0.0034138591 -0.0084725037 -0.0091629774 -389.40845 0 1066800 -389.40845 -389.40845 -0.015522982 -0.01715105 -0.014068444 -0.015349452 -389.40845 0 1066900 -389.40845 -389.40845 -0.0084405725 -0.0085055059 -0.008796577 -0.0080196347 -389.40845 0 1067000 -389.40845 -389.40845 -4.9746662e-06 -5.2163992e-06 -4.6359098e-06 -5.0716897e-06 -389.40845 0 1067100 -389.40845 -389.40845 4.2167279e-08 3.9991579e-08 1.2122534e-08 7.4387723e-08 -389.40845 0 1067200 -389.40845 -389.40845 7.453791e-09 8.1991979e-09 8.2073812e-09 5.9547939e-09 -389.40845 0 1067276 -389.40845 -389.40845 2.1430668e-09 4.0871531e-09 -4.2441606e-09 6.5862078e-09 -389.40845 0 Loop time of 0.706521 on 1 procs for 1061 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 = -389.406269736 -389.408454569 -389.408454569 Force two-norm initial, final = 0.444768 1.095e-11 Force max component initial, final = 0.4168 7.94864e-12 Final line search alpha, max atom move = 1 7.94864e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58273 | 0.58273 | 0.58273 | 0.0 | 82.48 Neigh | 0.024708 | 0.024708 | 0.024708 | 0.0 | 3.50 Comm | 0.024107 | 0.024107 | 0.024107 | 0.0 | 3.41 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.14 Other | | 0.07382 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14531 ave 14531 max 14531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14531 Ave neighs/atom = 125.267 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 : 1067276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067276 -389.38578 -389.38578 204.4636 206.73671 -0.82269913 407.47679 -389.38578 0 1067300 -389.38788 -389.38788 17.683155 19.221172 23.237435 10.590857 -389.38788 0 1067400 -389.38869 -389.38869 -2.6241788 -2.0409153 1.6491043 -7.4807254 -389.38869 0 1067500 -389.38871 -389.38871 1.7530684 2.9202959 2.7908093 -0.45190002 -389.38871 0 1067600 -389.38871 -389.38871 0.12975772 0.030866784 0.22446383 0.13394253 -389.38871 0 1067700 -389.38871 -389.38871 0.015727251 0.011021717 0.025048359 0.011111678 -389.38871 0 1067800 -389.38871 -389.38871 -9.6073587e-05 -0.00015492179 -0.00010452844 -2.8770534e-05 -389.38871 0 1067869 -389.38871 -389.38871 -4.8464707e-07 1.1795604e-06 -4.9000915e-06 2.26659e-06 -389.38871 0 Loop time of 0.399089 on 1 procs for 593 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 = -389.385781092 -389.388710839 -389.388710839 Force two-norm initial, final = 0.563518 1.59282e-08 Force max component initial, final = 0.4921 5.92275e-09 Final line search alpha, max atom move = 1 5.92275e-09 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31068 | 0.31068 | 0.31068 | 0.0 | 77.85 Neigh | 0.035486 | 0.035486 | 0.035486 | 0.0 | 8.89 Comm | 0.014181 | 0.014181 | 0.014181 | 0.0 | 3.55 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.12 Other | | 0.03815 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 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 : 1067869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067869 -389.37558 -389.37558 175.16718 174.27184 -13.522808 364.75251 -389.37558 0 1067900 -389.37717 -389.37717 26.155418 21.42623 86.005035 -28.965011 -389.37717 0 1068000 -389.37757 -389.37757 -0.59311885 0.23591325 -1.7875161 -0.22775364 -389.37757 0 1068100 -389.37757 -389.37757 0.52195988 0.42261396 1.4848546 -0.3415889 -389.37757 0 1068200 -389.37757 -389.37757 -0.014449892 0.45093361 -0.11997349 -0.37430979 -389.37757 0 1068300 -389.37757 -389.37757 0.075091907 0.096074924 0.07188687 0.057313928 -389.37757 0 1068376 -389.37757 -389.37757 -0.0030014871 -0.0032982714 -0.0042707034 -0.0014354865 -389.37757 0 Loop time of 0.326668 on 1 procs for 507 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 = -389.375577972 -389.377573306 -389.377573306 Force two-norm initial, final = 0.498065 8.6805e-06 Force max component initial, final = 0.44074 5.16387e-06 Final line search alpha, max atom move = 1 5.16387e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26505 | 0.26505 | 0.26505 | 0.0 | 81.14 Neigh | 0.017684 | 0.017684 | 0.017684 | 0.0 | 5.41 Comm | 0.011132 | 0.011132 | 0.011132 | 0.0 | 3.41 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.13 Other | | 0.03228 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 Neighbor list builds = 53 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068376 -389.36882 -389.36882 118.16786 126.88657 -39.324965 266.94197 -389.36882 0 1068400 -389.36961 -389.36961 8.1980107 -1.2084331 12.066897 13.735568 -389.36961 0 1068500 -389.3698 -389.3698 -0.58046862 -0.49536717 -0.086417884 -1.1596208 -389.3698 0 1068600 -389.3698 -389.3698 -0.27781687 -0.22362985 -0.26034603 -0.34947473 -389.3698 0 1068700 -389.3698 -389.3698 -0.11684874 -0.26895284 0.14099622 -0.2225896 -389.3698 0 1068800 -389.3698 -389.3698 -0.62151627 -0.56145902 -0.63728622 -0.66580357 -389.3698 0 1068900 -389.3698 -389.3698 -0.01230088 -0.0080205159 -0.0082345767 -0.020647546 -389.3698 0 1069000 -389.3698 -389.3698 -0.045502865 -0.049447097 -0.040884178 -0.046177321 -389.3698 0 1069100 -389.3698 -389.3698 -0.020710343 -0.02756037 -0.023742941 -0.010827718 -389.3698 0 1069200 -389.3698 -389.3698 -0.002680572 -0.0027161367 -0.0026239284 -0.002701651 -389.3698 0 1069250 -389.3698 -389.3698 0.00013271079 0.00013961563 0.0001516939 0.00010682284 -389.3698 0 Loop time of 0.580809 on 1 procs for 874 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 = -389.368817628 -389.369801361 -389.369801361 Force two-norm initial, final = 0.367746 2.81677e-07 Force max component initial, final = 0.32268 1.83454e-07 Final line search alpha, max atom move = 1 1.83454e-07 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47038 | 0.47038 | 0.47038 | 0.0 | 80.99 Neigh | 0.031245 | 0.031245 | 0.031245 | 0.0 | 5.38 Comm | 0.019983 | 0.019983 | 0.019983 | 0.0 | 3.44 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.13 Other | | 0.05828 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14459 Ave neighs/atom = 124.647 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 : 1069250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069250 -389.36453 -389.36453 150.767 241.86836 -30.874351 241.30698 -389.36453 0 1069300 -389.36532 -389.36532 3.7649251 1.9338491 2.2205035 7.1404226 -389.36532 0 1069400 -389.3654 -389.3654 -0.029763275 0.17653648 -0.22549613 -0.040330176 -389.3654 0 1069500 -389.3654 -389.3654 -0.060690692 0.034332007 -0.17886678 -0.037537299 -389.3654 0 1069600 -389.3654 -389.3654 -0.00052943262 -0.0018290367 0.0033900539 -0.0031493151 -389.3654 0 1069700 -389.3654 -389.3654 2.2181517e-05 2.171529e-05 2.2621521e-05 2.2207741e-05 -389.3654 0 1069800 -389.3654 -389.3654 -1.4045073e-08 -2.2004607e-08 3.1099786e-09 -2.3240591e-08 -389.3654 0 1069900 -389.3654 -389.3654 -3.7517685e-09 -3.8767299e-10 3.788061e-09 -1.4655693e-08 -389.3654 0 1069907 -389.3654 -389.3654 1.1090827e-08 1.0514945e-08 5.8066336e-09 1.6950901e-08 -389.3654 0 Loop time of 0.430776 on 1 procs for 657 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 = -389.364529161 -389.365402959 -389.365402959 Force two-norm initial, final = 0.420709 4.51709e-11 Force max component initial, final = 0.29244 2.0495e-11 Final line search alpha, max atom move = 1 2.0495e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34996 | 0.34996 | 0.34996 | 0.0 | 81.24 Neigh | 0.022189 | 0.022189 | 0.022189 | 0.0 | 5.15 Comm | 0.014733 | 0.014733 | 0.014733 | 0.0 | 3.42 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.15 Other | | 0.04316 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14459 Ave neighs/atom = 124.647 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 : 1069907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069907 -389.36565 -389.36565 179.0111 308.94022 -17.890307 245.98339 -389.36565 0 1070000 -389.3665 -389.3665 -36.699838 -34.436522 -40.079085 -35.583906 -389.3665 0 1070100 -389.36653 -389.36653 -0.038540237 -0.01779206 -0.27287934 0.17505069 -389.36653 0 1070200 -389.36653 -389.36653 -0.018262477 -0.017644469 -0.0057209385 -0.031422023 -389.36653 0 1070300 -389.36653 -389.36653 0.0090677062 0.0058133477 0.0087359599 0.012653811 -389.36653 0 1070400 -389.36653 -389.36653 1.1836867e-06 1.5019272e-05 -3.1073615e-05 1.9605403e-05 -389.36653 0 1070467 -389.36653 -389.36653 9.9475522e-05 9.0682345e-05 0.00010280673 0.00010493749 -389.36653 0 Loop time of 0.372336 on 1 procs for 560 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.365651225 -389.366530366 -389.366530366 Force two-norm initial, final = 0.482527 2.09274e-07 Force max component initial, final = 0.373636 1.26917e-07 Final line search alpha, max atom move = 1 1.26917e-07 Iterations, force evaluations = 560 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30422 | 0.30422 | 0.30422 | 0.0 | 81.71 Neigh | 0.015899 | 0.015899 | 0.015899 | 0.0 | 4.27 Comm | 0.012871 | 0.012871 | 0.012871 | 0.0 | 3.46 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.03 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.14 Other | | 0.03873 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14459 Ave neighs/atom = 124.647 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 : 1070467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070467 -389.37012 -389.37012 96.702454 111.70594 -11.44312 189.84454 -389.37012 0 1070500 -389.37045 -389.37045 4.2592649 19.356794 -24.689016 18.110017 -389.37045 0 1070600 -389.37051 -389.37051 -0.68440651 -4.4272336 4.3145293 -1.9405153 -389.37051 0 1070700 -389.37051 -389.37051 0.13950954 0.14601965 0.13239454 0.14011443 -389.37051 0 1070800 -389.37051 -389.37051 -0.010299078 -0.0055098052 -0.019462872 -0.0059245561 -389.37051 0 1070900 -389.37051 -389.37051 0.00036840533 -5.9632009e-05 -6.3790655e-05 0.0012286387 -389.37051 0 1070992 -389.37051 -389.37051 -9.1289644e-07 -3.9223739e-06 -1.5717712e-05 1.6901397e-05 -389.37051 0 Loop time of 0.346498 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 = -389.370116888 -389.370511556 -389.370511556 Force two-norm initial, final = 0.269306 2.84817e-08 Force max component initial, final = 0.229672 2.0445e-08 Final line search alpha, max atom move = 1 2.0445e-08 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27736 | 0.27736 | 0.27736 | 0.0 | 80.05 Neigh | 0.021561 | 0.021561 | 0.021561 | 0.0 | 6.22 Comm | 0.012235 | 0.012235 | 0.012235 | 0.0 | 3.53 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.13 Other | | 0.03482 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14459 Ave neighs/atom = 124.647 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 : 1070992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070992 -389.37163 -389.37163 64.059396 18.649517 -2.9572802 176.48595 -389.37163 0 1071000 -389.37176 -389.37176 3.36697 -3.4539017 -6.3928496 19.947661 -389.37176 0 1071100 -389.37193 -389.37193 4.9389218 6.6856558 3.8174192 4.3136903 -389.37193 0 1071200 -389.37193 -389.37193 -0.22216414 -0.13373674 -0.1148406 -0.41791509 -389.37193 0 1071300 -389.37193 -389.37193 -0.12229216 -0.19798297 -0.094704833 -0.074188668 -389.37193 0 1071400 -389.37193 -389.37193 -0.0050410194 0.014915304 -0.014752881 -0.015285481 -389.37193 0 1071500 -389.37193 -389.37193 -2.4371072e-05 -3.8296574e-05 -1.6339118e-05 -1.8477525e-05 -389.37193 0 1071545 -389.37193 -389.37193 3.3341211e-06 9.2078669e-07 1.4682654e-05 -5.6010771e-06 -389.37193 0 Loop time of 0.352709 on 1 procs for 553 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 = -389.371634695 -389.371932002 -389.371932002 Force two-norm initial, final = 0.216012 1.90866e-08 Force max component initial, final = 0.213551 1.77711e-08 Final line search alpha, max atom move = 1 1.77711e-08 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28755 | 0.28755 | 0.28755 | 0.0 | 81.53 Neigh | 0.016337 | 0.016337 | 0.016337 | 0.0 | 4.63 Comm | 0.012231 | 0.012231 | 0.012231 | 0.0 | 3.47 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.03 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.14 Other | | 0.03601 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 1071545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071545 -389.3702 -389.3702 79.907729 32.45387 8.6751627 198.59416 -389.3702 0 1071600 -389.37054 -389.37054 -8.328043 -9.3102416 -16.205419 0.53153211 -389.37054 0 1071700 -389.37058 -389.37058 -0.054914579 0.13291657 -0.2985247 0.00086439323 -389.37058 0 1071800 -389.37058 -389.37058 0.55977749 0.041395283 1.302637 0.33530017 -389.37058 0 1071900 -389.37058 -389.37058 0.044734035 0.65177017 -0.31828714 -0.19928092 -389.37058 0 1072000 -389.37058 -389.37058 0.0015343218 0.0044886013 0.0013011684 -0.0011868043 -389.37058 0 1072100 -389.37058 -389.37058 2.1307112e-06 1.5919118e-05 8.2201077e-06 -1.7747092e-05 -389.37058 0 1072200 -389.37058 -389.37058 2.7644778e-06 2.6783592e-06 2.5967995e-06 3.0182747e-06 -389.37058 0 1072286 -389.37058 -389.37058 -9.5686375e-08 -3.3667603e-08 -1.5963649e-07 -9.3755037e-08 -389.37058 0 Loop time of 0.456453 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 = -389.370196994 -389.370579259 -389.370579259 Force two-norm initial, final = 0.2448 2.45632e-10 Force max component initial, final = 0.240339 1.93257e-10 Final line search alpha, max atom move = 1 1.93257e-10 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36789 | 0.36789 | 0.36789 | 0.0 | 80.60 Neigh | 0.026506 | 0.026506 | 0.026506 | 0.0 | 5.81 Comm | 0.015956 | 0.015956 | 0.015956 | 0.0 | 3.50 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.13 Other | | 0.04535 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 1072286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072286 -389.3669 -389.3669 67.406875 -8.2963005 20.907775 189.60915 -389.3669 0 1072300 -389.36705 -389.36705 -12.609331 19.54164 -3.2561989 -54.113434 -389.36705 0 1072400 -389.36723 -389.36723 -0.0056611489 0.16097184 -0.11323223 -0.064723063 -389.36723 0 1072500 -389.36723 -389.36723 0.21367825 0.47670016 0.29186407 -0.12752947 -389.36723 0 1072600 -389.36723 -389.36723 0.14465807 0.15234978 0.31219865 -0.030574232 -389.36723 0 1072700 -389.36723 -389.36723 -0.0064191663 -0.0046317536 -0.04923098 0.034605234 -389.36723 0 1072800 -389.36723 -389.36723 -0.0035006711 -0.0043071445 -0.0032524296 -0.0029424391 -389.36723 0 1072900 -389.36723 -389.36723 -8.3236477e-05 -8.5397364e-05 -7.8953969e-05 -8.5358099e-05 -389.36723 0 1073000 -389.36723 -389.36723 7.4338492e-06 7.157319e-06 8.0602916e-06 7.0839368e-06 -389.36723 0 1073100 -389.36723 -389.36723 -1.7440095e-08 -2.6956557e-09 -1.6128879e-08 -3.3495751e-08 -389.36723 0 1073188 -389.36723 -389.36723 6.9801427e-09 6.7194203e-09 -1.5078054e-09 1.5728813e-08 -389.36723 0 Loop time of 0.583896 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 = -389.366900193 -389.367232409 -389.367232409 Force two-norm initial, final = 0.23205 2.13201e-11 Force max component initial, final = 0.229512 1.90348e-11 Final line search alpha, max atom move = 1 1.90348e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48218 | 0.48218 | 0.48218 | 0.0 | 82.58 Neigh | 0.018966 | 0.018966 | 0.018966 | 0.0 | 3.25 Comm | 0.019928 | 0.019928 | 0.019928 | 0.0 | 3.41 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.03 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.15 Other | | 0.06176 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 1073188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073188 -389.36537 -389.36537 -39.322447 -213.06849 30.936315 64.164835 -389.36537 0 1073200 -389.36552 -389.36552 -0.94817238 -1.6457458 -0.93275996 -0.2660114 -389.36552 0 1073300 -389.36552 -389.36552 0.05789428 -0.26227807 0.41020256 0.025758352 -389.36552 0 1073400 -389.36552 -389.36552 -0.041247585 -0.045029829 -0.040278295 -0.038434632 -389.36552 0 1073500 -389.36552 -389.36552 -7.002026e-05 -1.5216006e-05 -0.00047624256 0.00028139779 -389.36552 0 1073542 -389.36552 -389.36552 2.7975817e-08 8.9699465e-08 -3.1656471e-08 2.5884458e-08 -389.36552 0 Loop time of 0.218562 on 1 procs for 354 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.365374953 -389.365524397 -389.365524397 Force two-norm initial, final = 0.273848 6.18501e-09 Force max component initial, final = 0.257956 1.70575e-09 Final line search alpha, max atom move = 0.5 8.52874e-10 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18252 | 0.18252 | 0.18252 | 0.0 | 83.51 Neigh | 0.0058432 | 0.0058432 | 0.0058432 | 0.0 | 2.67 Comm | 0.0073519 | 0.0073519 | 0.0073519 | 0.0 | 3.36 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.03 Modify | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.13 Other | | 0.02249 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 1073542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073542 -389.36883 -389.36883 -83.363027 -237.9347 46.316379 -58.470756 -389.36883 0 1073600 -389.36913 -389.36913 -11.951783 -6.6746028 -15.841239 -13.339507 -389.36913 0 1073700 -389.36913 -389.36913 -0.10616724 -0.15188858 -0.052284963 -0.11432817 -389.36913 0 1073800 -389.36913 -389.36913 -0.0085675769 -0.0085205838 -0.0082503725 -0.0089317746 -389.36913 0 1073852 -389.36913 -389.36913 -0.0017064734 0.0063333644 -0.018608511 0.0071557264 -389.36913 0 Loop time of 0.191283 on 1 procs for 310 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 = -389.368829767 -389.369133031 -389.369133031 Force two-norm initial, final = 0.305148 2.63808e-05 Force max component initial, final = 0.288047 2.252e-05 Final line search alpha, max atom move = 1 2.252e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15679 | 0.15679 | 0.15679 | 0.0 | 81.97 Neigh | 0.0081429 | 0.0081429 | 0.0081429 | 0.0 | 4.26 Comm | 0.006598 | 0.006598 | 0.006598 | 0.0 | 3.45 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.14 Other | | 0.01943 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 26 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 : 1073852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073852 -389.3762 -389.3762 -66.960176 -138.22697 67.007448 -129.661 -389.3762 0 1073900 -389.37656 -389.37656 -0.58620376 -1.2966626 -2.8273111 2.3653625 -389.37656 0 1074000 -389.37658 -389.37658 -0.0025574521 0.16994007 -0.20585103 0.028238601 -389.37658 0 1074100 -389.37658 -389.37658 0.043138269 0.040249363 0.046962233 0.04220321 -389.37658 0 1074200 -389.37658 -389.37658 0.024470767 0.028646547 0.021911553 0.022854199 -389.37658 0 1074300 -389.37658 -389.37658 0.052729571 0.086674736 0.07688422 -0.0053702433 -389.37658 0 1074400 -389.37658 -389.37658 3.7168105e-05 4.2624766e-05 -4.9429511e-05 0.00011830906 -389.37658 0 1074500 -389.37658 -389.37658 9.6280772e-06 4.0809368e-05 3.8648269e-05 -5.0573405e-05 -389.37658 0 1074600 -389.37658 -389.37658 -2.9088773e-09 -2.7280208e-08 -3.5547189e-08 5.4100765e-08 -389.37658 0 1074665 -389.37658 -389.37658 2.1637275e-09 -9.3271073e-09 6.621494e-09 9.1967959e-09 -389.37658 0 Loop time of 0.485163 on 1 procs for 813 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 = -389.376195188 -389.376583456 -389.376583456 Force two-norm initial, final = 0.24753 1.99477e-11 Force max component initial, final = 0.167315 1.129e-11 Final line search alpha, max atom move = 1 1.129e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40259 | 0.40259 | 0.40259 | 0.0 | 82.98 Neigh | 0.016762 | 0.016762 | 0.016762 | 0.0 | 3.45 Comm | 0.016266 | 0.016266 | 0.016266 | 0.0 | 3.35 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.13 Other | | 0.04878 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 1074665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074665 -389.38506 -389.38506 -56.895983 -83.667165 80.178185 -167.19897 -389.38506 0 1074700 -389.38552 -389.38552 -1.8690663 -1.3284425 0.28337367 -4.5621301 -389.38552 0 1074800 -389.38558 -389.38558 -0.041591003 0.023314935 -0.041298659 -0.10678928 -389.38558 0 1074900 -389.38558 -389.38558 0.00092199844 0.0030312728 0.0012115268 -0.0014768043 -389.38558 0 1075000 -389.38558 -389.38558 6.4700157e-05 7.7733415e-05 5.4857013e-05 6.1510043e-05 -389.38558 0 1075100 -389.38558 -389.38558 3.6398816e-08 3.6282779e-08 3.7036007e-08 3.5877663e-08 -389.38558 0 1075146 -389.38558 -389.38558 6.4712567e-09 7.8713538e-09 6.4761681e-09 5.0662481e-09 -389.38558 0 Loop time of 0.306408 on 1 procs for 481 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 = -389.38505624 -389.385576454 -389.385576454 Force two-norm initial, final = 0.250645 1.52439e-11 Force max component initial, final = 0.202354 9.52555e-12 Final line search alpha, max atom move = 1 9.52555e-12 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24206 | 0.24206 | 0.24206 | 0.0 | 79.00 Neigh | 0.022976 | 0.022976 | 0.022976 | 0.0 | 7.50 Comm | 0.010914 | 0.010914 | 0.010914 | 0.0 | 3.56 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.13 Other | | 0.02997 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 1075146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075146 -389.39742 -389.39742 -118.83998 -188.49208 53.12033 -221.14819 -389.39742 0 1075200 -389.39839 -389.39839 -19.378642 -13.631556 -9.2251318 -35.279239 -389.39839 0 1075300 -389.39847 -389.39847 -1.5272076 -1.2436417 1.2198291 -4.5578102 -389.39847 0 1075400 -389.39847 -389.39847 -0.25904745 -0.63336749 -0.072648501 -0.071126369 -389.39847 0 1075500 -389.39847 -389.39847 -0.049989012 -0.0225342 -0.045961807 -0.08147103 -389.39847 0 1075600 -389.39847 -389.39847 -0.21441152 -0.23424306 -0.22881473 -0.18017676 -389.39847 0 1075648 -389.39847 -389.39847 -0.0018357188 -0.0017507365 -0.0018257689 -0.0019306509 -389.39847 0 Loop time of 0.315626 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 = -389.397416692 -389.398474837 -389.398474837 Force two-norm initial, final = 0.363161 4.15227e-06 Force max component initial, final = 0.267603 2.33641e-06 Final line search alpha, max atom move = 1 2.33641e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25074 | 0.25074 | 0.25074 | 0.0 | 79.44 Neigh | 0.021932 | 0.021932 | 0.021932 | 0.0 | 6.95 Comm | 0.011202 | 0.011202 | 0.011202 | 0.0 | 3.55 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.03 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.13 Other | | 0.03125 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 1075648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075648 -389.41625 -389.41625 -116.06143 -168.39359 38.228844 -218.01955 -389.41625 0 1075700 -389.41729 -389.41729 5.6010433 5.7793923 6.0710103 4.9527272 -389.41729 0 1075800 -389.4174 -389.4174 -0.44440846 -2.727966 -4.960754 6.3554946 -389.4174 0 1075900 -389.4174 -389.4174 -0.098714231 -0.55745902 1.1096883 -0.848372 -389.4174 0 1076000 -389.4174 -389.4174 -0.00063046716 0.0020083194 -0.0051452165 0.0012454956 -389.4174 0 1076074 -389.4174 -389.4174 0.00086657535 0.00093079849 0.0010262866 0.00064264096 -389.4174 0 Loop time of 0.271621 on 1 procs for 426 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.416254356 -389.417400577 -389.417400577 Force two-norm initial, final = 0.343025 3.38933e-06 Force max component initial, final = 0.263736 1.24081e-06 Final line search alpha, max atom move = 1 1.24081e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21767 | 0.21767 | 0.21767 | 0.0 | 80.14 Neigh | 0.016845 | 0.016845 | 0.016845 | 0.0 | 6.20 Comm | 0.009572 | 0.009572 | 0.009572 | 0.0 | 3.52 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.03 Modify | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.12 Other | | 0.02712 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 1076074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076074 -389.43768 -389.43768 -95.858079 -110.77229 9.7844669 -186.58642 -389.43768 0 1076100 -389.43839 -389.43839 1.9988069 8.0033961 8.7159505 -10.722926 -389.43839 0 1076200 -389.43859 -389.43859 -0.3370544 -0.36210038 -0.61823286 -0.030829971 -389.43859 0 1076300 -389.43859 -389.43859 -0.4682707 -0.075263386 -0.50062281 -0.82892592 -389.43859 0 1076400 -389.43859 -389.43859 -0.37887404 -0.63319269 0.08881404 -0.59224348 -389.43859 0 1076500 -389.43859 -389.43859 0.061134425 0.21115424 -0.061714793 0.033963827 -389.43859 0 1076600 -389.43859 -389.43859 0.00081048933 -9.0484394e-06 0.001469256 0.00097126048 -389.43859 0 1076700 -389.43859 -389.43859 -0.00020562247 -0.00026761645 -0.00010086711 -0.00024838384 -389.43859 0 1076800 -389.43859 -389.43859 1.5862403e-07 1.4894934e-07 3.8394497e-07 -5.7022226e-08 -389.43859 0 1076900 -389.43859 -389.43859 -1.3398308e-07 -1.2844786e-07 -2.1479338e-07 -5.870801e-08 -389.43859 0 1076951 -389.43859 -389.43859 -1.5157683e-09 -1.5729534e-09 -6.3493748e-09 3.3750234e-09 -389.43859 0 Loop time of 0.541914 on 1 procs for 877 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 = -389.437677414 -389.438588656 -389.438588656 Force two-norm initial, final = 0.269864 1.58934e-11 Force max component initial, final = 0.225639 7.67508e-12 Final line search alpha, max atom move = 1 7.67508e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44571 | 0.44571 | 0.44571 | 0.0 | 82.25 Neigh | 0.019099 | 0.019099 | 0.019099 | 0.0 | 3.52 Comm | 0.018734 | 0.018734 | 0.018734 | 0.0 | 3.46 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.14 Other | | 0.05745 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 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 : 1076951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076951 -389.45597 -389.45597 -103.47757 -96.413093 -24.946073 -189.07355 -389.45597 0 1077000 -389.45677 -389.45677 3.2457465 2.6013509 1.486019 5.6498696 -389.45677 0 1077100 -389.45701 -389.45701 -0.55224381 0.39946537 -1.3340559 -0.72214094 -389.45701 0 1077200 -389.45701 -389.45701 -0.31751789 -0.55848815 -0.3406044 -0.053461118 -389.45701 0 1077300 -389.45701 -389.45701 0.095536944 -0.045914394 0.12646444 0.20606079 -389.45701 0 1077400 -389.45701 -389.45701 0.0015561754 0.013631559 0.0034513955 -0.012414428 -389.45701 0 1077494 -389.45701 -389.45701 -9.4808854e-05 -0.00017986479 -0.00011866882 1.4107054e-05 -389.45701 0 Loop time of 0.343697 on 1 procs for 543 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.455972297 -389.457011878 -389.457011878 Force two-norm initial, final = 0.264591 2.61981e-07 Force max component initial, final = 0.228586 2.17357e-07 Final line search alpha, max atom move = 1 2.17357e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26642 | 0.26642 | 0.26642 | 0.0 | 77.52 Neigh | 0.030433 | 0.030433 | 0.030433 | 0.0 | 8.85 Comm | 0.012794 | 0.012794 | 0.012794 | 0.0 | 3.72 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.13 Other | | 0.03351 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 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 : 1077494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077494 -389.47013 -389.47013 -151.98587 -100.24001 -22.295735 -333.42185 -389.47013 0 1077500 -389.47077 -389.47077 151.94239 106.41251 57.457083 291.95757 -389.47077 0 1077600 -389.47311 -389.47311 37.856721 33.167642 50.342102 30.060421 -389.47311 0 1077700 -389.4733 -389.4733 1.9069898 1.942666 1.9752959 1.8030077 -389.4733 0 1077800 -389.4733 -389.4733 -0.044169323 -1.3201108 1.5488338 -0.361231 -389.4733 0 1077900 -389.4733 -389.4733 0.0025817442 -0.0071102595 0.0030990076 0.011756484 -389.4733 0 1078000 -389.4733 -389.4733 0.021305327 0.019810708 0.015300933 0.02880434 -389.4733 0 1078100 -389.4733 -389.4733 0.000278904 0.0011370648 0.00089921689 -0.0011995697 -389.4733 0 1078200 -389.4733 -389.4733 0.00021314744 9.9274339e-05 0.0010428216 -0.00050265366 -389.4733 0 1078300 -389.4733 -389.4733 5.939218e-08 -4.7363324e-07 2.1462529e-06 -1.4944432e-06 -389.4733 0 1078371 -389.4733 -389.4733 -9.9778595e-09 -1.1054573e-08 -1.2455339e-08 -6.423667e-09 -389.4733 0 Loop time of 0.572519 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.470129948 -389.473303777 -389.473303777 Force two-norm initial, final = 0.425863 2.61082e-11 Force max component initial, final = 0.402956 1.50357e-11 Final line search alpha, max atom move = 1 1.50357e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44996 | 0.44996 | 0.44996 | 0.0 | 78.59 Neigh | 0.044452 | 0.044452 | 0.044452 | 0.0 | 7.76 Comm | 0.02071 | 0.02071 | 0.02071 | 0.0 | 3.62 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.13 Other | | 0.05649 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14585 ave 14585 max 14585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14585 Ave neighs/atom = 125.733 Neighbor list builds = 140 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 : 1078371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078371 -389.48455 -389.48455 -129.2117 -65.600673 -7.2049087 -314.82951 -389.48455 0 1078400 -389.48551 -389.48551 20.905901 2.7968302 21.2603 38.660573 -389.48551 0 1078500 -389.48609 -389.48609 14.273907 31.014081 23.756625 -11.948986 -389.48609 0 1078600 -389.48613 -389.48613 -0.42261859 -1.3133152 0.41741483 -0.37195541 -389.48613 0 1078700 -389.48613 -389.48613 -0.19087046 -0.29994312 -0.40937479 0.13670654 -389.48613 0 1078800 -389.48613 -389.48613 0.11462083 0.25431998 0.24246405 -0.15292154 -389.48613 0 1078900 -389.48613 -389.48613 0.070717856 0.06623413 0.080214601 0.065704838 -389.48613 0 1079000 -389.48613 -389.48613 0.081977144 -0.048331299 0.029374583 0.26488815 -389.48613 0 1079100 -389.48613 -389.48613 -0.011391832 0.028172463 0.11805274 -0.1804007 -389.48613 0 1079200 -389.48613 -389.48613 0.0004541131 -0.0056414659 0.0038797787 0.0031240265 -389.48613 0 1079210 -389.48613 -389.48613 -0.00025258242 0.00016084544 -0.0021022418 0.0011836491 -389.48613 0 Loop time of 0.51832 on 1 procs for 839 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 = -389.484550458 -389.486126635 -389.486126635 Force two-norm initial, final = 0.391057 3.12383e-06 Force max component initial, final = 0.380198 2.53702e-06 Final line search alpha, max atom move = 1 2.53702e-06 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40952 | 0.40952 | 0.40952 | 0.0 | 79.01 Neigh | 0.038646 | 0.038646 | 0.038646 | 0.0 | 7.46 Comm | 0.018381 | 0.018381 | 0.018381 | 0.0 | 3.55 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.13 Other | | 0.05098 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14617 ave 14617 max 14617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14617 Ave neighs/atom = 126.009 Neighbor list builds = 124 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 : 1079210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079210 -389.48847 -389.48847 -45.185605 -20.628625 12.726117 -127.65431 -389.48847 0 1079300 -389.48861 -389.48861 11.296211 14.845993 5.8670879 13.175551 -389.48861 0 1079400 -389.48861 -389.48861 -0.18458682 -0.098847989 -0.5293809 0.074468421 -389.48861 0 1079500 -389.48861 -389.48861 -0.32229242 -0.49540202 -0.085028545 -0.38644669 -389.48861 0 1079600 -389.48861 -389.48861 0.00027908068 -0.010636457 -0.069209434 0.080683133 -389.48861 0 1079651 -389.48861 -389.48861 -0.0011105914 -0.001018063 -0.0010448869 -0.0012688243 -389.48861 0 Loop time of 0.273112 on 1 procs for 441 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 = -389.48846534 -389.488610059 -389.488610059 Force two-norm initial, final = 0.157717 2.91157e-06 Force max component initial, final = 0.154093 1.53183e-06 Final line search alpha, max atom move = 1 1.53183e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22298 | 0.22298 | 0.22298 | 0.0 | 81.64 Neigh | 0.012476 | 0.012476 | 0.012476 | 0.0 | 4.57 Comm | 0.0094273 | 0.0094273 | 0.0094273 | 0.0 | 3.45 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.13 Other | | 0.02779 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 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 : 1079651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079651 -389.47854 -389.47854 31.94644 13.271602 34.332437 48.235279 -389.47854 0 1079700 -389.47877 -389.47877 3.2196879 4.8997966 0.13857588 4.6206911 -389.47877 0 1079800 -389.47878 -389.47878 -1.1929019 -1.0057571 -1.7485218 -0.82442662 -389.47878 0 1079900 -389.47878 -389.47878 0.050774425 0.086044142 -0.0092316269 0.075510761 -389.47878 0 1080000 -389.47878 -389.47878 0.11516504 0.38993497 0.041548719 -0.085988557 -389.47878 0 1080017 -389.47878 -389.47878 -0.01497306 -0.033675853 0.011902964 -0.023146289 -389.47878 0 Loop time of 0.259167 on 1 procs for 366 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.478543001 -389.478775436 -389.478775436 Force two-norm initial, final = 0.0868811 6.22183e-05 Force max component initial, final = 0.0582188 4.06511e-05 Final line search alpha, max atom move = 1 4.06511e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20163 | 0.20163 | 0.20163 | 0.0 | 77.80 Neigh | 0.024391 | 0.024391 | 0.024391 | 0.0 | 9.41 Comm | 0.0080895 | 0.0080895 | 0.0080895 | 0.0 | 3.12 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.13 Other | | 0.02466 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14609 ave 14609 max 14609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14609 Ave neighs/atom = 125.94 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 : 1080017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080017 -389.45755 -389.45755 100.64338 50.646794 56.756657 194.52668 -389.45755 0 1080100 -389.4585 -389.4585 -2.243637 -15.465662 5.1716125 3.5631386 -389.4585 0 1080200 -389.45858 -389.45858 0.0049747622 -0.022685366 0.041644248 -0.0040345952 -389.45858 0 1080300 -389.45858 -389.45858 0.28891458 0.27936041 0.21467721 0.37270613 -389.45858 0 1080400 -389.45858 -389.45858 -0.018092646 -0.019546908 -0.016947471 -0.01778356 -389.45858 0 1080500 -389.45858 -389.45858 2.2304988e-07 -7.1841081e-06 4.0837343e-05 -3.2984086e-05 -389.45858 0 1080585 -389.45858 -389.45858 1.8504464e-07 7.5340707e-07 4.1576296e-06 -4.3559028e-06 -389.45858 0 Loop time of 0.4077 on 1 procs for 568 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 = -389.457548755 -389.45857756 -389.45857756 Force two-norm initial, final = 0.265055 9.98204e-09 Force max component initial, final = 0.234809 5.25713e-09 Final line search alpha, max atom move = 1 5.25713e-09 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31954 | 0.31954 | 0.31954 | 0.0 | 78.38 Neigh | 0.030659 | 0.030659 | 0.030659 | 0.0 | 7.52 Comm | 0.014685 | 0.014685 | 0.014685 | 0.0 | 3.60 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.15 Other | | 0.04213 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14609 ave 14609 max 14609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14609 Ave neighs/atom = 125.94 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 : 1080585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080585 -389.43053 -389.43053 151.61377 92.966146 63.605461 298.26971 -389.43053 0 1080600 -389.43183 -389.43183 52.755246 74.687866 85.373481 -1.7956085 -389.43183 0 1080700 -389.43253 -389.43253 1.0482665 1.6201562 4.2451844 -2.720541 -389.43253 0 1080800 -389.43256 -389.43256 3.3106769 5.9248273 2.5815774 1.4256261 -389.43256 0 1080900 -389.43256 -389.43256 -0.082608936 0.15722339 -0.34349806 -0.061552141 -389.43256 0 1080939 -389.43256 -389.43256 -0.0047688181 -0.017138092 -0.0094440322 0.01227567 -389.43256 0 Loop time of 0.244159 on 1 procs for 354 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 = -389.430526839 -389.432556822 -389.432556822 Force two-norm initial, final = 0.398993 3.06672e-05 Force max component initial, final = 0.360124 2.07028e-05 Final line search alpha, max atom move = 1 2.07028e-05 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1868 | 0.1868 | 0.1868 | 0.0 | 76.51 Neigh | 0.02469 | 0.02469 | 0.02469 | 0.0 | 10.11 Comm | 0.0090332 | 0.0090332 | 0.0090332 | 0.0 | 3.70 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.03 Modify | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.13 Other | | 0.02324 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14528 ave 14528 max 14528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14528 Ave neighs/atom = 125.241 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 : 1080939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080939 -389.40454 -389.40454 171.24266 136.44281 31.369837 345.91534 -389.40454 0 1081000 -389.40678 -389.40678 30.812977 92.442068 14.940767 -14.943904 -389.40678 0 1081100 -389.40711 -389.40711 1.9093221 1.5186967 1.8655092 2.3437604 -389.40711 0 1081200 -389.40712 -389.40712 -1.2187427 -0.80831046 -1.6090119 -1.2389058 -389.40712 0 1081300 -389.40712 -389.40712 -0.19393276 -0.29377476 -0.7070946 0.41907108 -389.40712 0 1081400 -389.40713 -389.40713 1.2219979 1.0121799 0.37555907 2.2782546 -389.40713 0 1081500 -389.40713 -389.40713 0.094876246 0.042830411 0.088430122 0.15336821 -389.40713 0 1081600 -389.40713 -389.40713 0.27119337 0.56107319 -0.10962459 0.36213153 -389.40713 0 1081670 -389.40713 -389.40713 0.012184748 0.038567568 -0.0037152118 0.001701888 -389.40713 0 Loop time of 0.545262 on 1 procs for 731 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 = -389.404541826 -389.407125709 -389.407125709 Force two-norm initial, final = 0.464217 5.74282e-05 Force max component initial, final = 0.41782 4.66091e-05 Final line search alpha, max atom move = 1 4.66091e-05 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42654 | 0.42654 | 0.42654 | 0.0 | 78.23 Neigh | 0.039722 | 0.039722 | 0.039722 | 0.0 | 7.28 Comm | 0.019868 | 0.019868 | 0.019868 | 0.0 | 3.64 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.14 Other | | 0.05823 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 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 : 1081670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081670 -389.38576 -389.38576 170.73315 187.73991 -5.9193964 330.37894 -389.38576 0 1081700 -389.38745 -389.38745 31.152487 7.2945005 63.453134 22.709826 -389.38745 0 1081800 -389.38787 -389.38787 -0.5088558 -0.95692425 -0.09323698 -0.47640617 -389.38787 0 1081900 -389.38788 -389.38788 -0.53976204 -0.72248103 -0.16374778 -0.7330573 -389.38788 0 1082000 -389.38788 -389.38788 -0.40680349 -0.48439935 -0.13977274 -0.59623838 -389.38788 0 1082100 -389.38788 -389.38788 0.041534573 -0.034498592 0.017723718 0.14137859 -389.38788 0 1082200 -389.38788 -389.38788 -7.3071251e-06 5.5557428e-05 8.9811015e-05 -0.00016728982 -389.38788 0 1082300 -389.38788 -389.38788 -7.24505e-06 -7.6801415e-06 -7.2174927e-06 -6.8375158e-06 -389.38788 0 1082400 -389.38788 -389.38788 -1.8671381e-07 -1.5887359e-07 -1.8145154e-07 -2.1981631e-07 -389.38788 0 1082500 -389.38788 -389.38788 -2.5290972e-09 7.3332643e-09 -6.2419755e-09 -8.6785802e-09 -389.38788 0 1082547 -389.38788 -389.38788 1.3935559e-09 4.4631742e-10 2.989186e-09 7.4516428e-10 -389.38788 0 Loop time of 0.620184 on 1 procs for 877 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 = -389.385757729 -389.387878122 -389.387878122 Force two-norm initial, final = 0.470954 5.13104e-12 Force max component initial, final = 0.399251 3.61476e-12 Final line search alpha, max atom move = 1 3.61476e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50374 | 0.50374 | 0.50374 | 0.0 | 81.22 Neigh | 0.025917 | 0.025917 | 0.025917 | 0.0 | 4.18 Comm | 0.021852 | 0.021852 | 0.021852 | 0.0 | 3.52 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.03 Modify | 0.0011516 | 0.0011516 | 0.0011516 | 0.0 | 0.19 Other | | 0.06733 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 1082547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082547 -389.37365 -389.37365 86.547156 101.84914 -65.075105 222.86744 -389.37365 0 1082600 -389.37452 -389.37452 -11.095787 -27.687004 -31.987432 26.387075 -389.37452 0 1082700 -389.37457 -389.37457 -1.4001573 -1.1189749 -1.7473791 -1.3341179 -389.37457 0 1082800 -389.37457 -389.37457 0.20512081 -0.61277651 0.62733954 0.60079942 -389.37457 0 1082900 -389.37457 -389.37457 0.89477166 0.31731514 1.1532671 1.2137328 -389.37457 0 1083000 -389.37457 -389.37457 0.045545001 0.040251284 0.052585776 0.043797943 -389.37457 0 1083008 -389.37457 -389.37457 0.0078046052 0.0056528446 0.0095047364 0.0082562346 -389.37457 0 Loop time of 0.327792 on 1 procs for 461 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.373645865 -389.374568144 -389.374568144 Force two-norm initial, final = 0.316023 1.82653e-05 Force max component initial, final = 0.269441 1.14957e-05 Final line search alpha, max atom move = 1 1.14957e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25999 | 0.25999 | 0.25999 | 0.0 | 79.31 Neigh | 0.021141 | 0.021141 | 0.021141 | 0.0 | 6.45 Comm | 0.011802 | 0.011802 | 0.011802 | 0.0 | 3.60 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.14 Other | | 0.03431 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083008 -389.3784 -389.3784 -142.51639 -73.256842 -109.06199 -245.23033 -389.3784 0 1083100 -389.37937 -389.37937 0.64892974 0.35650798 0.65320772 0.93707352 -389.37937 0 1083200 -389.37938 -389.37938 -0.53398571 -0.61577391 -0.44588763 -0.5402956 -389.37938 0 1083300 -389.37938 -389.37938 -0.088267982 -0.1863494 0.078939486 -0.15739403 -389.37938 0 1083400 -389.37938 -389.37938 0.056795639 0.056339868 0.05496678 0.059080271 -389.37938 0 1083500 -389.37938 -389.37938 5.3072972e-05 0.00018443035 -0.00012280835 9.7596913e-05 -389.37938 0 1083568 -389.37938 -389.37938 1.5812298e-05 9.6061669e-05 -0.000154171 0.00010554623 -389.37938 0 Loop time of 0.403468 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 = -389.378396438 -389.37937913 -389.37937913 Force two-norm initial, final = 0.343194 2.58782e-07 Force max component initial, final = 0.296534 1.86365e-07 Final line search alpha, max atom move = 1 1.86365e-07 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32692 | 0.32692 | 0.32692 | 0.0 | 81.03 Neigh | 0.018202 | 0.018202 | 0.018202 | 0.0 | 4.51 Comm | 0.014024 | 0.014024 | 0.014024 | 0.0 | 3.48 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.14 Other | | 0.04365 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14486 ave 14486 max 14486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14486 Ave neighs/atom = 124.879 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 : 1083568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083568 -389.36915 -389.36915 93.609874 89.366832 -55.558048 247.02084 -389.36915 0 1083600 -389.36995 -389.36995 18.775651 59.210282 4.865929 -7.7492571 -389.36995 0 1083700 -389.37005 -389.37005 -2.4847982 -2.0224024 -0.98692293 -4.4450693 -389.37005 0 1083800 -389.37005 -389.37005 0.14965936 0.12282167 0.18200644 0.14414996 -389.37005 0 1083830 -389.37005 -389.37005 0.0036316807 0.0037524647 -0.037555593 0.04469817 -389.37005 0 Loop time of 0.177111 on 1 procs for 262 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 = -389.369152555 -389.370049835 -389.370049835 Force two-norm initial, final = 0.332333 7.21295e-05 Force max component initial, final = 0.298609 5.40241e-05 Final line search alpha, max atom move = 1 5.40241e-05 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13639 | 0.13639 | 0.13639 | 0.0 | 77.01 Neigh | 0.016816 | 0.016816 | 0.016816 | 0.0 | 9.49 Comm | 0.0065296 | 0.0065296 | 0.0065296 | 0.0 | 3.69 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.03 Modify | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.13 Other | | 0.01709 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083830 -389.36231 -389.36231 117.13178 178.96495 -47.73832 220.16872 -389.36231 0 1083900 -389.36305 -389.36305 -6.2697127 -8.0708939 -2.1544288 -8.5838155 -389.36305 0 1084000 -389.36307 -389.36307 0.18974314 2.2358834 -1.2728357 -0.39381832 -389.36307 0 1084100 -389.36307 -389.36307 -0.11961494 -0.07325526 -0.14678552 -0.13880405 -389.36307 0 1084200 -389.36307 -389.36307 -0.00015073139 -7.1178662e-05 -0.00021788828 -0.00016312724 -389.36307 0 1084300 -389.36307 -389.36307 -5.0929871e-05 -5.3221549e-05 -4.8221851e-05 -5.1346213e-05 -389.36307 0 1084350 -389.36307 -389.36307 8.7810296e-11 -1.516356e-08 -6.8383197e-08 8.3810188e-08 -389.36307 0 Loop time of 0.351254 on 1 procs for 520 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 = -389.362312443 -389.363071583 -389.363071583 Force two-norm initial, final = 0.35445 2.42832e-10 Force max component initial, final = 0.266202 1.01328e-10 Final line search alpha, max atom move = 1 1.01328e-10 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28583 | 0.28583 | 0.28583 | 0.0 | 81.37 Neigh | 0.015215 | 0.015215 | 0.015215 | 0.0 | 4.33 Comm | 0.012281 | 0.012281 | 0.012281 | 0.0 | 3.50 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.14 Other | | 0.03736 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 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 : 1084350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084350 -389.36 -389.36 167.22884 293.35424 -30.649292 238.98158 -389.36 0 1084400 -389.36085 -389.36085 1.2237912 4.0070999 3.3039649 -3.6396911 -389.36085 0 1084500 -389.36089 -389.36089 -0.046926528 0.042426477 0.19945391 -0.38265998 -389.36089 0 1084600 -389.36089 -389.36089 0.074552536 0.081825038 -0.15054332 0.29237589 -389.36089 0 1084700 -389.36089 -389.36089 -0.084326907 -0.045081812 -0.1790099 -0.028889009 -389.36089 0 1084800 -389.36089 -389.36089 -0.0046147538 -0.0094246532 -0.012680987 0.0082613787 -389.36089 0 1084900 -389.36089 -389.36089 0.00056300613 0.00056090971 0.0014592723 -0.00033116358 -389.36089 0 1084933 -389.36089 -389.36089 -5.4153267e-05 -0.00020756855 -0.00042571706 0.00047082581 -389.36089 0 Loop time of 0.402423 on 1 procs for 583 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 = -389.359998998 -389.360889181 -389.360889181 Force two-norm initial, final = 0.464166 8.11168e-07 Force max component initial, final = 0.354766 5.69407e-07 Final line search alpha, max atom move = 1 5.69407e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33162 | 0.33162 | 0.33162 | 0.0 | 82.41 Neigh | 0.01275 | 0.01275 | 0.01275 | 0.0 | 3.17 Comm | 0.013742 | 0.013742 | 0.013742 | 0.0 | 3.41 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.15 Other | | 0.04358 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 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 : 1084933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084933 -389.36338 -389.36338 144.46173 232.86426 -18.288524 218.80946 -389.36338 0 1085000 -389.36397 -389.36397 0.1499722 2.3304136 -2.627164 0.74666697 -389.36397 0 1085100 -389.36401 -389.36401 0.26677618 0.25122698 0.37529837 0.17380319 -389.36401 0 1085200 -389.36401 -389.36401 0.28651726 0.38705256 0.22109761 0.2514016 -389.36401 0 1085300 -389.36401 -389.36401 -0.01994831 0.020258332 -0.052002379 -0.028100881 -389.36401 0 1085400 -389.36401 -389.36401 0.080907083 0.080094742 0.059751387 0.10287512 -389.36401 0 1085500 -389.36401 -389.36401 9.2210646e-06 -0.00037135671 0.00023228767 0.00016673224 -389.36401 0 1085600 -389.36401 -389.36401 -1.031123e-05 -1.5293957e-05 -4.6591227e-06 -1.098061e-05 -389.36401 0 1085693 -389.36401 -389.36401 1.1169638e-08 1.5882518e-07 -2.1671733e-06 2.041857e-06 -389.36401 0 Loop time of 0.547101 on 1 procs for 760 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 = -389.363378424 -389.364009292 -389.364009292 Force two-norm initial, final = 0.390595 3.6367e-09 Force max component initial, final = 0.281697 2.62295e-09 Final line search alpha, max atom move = 1 2.62295e-09 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44916 | 0.44916 | 0.44916 | 0.0 | 82.10 Neigh | 0.017351 | 0.017351 | 0.017351 | 0.0 | 3.17 Comm | 0.019345 | 0.019345 | 0.019345 | 0.0 | 3.54 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.14 Other | | 0.06033 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 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 : 1085693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085693 -389.36642 -389.36642 60.656558 25.294412 -10.427835 167.1031 -389.36642 0 1085700 -389.36653 -389.36653 -60.662346 -72.09813 -81.63477 -28.254136 -389.36653 0 1085800 -389.3667 -389.3667 -6.0200802 -8.3120984 -3.7700164 -5.978126 -389.3667 0 1085900 -389.3667 -389.3667 -0.0038147648 -0.076825708 -0.011647748 0.077029161 -389.3667 0 1085985 -389.3667 -389.3667 0.00010336061 -0.00033809881 -0.0020743854 0.0027225661 -389.3667 0 Loop time of 0.212004 on 1 procs for 292 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.3664208 -389.36670007 -389.36670007 Force two-norm initial, final = 0.206391 4.25115e-06 Force max component initial, final = 0.202198 3.29381e-06 Final line search alpha, max atom move = 1 3.29381e-06 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16952 | 0.16952 | 0.16952 | 0.0 | 79.96 Neigh | 0.011364 | 0.011364 | 0.011364 | 0.0 | 5.36 Comm | 0.0075781 | 0.0075781 | 0.0075781 | 0.0 | 3.57 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.13 Other | | 0.02322 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 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 : 1085985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085985 -389.36623 -389.36623 70.750187 25.786719 2.0342156 184.42963 -389.36623 0 1086000 -389.36643 -389.36643 -50.595143 -37.673992 -51.633996 -62.47744 -389.36643 0 1086100 -389.36657 -389.36657 1.6081945 5.8137554 -4.0058088 3.0166368 -389.36657 0 1086200 -389.36657 -389.36657 -0.53968951 -0.079278942 -1.3667122 -0.17307742 -389.36657 0 1086300 -389.36657 -389.36657 -0.2742674 -0.27854051 -0.2856646 -0.2585971 -389.36657 0 1086400 -389.36657 -389.36657 -0.15946298 -0.48428023 -0.17660334 0.18249463 -389.36657 0 1086500 -389.36657 -389.36657 0.0010913997 -0.0028268123 0.004851078 0.0012499334 -389.36657 0 1086528 -389.36657 -389.36657 0.00024245174 -0.002314957 0.0041504828 -0.0011081706 -389.36657 0 Loop time of 0.362214 on 1 procs for 543 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 = -389.366231869 -389.366567956 -389.366567956 Force two-norm initial, final = 0.226458 6.40924e-06 Force max component initial, final = 0.223196 5.02445e-06 Final line search alpha, max atom move = 1 5.02445e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29108 | 0.29108 | 0.29108 | 0.0 | 80.36 Neigh | 0.020826 | 0.020826 | 0.020826 | 0.0 | 5.75 Comm | 0.012905 | 0.012905 | 0.012905 | 0.0 | 3.56 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.03 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.13 Other | | 0.03685 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14459 Ave neighs/atom = 124.647 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 : 1086528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086528 -389.36377 -389.36377 83.707078 33.708613 16.227819 201.1848 -389.36377 0 1086600 -389.36414 -389.36414 -12.097799 -8.2955122 -9.9385156 -18.059371 -389.36414 0 1086700 -389.36418 -389.36418 -0.31941065 -0.3093938 -0.35278291 -0.29605526 -389.36418 0 1086800 -389.36418 -389.36418 -0.0014120461 0.016240422 -0.040907952 0.020431392 -389.36418 0 1086900 -389.36418 -389.36418 3.9685653e-06 0.0015290219 -0.001760284 0.00024316781 -389.36418 0 1087000 -389.36418 -389.36418 -1.1766378e-07 8.2542402e-07 -1.7550637e-06 5.7664832e-07 -389.36418 0 1087009 -389.36418 -389.36418 1.1169965e-08 3.7477031e-08 3.4872206e-07 -3.526892e-07 -389.36418 0 Loop time of 0.313472 on 1 procs for 481 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 = -389.363773926 -389.364176035 -389.364176035 Force two-norm initial, final = 0.248667 6.94443e-10 Force max component initial, final = 0.243517 4.26811e-10 Final line search alpha, max atom move = 1 4.26811e-10 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24564 | 0.24564 | 0.24564 | 0.0 | 78.36 Neigh | 0.024348 | 0.024348 | 0.024348 | 0.0 | 7.77 Comm | 0.011361 | 0.011361 | 0.011361 | 0.0 | 3.62 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.12 Other | | 0.03165 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14475 ave 14475 max 14475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14475 Ave neighs/atom = 124.784 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 : 1087009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087009 -389.36122 -389.36122 12.057001 -119.06689 29.111126 126.12677 -389.36122 0 1087100 -389.36138 -389.36138 -0.51864727 -0.72120376 -0.3569511 -0.47778695 -389.36138 0 1087200 -389.36138 -389.36138 -0.099519213 0.02371262 -0.27035302 -0.051917238 -389.36138 0 1087300 -389.36138 -389.36138 0.087219194 0.084364419 0.092274271 0.08501889 -389.36138 0 1087400 -389.36138 -389.36138 0.0054909059 0.0058243303 -0.0039249357 0.014573323 -389.36138 0 1087412 -389.36138 -389.36138 6.2913176e-06 5.4568147e-05 0.00014122964 -0.00017692383 -389.36138 0 Loop time of 0.246197 on 1 procs for 403 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 = -389.361218324 -389.361378816 -389.361378816 Force two-norm initial, final = 0.214121 1.95512e-06 Force max component initial, final = 0.152699 5.10733e-07 Final line search alpha, max atom move = 1 5.10733e-07 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20311 | 0.20311 | 0.20311 | 0.0 | 82.50 Neigh | 0.0096321 | 0.0096321 | 0.0096321 | 0.0 | 3.91 Comm | 0.0082288 | 0.0082288 | 0.0082288 | 0.0 | 3.34 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.14 Other | | 0.02483 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 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 : 1087412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087412 -389.36281 -389.36281 -75.845095 -252.8206 43.562798 -18.277479 -389.36281 0 1087500 -389.36305 -389.36305 0.29061826 -0.13519965 1.10151 -0.094455558 -389.36305 0 1087600 -389.36305 -389.36305 -0.46554684 -0.38019836 -0.46271355 -0.55372859 -389.36305 0 1087700 -389.36305 -389.36305 -0.081042071 0.093130708 -0.48173614 0.14547922 -389.36305 0 1087800 -389.36305 -389.36305 0.0054288846 -0.010608836 -0.0005261369 0.027421627 -389.36305 0 1087900 -389.36305 -389.36305 0.00021419628 0.00031599606 0.00028293436 4.3658417e-05 -389.36305 0 1088000 -389.36305 -389.36305 6.37635e-07 4.9714973e-08 1.5621577e-05 -1.3758387e-05 -389.36305 0 1088100 -389.36305 -389.36305 1.6644247e-08 -9.5881473e-08 2.0184834e-07 -5.6034124e-08 -389.36305 0 1088129 -389.36305 -389.36305 -3.3115762e-09 -8.842332e-09 2.8572179e-08 -2.9664575e-08 -389.36305 0 Loop time of 0.429885 on 1 procs for 717 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 = -389.362806771 -389.363049051 -389.363049051 Force two-norm initial, final = 0.314088 8.85036e-11 Force max component initial, final = 0.306105 3.59107e-11 Final line search alpha, max atom move = 1 3.59107e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36609 | 0.36609 | 0.36609 | 0.0 | 85.16 Neigh | 0.0041749 | 0.0041749 | 0.0041749 | 0.0 | 0.97 Comm | 0.014056 | 0.014056 | 0.014056 | 0.0 | 3.27 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.14 Other | | 0.04483 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 1088129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088129 -389.36949 -389.36949 -75.792788 -181.97427 63.776953 -109.18105 -389.36949 0 1088200 -389.36986 -389.36986 3.3081843 10.426239 -3.0117995 2.5101139 -389.36986 0 1088300 -389.36986 -389.36986 -0.18191147 -0.4393167 0.5572396 -0.66365732 -389.36986 0 1088400 -389.36986 -389.36986 0.0028724713 -0.0033180542 0.009213499 0.0027219693 -389.36986 0 1088467 -389.36986 -389.36986 -0.00021142796 -0.00024892908 -0.00020275649 -0.00018259831 -389.36986 0 Loop time of 0.213688 on 1 procs for 338 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 = -389.369493944 -389.369863758 -389.369863758 Force two-norm initial, final = 0.27213 4.62223e-07 Force max component initial, final = 0.220298 3.01374e-07 Final line search alpha, max atom move = 1 3.01374e-07 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17475 | 0.17475 | 0.17475 | 0.0 | 81.78 Neigh | 0.0098884 | 0.0098884 | 0.0098884 | 0.0 | 4.63 Comm | 0.0073085 | 0.0073085 | 0.0073085 | 0.0 | 3.42 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.03 Modify | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.14 Other | | 0.0214 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 1088467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088467 -389.37883 -389.37883 -49.080258 -79.747418 85.59909 -153.09245 -389.37883 0 1088500 -389.37922 -389.37922 -3.4512647 -5.0535857 -1.3352513 -3.964957 -389.37922 0 1088600 -389.37927 -389.37927 2.8328112 2.0378047 3.5515203 2.9091085 -389.37927 0 1088700 -389.37927 -389.37927 0.045099993 0.035093906 0.19680742 -0.096601346 -389.37927 0 1088800 -389.37927 -389.37927 -1.9127869e-05 -5.0383399e-05 0.00019147119 -0.0001984714 -389.37927 0 1088900 -389.37927 -389.37927 6.3405665e-06 4.0153923e-06 6.3079237e-06 8.6983837e-06 -389.37927 0 1088908 -389.37927 -389.37927 1.9320962e-06 5.4599294e-06 -3.8614594e-06 4.1978184e-06 -389.37927 0 Loop time of 0.278006 on 1 procs for 441 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 = -389.378833696 -389.379273135 -389.379273135 Force two-norm initial, final = 0.237397 1.07945e-08 Force max component initial, final = 0.185305 6.60834e-09 Final line search alpha, max atom move = 1 6.60834e-09 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22803 | 0.22803 | 0.22803 | 0.0 | 82.02 Neigh | 0.012187 | 0.012187 | 0.012187 | 0.0 | 4.38 Comm | 0.009455 | 0.009455 | 0.009455 | 0.0 | 3.40 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.13 Other | | 0.0279 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 36 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 : 1088908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088908 -389.38966 -389.38966 -75.221771 -108.54002 76.235041 -193.36033 -389.38966 0 1089000 -389.39041 -389.39041 3.0523516 2.6521754 2.9440067 3.5608727 -389.39041 0 1089100 -389.39041 -389.39041 -0.017189081 -0.22419673 0.12572211 0.046907381 -389.39041 0 1089200 -389.39041 -389.39041 -0.0053776991 -0.11731902 -0.012957301 0.11414322 -389.39041 0 1089245 -389.39041 -389.39041 4.9011441e-05 3.5223463e-05 0.00038606796 -0.0002742571 -389.39041 0 Loop time of 0.211905 on 1 procs for 337 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.389660139 -389.390410133 -389.390410133 Force two-norm initial, final = 0.288813 9.3181e-07 Force max component initial, final = 0.234014 4.67025e-07 Final line search alpha, max atom move = 1 4.67025e-07 Iterations, force evaluations = 337 673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16972 | 0.16972 | 0.16972 | 0.0 | 80.09 Neigh | 0.013929 | 0.013929 | 0.013929 | 0.0 | 6.57 Comm | 0.0074086 | 0.0074086 | 0.0074086 | 0.0 | 3.50 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.02 Modify | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.13 Other | | 0.02052 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 1089245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089245 -389.40565 -389.40565 -132.77147 -197.60736 35.454003 -236.16106 -389.40565 0 1089300 -389.4069 -389.4069 17.923849 50.814186 -4.6990338 7.6563953 -389.4069 0 1089400 -389.40695 -389.40695 0.11425682 0.90348086 -0.46528792 -0.095422482 -389.40695 0 1089500 -389.40695 -389.40695 -0.19959742 -0.18569441 -0.18822837 -0.22486947 -389.40695 0 1089600 -389.40695 -389.40695 -3.2324938e-05 -0.028271125 -0.00078281693 0.028956967 -389.40695 0 1089700 -389.40695 -389.40695 0.014058927 0.093839011 -0.074179419 0.02251719 -389.40695 0 1089800 -389.40695 -389.40695 0.0022263121 0.0028323419 0.0013534282 0.0024931663 -389.40695 0 1089816 -389.40695 -389.40695 0.00215995 0.00074420347 0.0027392753 0.0029963712 -389.40695 0 Loop time of 0.361432 on 1 procs for 571 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 = -389.405650224 -389.406953675 -389.406953675 Force two-norm initial, final = 0.381585 5.00522e-06 Force max component initial, final = 0.285748 3.62592e-06 Final line search alpha, max atom move = 1 3.62592e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29664 | 0.29664 | 0.29664 | 0.0 | 82.07 Neigh | 0.015003 | 0.015003 | 0.015003 | 0.0 | 4.15 Comm | 0.012196 | 0.012196 | 0.012196 | 0.0 | 3.37 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.13 Other | | 0.03703 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 1089816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089816 -389.42681 -389.42681 -127.18647 -159.78739 2.0847199 -223.85673 -389.42681 0 1089900 -389.42805 -389.42805 7.0491862 39.216216 -27.778818 9.7101608 -389.42805 0 1090000 -389.42806 -389.42806 -0.86977434 2.0337298 -3.3316879 -1.3113649 -389.42806 0 1090100 -389.42807 -389.42807 -0.39819544 -0.10130933 -0.23910463 -0.85417236 -389.42807 0 1090200 -389.42807 -389.42807 -0.018012655 -0.35372784 0.2271075 0.072582377 -389.42807 0 1090300 -389.42807 -389.42807 -0.0095668133 -0.0095797222 -0.010623829 -0.0084968893 -389.42807 0 1090307 -389.42807 -389.42807 0.00046524934 0.00058771632 0.00043860861 0.0003694231 -389.42807 0 Loop time of 0.358752 on 1 procs for 491 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.426807679 -389.428065611 -389.428065611 Force two-norm initial, final = 0.340242 1.19542e-06 Force max component initial, final = 0.270763 7.1066e-07 Final line search alpha, max atom move = 1 7.1066e-07 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27515 | 0.27515 | 0.27515 | 0.0 | 76.70 Neigh | 0.028529 | 0.028529 | 0.028529 | 0.0 | 7.95 Comm | 0.011768 | 0.011768 | 0.011768 | 0.0 | 3.28 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.04 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.11 Other | | 0.04274 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 1090307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090307 -389.4474 -389.4474 -116.74464 -121.69035 -31.885712 -196.65785 -389.4474 0 1090400 -389.44848 -389.44848 15.980748 -0.67889431 26.036011 22.585126 -389.44848 0 1090500 -389.44849 -389.44849 -0.76376916 -1.9552752 -0.38226788 0.046235629 -389.44849 0 1090600 -389.44849 -389.44849 -0.049530443 -0.10987987 0.026810346 -0.065521809 -389.44849 0 1090700 -389.44849 -389.44849 0.01026069 0.018407002 0.014098125 -0.0017230585 -389.44849 0 1090800 -389.44849 -389.44849 0.0027821597 0.002694593 0.002938229 0.002713657 -389.44849 0 1090818 -389.44849 -389.44849 -7.6339884e-05 -8.2900517e-05 -3.0498983e-05 -0.00011562015 -389.44849 0 Loop time of 0.323543 on 1 procs for 511 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 = -389.447404967 -389.448492009 -389.448492009 Force two-norm initial, final = 0.289921 6.91668e-07 Force max component initial, final = 0.237785 1.51365e-07 Final line search alpha, max atom move = 1 1.51365e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25682 | 0.25682 | 0.25682 | 0.0 | 79.38 Neigh | 0.024015 | 0.024015 | 0.024015 | 0.0 | 7.42 Comm | 0.01141 | 0.01141 | 0.01141 | 0.0 | 3.53 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.12 Other | | 0.03084 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 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 : 1090818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090818 -389.46381 -389.46381 -147.20933 -111.22682 -31.123038 -299.27812 -389.46381 0 1090900 -389.46631 -389.46631 7.1252791 -31.399403 24.959637 27.815604 -389.46631 0 1091000 -389.46645 -389.46645 -14.226354 -20.478814 -20.98815 -1.212099 -389.46645 0 1091100 -389.46646 -389.46646 -0.15186861 -0.14992416 -0.065998995 -0.23968266 -389.46646 0 1091200 -389.46646 -389.46646 -0.096401266 -0.12907721 -0.056994419 -0.10313217 -389.46646 0 1091300 -389.46646 -389.46646 0.0021778213 0.0013594261 0.0045546785 0.00061935926 -389.46646 0 1091400 -389.46646 -389.46646 0.0025146786 0.0025269097 0.002631614 0.0023855121 -389.46646 0 1091439 -389.46646 -389.46646 -0.0023720825 -0.0030348181 -0.0018051136 -0.0022763159 -389.46646 0 Loop time of 0.433893 on 1 procs for 621 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 = -389.463813785 -389.466464097 -389.466464097 Force two-norm initial, final = 0.393223 5.14207e-06 Force max component initial, final = 0.361749 3.6649e-06 Final line search alpha, max atom move = 1 3.6649e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34208 | 0.34208 | 0.34208 | 0.0 | 78.84 Neigh | 0.032681 | 0.032681 | 0.032681 | 0.0 | 7.53 Comm | 0.015414 | 0.015414 | 0.015414 | 0.0 | 3.55 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.13 Other | | 0.04305 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14545 ave 14545 max 14545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14545 Ave neighs/atom = 125.388 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 : 1091439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091439 -389.48077 -389.48077 -167.39454 -92.36119 -17.303982 -392.51845 -389.48077 0 1091500 -389.48333 -389.48333 26.882095 33.57519 3.4004871 43.670608 -389.48333 0 1091600 -389.48377 -389.48377 -2.8303014 -2.2974951 -3.5285114 -2.6648978 -389.48377 0 1091700 -389.48377 -389.48377 -0.31412411 -0.67834705 -0.55331778 0.28929251 -389.48377 0 1091800 -389.48377 -389.48377 -0.096392972 -0.049931935 -0.056192449 -0.18305453 -389.48377 0 1091900 -389.48377 -389.48377 -0.0033982011 -0.0075002629 -0.00044777026 -0.0022465702 -389.48377 0 1091979 -389.48377 -389.48377 1.0242719e-06 4.8657346e-06 -3.1044672e-06 1.3115483e-06 -389.48377 0 Loop time of 0.374215 on 1 procs for 540 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 = -389.480771668 -389.483772365 -389.483772365 Force two-norm initial, final = 0.491684 1.089e-07 Force max component initial, final = 0.474127 2.8471e-08 Final line search alpha, max atom move = 1 2.8471e-08 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29539 | 0.29539 | 0.29539 | 0.0 | 78.94 Neigh | 0.02814 | 0.02814 | 0.02814 | 0.0 | 7.52 Comm | 0.013093 | 0.013093 | 0.013093 | 0.0 | 3.50 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.03 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.13 Other | | 0.03699 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14607 ave 14607 max 14607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14607 Ave neighs/atom = 125.922 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 : 1091979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091979 -389.49256 -389.49256 -89.354609 -41.524098 1.4276111 -227.96734 -389.49256 0 1092000 -389.49294 -389.49294 -62.566308 -59.596589 -23.497535 -104.6048 -389.49294 0 1092100 -389.49314 -389.49314 -0.81171249 -1.55102 -1.1650983 0.28098077 -389.49314 0 1092200 -389.49315 -389.49315 1.5211002 1.3963272 1.3653678 1.8016057 -389.49315 0 1092300 -389.49315 -389.49315 0.1845801 0.28507108 0.39110808 -0.12243887 -389.49315 0 1092400 -389.49315 -389.49315 0.038836961 0.057315619 0.033254198 0.025941066 -389.49315 0 1092500 -389.49315 -389.49315 0.072853786 0.039016222 0.10734202 0.072203119 -389.49315 0 1092600 -389.49315 -389.49315 0.11915385 0.044923513 0.29479329 0.017744744 -389.49315 0 1092700 -389.49315 -389.49315 0.19620378 0.17393326 0.21740616 0.19727191 -389.49315 0 1092800 -389.49315 -389.49315 0.00024065283 0.00017156406 0.00059079073 -4.0396296e-05 -389.49315 0 1092900 -389.49315 -389.49315 0.00059661095 0.00069855169 0.00031735178 0.00077392937 -389.49315 0 1093000 -389.49315 -389.49315 2.7041267e-05 2.0376958e-05 3.0983026e-05 2.9763818e-05 -389.49315 0 1093100 -389.49315 -389.49315 -3.6579868e-07 -3.6609438e-07 -4.3925961e-07 -2.9204206e-07 -389.49315 0 1093181 -389.49315 -389.49315 2.2105198e-08 1.29699e-08 2.2078076e-08 3.1267617e-08 -389.49315 0 Loop time of 0.753373 on 1 procs for 1202 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 = -389.49255907 -389.493147719 -389.493147719 Force two-norm initial, final = 0.281298 5.10591e-11 Force max component initial, final = 0.275195 3.77549e-11 Final line search alpha, max atom move = 1 3.77549e-11 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6277 | 0.6277 | 0.6277 | 0.0 | 83.32 Neigh | 0.022724 | 0.022724 | 0.022724 | 0.0 | 3.02 Comm | 0.024917 | 0.024917 | 0.024917 | 0.0 | 3.31 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.03 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.14 Other | | 0.07674 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 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 : 1093181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093181 -389.48997 -389.48997 -8.5091181 -5.572414 22.32217 -42.27711 -389.48997 0 1093200 -389.49002 -389.49002 0.8937999 0.33746154 1.9465117 0.39742645 -389.49002 0 1093300 -389.49002 -389.49002 0.0021351579 0.0024193097 0.0030210651 0.00096509897 -389.49002 0 1093400 -389.49002 -389.49002 -5.3632189e-06 3.4458555e-05 3.8384187e-05 -8.8932398e-05 -389.49002 0 1093495 -389.49002 -389.49002 7.2928059e-08 -1.7208743e-07 1.5232346e-07 2.3854815e-07 -389.49002 0 Loop time of 0.204777 on 1 procs for 314 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 = -389.48997227 -389.490021923 -389.490021923 Force two-norm initial, final = 0.0629394 1.55112e-08 Force max component initial, final = 0.0510238 3.98568e-09 Final line search alpha, max atom move = 1 3.98568e-09 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.172 | 0.172 | 0.172 | 0.0 | 84.00 Neigh | 0.0042446 | 0.0042446 | 0.0042446 | 0.0 | 2.07 Comm | 0.0066097 | 0.0066097 | 0.0066097 | 0.0 | 3.23 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.03 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.16 Other | | 0.02154 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093495 -389.47401 -389.47401 63.480771 26.336985 44.051442 120.05389 -389.47401 0 1093500 -389.47432 -389.47432 -5.8493673 -47.01038 -20.349804 49.812082 -389.47432 0 1093600 -389.4745 -389.4745 -0.38158292 0.19541155 -0.21436574 -1.1257946 -389.4745 0 1093700 -389.4745 -389.4745 0.25550389 0.34383663 0.23072486 0.19195017 -389.4745 0 1093800 -389.4745 -389.4745 0.093014876 0.23845581 0.016272108 0.024316711 -389.4745 0 1093900 -389.4745 -389.4745 -0.012205946 0.044070884 -0.046013211 -0.034675511 -389.4745 0 1093978 -389.4745 -389.4745 0.0050519811 0.0039817603 0.005084607 0.0060895758 -389.4745 0 Loop time of 0.320401 on 1 procs for 483 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.474006582 -389.474503065 -389.474503065 Force two-norm initial, final = 0.169299 1.32006e-05 Force max component initial, final = 0.14489 7.34873e-06 Final line search alpha, max atom move = 1 7.34873e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25631 | 0.25631 | 0.25631 | 0.0 | 80.00 Neigh | 0.020195 | 0.020195 | 0.020195 | 0.0 | 6.30 Comm | 0.011358 | 0.011358 | 0.011358 | 0.0 | 3.55 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.12 Other | | 0.03204 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14607 ave 14607 max 14607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14607 Ave neighs/atom = 125.922 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 : 1093978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093978 -389.44848 -389.44848 117.82419 56.468083 52.313489 244.69099 -389.44848 0 1094000 -389.44954 -389.44954 -22.191543 8.9467238 9.6143597 -85.135713 -389.44954 0 1094100 -389.44983 -389.44983 -4.6317165 6.3205069 -13.86711 -6.3485464 -389.44983 0 1094200 -389.44984 -389.44984 4.8095111 5.2181531 5.1950592 4.0153212 -389.44984 0 1094300 -389.44984 -389.44984 -0.00072521281 -0.00031439791 -0.0030467065 0.0011854659 -389.44984 0 1094400 -389.44984 -389.44984 0.00011489708 0.00011438002 0.00011809697 0.00011221425 -389.44984 0 1094500 -389.44984 -389.44984 -9.0003736e-08 -6.0261779e-09 -1.1335286e-07 -1.5063217e-07 -389.44984 0 1094600 -389.44984 -389.44984 -7.1291707e-09 -8.3665469e-09 -7.1975908e-09 -5.8233744e-09 -389.44984 0 1094615 -389.44984 -389.44984 2.3665709e-09 4.7410913e-09 -1.7465974e-09 4.1052188e-09 -389.44984 0 Loop time of 0.418665 on 1 procs for 637 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 = -389.44847792 -389.449843345 -389.449843345 Force two-norm initial, final = 0.322904 1.54671e-11 Force max component initial, final = 0.295354 5.725e-12 Final line search alpha, max atom move = 1 5.725e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33017 | 0.33017 | 0.33017 | 0.0 | 78.86 Neigh | 0.03194 | 0.03194 | 0.03194 | 0.0 | 7.63 Comm | 0.015063 | 0.015063 | 0.015063 | 0.0 | 3.60 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.13 Other | | 0.04083 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14575 ave 14575 max 14575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14575 Ave neighs/atom = 125.647 Neighbor list builds = 104 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 : 1094615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094615 -389.41982 -389.41982 136.44311 76.623212 17.026408 315.67971 -389.41982 0 1094700 -389.42192 -389.42192 0.97851611 0.15152331 1.6342038 1.1498212 -389.42192 0 1094800 -389.42193 -389.42193 -0.75288872 -0.97638762 -0.98095066 -0.30132788 -389.42193 0 1094900 -389.42193 -389.42193 -0.184677 -0.57677223 -0.0094842469 0.032225468 -389.42193 0 1095000 -389.42193 -389.42193 -0.14999971 0.078426743 -0.44768374 -0.080742126 -389.42193 0 1095100 -389.42193 -389.42193 -0.0053202989 -0.019119244 -0.024767971 0.027926318 -389.42193 0 1095200 -389.42193 -389.42193 -0.0045266979 -0.0044905921 0.01498066 -0.024070162 -389.42193 0 1095299 -389.42193 -389.42193 0.019777071 0.024306707 0.0062072473 0.028817258 -389.42193 0 Loop time of 0.440393 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.419815878 -389.421926345 -389.421926345 Force two-norm initial, final = 0.406346 4.627e-05 Force max component initial, final = 0.381152 3.47847e-05 Final line search alpha, max atom move = 1 3.47847e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3589 | 0.3589 | 0.3589 | 0.0 | 81.49 Neigh | 0.021089 | 0.021089 | 0.021089 | 0.0 | 4.79 Comm | 0.015062 | 0.015062 | 0.015062 | 0.0 | 3.42 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.14 Other | | 0.04464 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14548 ave 14548 max 14548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14548 Ave neighs/atom = 125.414 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 : 1095299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095299 -389.39532 -389.39532 164.22989 142.2072 -7.7455414 358.228 -389.39532 0 1095300 -389.39538 -389.39538 -111.51927 -126.75933 -211.18358 3.3850854 -389.39538 0 1095400 -389.39786 -389.39786 -32.869302 -22.650459 -60.315443 -15.642005 -389.39786 0 1095500 -389.39789 -389.39789 0.09606556 -0.029195648 0.12525535 0.19213698 -389.39789 0 1095600 -389.39789 -389.39789 0.084179732 0.24828465 0.056633393 -0.052378849 -389.39789 0 1095700 -389.39789 -389.39789 -0.083131974 -0.089807968 -0.060462203 -0.099125751 -389.39789 0 1095800 -389.39789 -389.39789 -0.055325985 -0.036051906 -0.059038777 -0.070887273 -389.39789 0 1095900 -389.39789 -389.39789 -0.13742462 -0.18262392 -0.13119846 -0.098451483 -389.39789 0 1096000 -389.39789 -389.39789 -0.0041360787 0.001399993 -0.0065893798 -0.0072188491 -389.39789 0 1096100 -389.39789 -389.39789 -7.5139062e-05 -0.00019013163 0.00010370312 -0.00013898867 -389.39789 0 1096200 -389.39789 -389.39789 -9.4766382e-06 -7.8891648e-06 -1.1920149e-05 -8.6206003e-06 -389.39789 0 1096211 -389.39789 -389.39789 5.0136419e-06 5.4166227e-06 4.0388887e-06 5.5854144e-06 -389.39789 0 Loop time of 0.578113 on 1 procs for 912 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 = -389.395316876 -389.39789367 -389.39789367 Force two-norm initial, final = 0.478126 1.06035e-08 Force max component initial, final = 0.432698 6.74481e-09 Final line search alpha, max atom move = 1 6.74481e-09 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46566 | 0.46566 | 0.46566 | 0.0 | 80.55 Neigh | 0.033925 | 0.033925 | 0.033925 | 0.0 | 5.87 Comm | 0.020108 | 0.020108 | 0.020108 | 0.0 | 3.48 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.03 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.13 Other | | 0.05747 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14496 ave 14496 max 14496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14496 Ave neighs/atom = 124.966 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 : 1096211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096211 -389.37993 -389.37993 165.66064 186.2007 -24.219133 335.00035 -389.37993 0 1096300 -389.38182 -389.38182 -2.9294575 -10.225058 -11.188853 12.625538 -389.38182 0 1096400 -389.3819 -389.3819 0.098538388 -0.6920906 1.7153479 -0.72764214 -389.3819 0 1096500 -389.3819 -389.3819 0.00015656215 0.0029826254 -0.0013257809 -0.0011871581 -389.3819 0 1096579 -389.3819 -389.3819 -5.5133245e-05 -0.0001395319 -8.2715698e-05 5.684786e-05 -389.3819 0 Loop time of 0.262381 on 1 procs for 368 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 = -389.379929398 -389.381904348 -389.381904348 Force two-norm initial, final = 0.474708 3.84779e-07 Force max component initial, final = 0.404839 1.68668e-07 Final line search alpha, max atom move = 1 1.68668e-07 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20008 | 0.20008 | 0.20008 | 0.0 | 76.25 Neigh | 0.026728 | 0.026728 | 0.026728 | 0.0 | 10.19 Comm | 0.0097718 | 0.0097718 | 0.0097718 | 0.0 | 3.72 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.14 Other | | 0.02539 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14512 ave 14512 max 14512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14512 Ave neighs/atom = 125.103 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 : 1096579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096579 -389.36995 -389.36995 72.134696 71.138046 -72.362071 217.62811 -389.36995 0 1096600 -389.3706 -389.3706 48.416491 60.329195 2.2465023 82.673775 -389.3706 0 1096700 -389.37074 -389.37074 -0.66663157 -2.1453234 -0.50752896 0.65295768 -389.37074 0 1096800 -389.37074 -389.37074 -0.044528744 -0.017764867 -0.086566093 -0.029255272 -389.37074 0 1096900 -389.37074 -389.37074 0.00039644744 0.00021184513 0.00022236437 0.00075513281 -389.37074 0 1097000 -389.37074 -389.37074 -2.1800728e-06 -2.7787971e-06 -1.4517727e-06 -2.3096488e-06 -389.37074 0 1097027 -389.37074 -389.37074 6.3250069e-07 6.5772148e-07 2.2968993e-07 1.0100907e-06 -389.37074 0 Loop time of 0.276889 on 1 procs for 448 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 = -389.369947573 -389.370737292 -389.370737292 Force two-norm initial, final = 0.298615 1.49328e-09 Force max component initial, final = 0.263101 1.22095e-09 Final line search alpha, max atom move = 1 1.22095e-09 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22501 | 0.22501 | 0.22501 | 0.0 | 81.26 Neigh | 0.014736 | 0.014736 | 0.014736 | 0.0 | 5.32 Comm | 0.0094266 | 0.0094266 | 0.0094266 | 0.0 | 3.40 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.03 Modify | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.13 Other | | 0.02726 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 1097027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097027 -389.36065 -389.36065 78.601943 116.04733 -70.532819 190.29132 -389.36065 0 1097100 -389.36127 -389.36127 -3.648822 -0.49248199 -5.3711922 -5.0827918 -389.36127 0 1097200 -389.36128 -389.36128 -0.7271083 -3.050482 2.2106611 -1.341504 -389.36128 0 1097300 -389.36128 -389.36128 -0.2610317 -0.41988966 -0.079396075 -0.28380936 -389.36128 0 1097400 -389.36128 -389.36128 -0.16932006 -0.25811942 -0.16140536 -0.088435406 -389.36128 0 1097500 -389.36128 -389.36128 0.00014672711 -0.00018106295 0.00056916918 5.2075094e-05 -389.36128 0 1097600 -389.36128 -389.36128 -5.4844632e-05 -6.187074e-05 -5.8561593e-05 -4.4101564e-05 -389.36128 0 1097608 -389.36128 -389.36128 2.8639552e-07 -1.091288e-05 1.0602909e-05 1.169157e-06 -389.36128 0 Loop time of 0.384417 on 1 procs for 581 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.360651189 -389.361277223 -389.361277223 Force two-norm initial, final = 0.289832 2.14403e-08 Force max component initial, final = 0.230091 1.31957e-08 Final line search alpha, max atom move = 1 1.31957e-08 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31598 | 0.31598 | 0.31598 | 0.0 | 82.20 Neigh | 0.015156 | 0.015156 | 0.015156 | 0.0 | 3.94 Comm | 0.013226 | 0.013226 | 0.013226 | 0.0 | 3.44 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.14 Other | | 0.03941 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 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 : 1097608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097608 -389.35478 -389.35478 135.47955 238.32635 -49.494731 217.60703 -389.35478 0 1097700 -389.35556 -389.35556 0.24002208 1.7883175 -2.0679985 0.99974724 -389.35556 0 1097800 -389.35557 -389.35557 0.78518256 1.4986494 0.22476859 0.63212968 -389.35557 0 1097900 -389.35557 -389.35557 0.081915601 0.048886058 0.12785409 0.069006652 -389.35557 0 1098000 -389.35557 -389.35557 -0.03461144 -0.30893417 0.090698361 0.11440149 -389.35557 0 1098100 -389.35557 -389.35557 -0.0060080937 -0.01515429 -0.033465791 0.0305958 -389.35557 0 1098166 -389.35557 -389.35557 -0.00037022808 0.00037659171 -0.00063583183 -0.00085144413 -389.35557 0 Loop time of 0.33818 on 1 procs for 558 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 = -389.354784097 -389.355571864 -389.355571864 Force two-norm initial, final = 0.400515 2.33607e-06 Force max component initial, final = 0.288218 1.02968e-06 Final line search alpha, max atom move = 1 1.02968e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28202 | 0.28202 | 0.28202 | 0.0 | 83.39 Neigh | 0.010565 | 0.010565 | 0.010565 | 0.0 | 3.12 Comm | 0.011236 | 0.011236 | 0.011236 | 0.0 | 3.32 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.15 Other | | 0.03379 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14459 Ave neighs/atom = 124.647 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 : 1098166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098166 -389.35511 -389.35511 166.29705 298.36648 -30.98196 231.50664 -389.35511 0 1098200 -389.3558 -389.3558 18.932628 50.625489 1.9149291 4.257465 -389.3558 0 1098300 -389.35594 -389.35594 -1.9750793 -2.1899189 -1.8902997 -1.8450194 -389.35594 0 1098400 -389.35594 -389.35594 -0.028230958 0.02773987 -0.10693629 -0.005496453 -389.35594 0 1098500 -389.35594 -389.35594 0.071528785 0.06936081 0.16068834 -0.015462791 -389.35594 0 1098516 -389.35594 -389.35594 -0.018831802 0.00069557107 -0.023754441 -0.033436536 -389.35594 0 Loop time of 0.231995 on 1 procs for 350 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.355114624 -389.355937418 -389.355937418 Force two-norm initial, final = 0.462554 6.91423e-05 Force max component initial, final = 0.360919 4.04472e-05 Final line search alpha, max atom move = 1 4.04472e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18201 | 0.18201 | 0.18201 | 0.0 | 78.45 Neigh | 0.018123 | 0.018123 | 0.018123 | 0.0 | 7.81 Comm | 0.0082877 | 0.0082877 | 0.0082877 | 0.0 | 3.57 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.03 Modify | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.13 Other | | 0.02321 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 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 : 1098516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098516 -389.35888 -389.35888 82.326906 92.311588 -19.819646 174.48878 -389.35888 0 1098600 -389.35921 -389.35921 -0.65402276 -0.54490517 -0.47389365 -0.94326945 -389.35921 0 1098700 -389.35923 -389.35923 -0.039550801 -0.011041791 0.10892107 -0.21653169 -389.35923 0 1098800 -389.35923 -389.35923 -0.046526675 -0.076380171 -0.066433401 0.003233547 -389.35923 0 1098880 -389.35923 -389.35923 0.0013744415 0.014835885 -0.019970145 0.0092575851 -389.35923 0 Loop time of 0.250584 on 1 procs for 364 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 = -389.358876924 -389.359226051 -389.359226051 Force two-norm initial, final = 0.242281 4.5133e-05 Force max component initial, final = 0.211134 2.41724e-05 Final line search alpha, max atom move = 1 2.41724e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19884 | 0.19884 | 0.19884 | 0.0 | 79.35 Neigh | 0.016703 | 0.016703 | 0.016703 | 0.0 | 6.67 Comm | 0.0088263 | 0.0088263 | 0.0088263 | 0.0 | 3.52 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.14 Other | | 0.0258 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14459 Ave neighs/atom = 124.647 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 : 1098880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098880 -389.35998 -389.35998 59.882663 18.248245 -6.560247 167.95999 -389.35998 0 1098900 -389.36016 -389.36016 10.180864 9.1792585 7.8408809 13.522452 -389.36016 0 1099000 -389.36027 -389.36027 -0.0080566251 0.76715782 -0.92802563 0.13669794 -389.36027 0 1099100 -389.36027 -389.36027 -0.10560225 -0.12116991 -0.10140323 -0.094233623 -389.36027 0 1099200 -389.36027 -389.36027 -0.00096906639 0.0061090189 -0.0029990182 -0.0060171999 -389.36027 0 1099300 -389.36027 -389.36027 -3.2716234e-07 1.0326871e-05 -1.2204197e-05 8.9583945e-07 -389.36027 0 1099400 -389.36027 -389.36027 -5.0884374e-08 4.3137095e-08 -8.1798893e-08 -1.1399132e-07 -389.36027 0 1099491 -389.36027 -389.36027 8.3171066e-09 6.4405384e-09 1.1176304e-08 7.3344778e-09 -389.36027 0 Loop time of 0.38329 on 1 procs for 611 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 = -389.359981248 -389.360270114 -389.360270114 Force two-norm initial, final = 0.205762 2.05276e-11 Force max component initial, final = 0.20327 1.35297e-11 Final line search alpha, max atom move = 1 1.35297e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31776 | 0.31776 | 0.31776 | 0.0 | 82.90 Neigh | 0.011388 | 0.011388 | 0.011388 | 0.0 | 2.97 Comm | 0.013098 | 0.013098 | 0.013098 | 0.0 | 3.42 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.03 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.14 Other | | 0.04041 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 1099491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099491 -389.35864 -389.35864 78.637088 35.218234 9.4203148 191.27272 -389.35864 0 1099500 -389.35879 -389.35879 -11.027814 1.11659 10.548842 -44.748874 -389.35879 0 1099600 -389.35901 -389.35901 4.0458231 5.4774156 5.0016314 1.6584222 -389.35901 0 1099700 -389.35902 -389.35902 1.1368155 1.5017435 0.23058707 1.6781158 -389.35902 0 1099800 -389.35902 -389.35902 1.2944079 0.98484102 1.644398 1.2539848 -389.35902 0 1099900 -389.35902 -389.35902 -0.027097928 -0.015450349 -0.042517781 -0.023325654 -389.35902 0 1100000 -389.35902 -389.35902 0.0039621242 0.0037406981 0.004630305 0.0035153696 -389.35902 0 1100055 -389.35902 -389.35902 0.00041397962 0.00042097389 0.00041339367 0.00040757131 -389.35902 0 Loop time of 0.365772 on 1 procs for 564 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 = -389.358641557 -389.359023986 -389.359023986 Force two-norm initial, final = 0.236676 8.87659e-07 Force max component initial, final = 0.231521 5.09703e-07 Final line search alpha, max atom move = 1 5.09703e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2958 | 0.2958 | 0.2958 | 0.0 | 80.87 Neigh | 0.018486 | 0.018486 | 0.018486 | 0.0 | 5.05 Comm | 0.012863 | 0.012863 | 0.012863 | 0.0 | 3.52 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.13 Other | | 0.03803 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 1100055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100055 -389.35605 -389.35605 59.68166 -19.267898 26.379048 171.93383 -389.35605 0 1100100 -389.35629 -389.35629 -18.663287 -16.912475 -15.159714 -23.917672 -389.35629 0 1100200 -389.35633 -389.35633 -1.1800573 -0.89101126 -1.1253604 -1.5238002 -389.35633 0 1100300 -389.35633 -389.35633 0.11593724 0.10998381 0.12948683 0.10834107 -389.35633 0 1100400 -389.35633 -389.35633 -0.0057754062 -0.0059735267 0.01303171 -0.024384402 -389.35633 0 1100500 -389.35633 -389.35633 0.0001808597 0.020724025 -0.022203623 0.002022177 -389.35633 0 1100600 -389.35633 -389.35633 -0.027743575 -0.02619567 -0.050780199 -0.0062548556 -389.35633 0 1100700 -389.35633 -389.35633 0.00092058331 0.002978835 -0.0018540451 0.00163696 -389.35633 0 1100800 -389.35633 -389.35633 -9.4984481e-06 -0.00055929265 0.00017472175 0.00035607556 -389.35633 0 1100900 -389.35633 -389.35633 -1.8786958e-08 6.6279635e-08 -3.3306841e-07 2.104279e-07 -389.35633 0 1100954 -389.35633 -389.35633 -3.3497015e-10 2.1310934e-10 5.555166e-10 -1.7735364e-09 -389.35633 0 Loop time of 0.567357 on 1 procs for 899 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.356049909 -389.356333017 -389.356333017 Force two-norm initial, final = 0.212753 5.0675e-12 Force max component initial, final = 0.208157 2.14675e-12 Final line search alpha, max atom move = 1 2.14675e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47068 | 0.47068 | 0.47068 | 0.0 | 82.96 Neigh | 0.016633 | 0.016633 | 0.016633 | 0.0 | 2.93 Comm | 0.019367 | 0.019367 | 0.019367 | 0.0 | 3.41 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.03 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.14 Other | | 0.0597 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14468 ave 14468 max 14468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14468 Ave neighs/atom = 124.724 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 : 1100954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100954 -389.356 -389.356 -48.564313 -220.28798 42.269772 32.325274 -389.356 0 1101000 -389.35615 -389.35615 -1.6559827 -1.9990074 -1.9808416 -0.98809912 -389.35615 0 1101100 -389.35615 -389.35615 0.0019025604 -0.0040419587 -0.02435037 0.034100009 -389.35615 0 1101104 -389.35615 -389.35615 0.00033410299 0.0004643844 -0.00015704865 0.00069497322 -389.35615 0 Loop time of 0.0905411 on 1 procs for 150 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.355995583 -389.356148949 -389.356148949 Force two-norm initial, final = 0.276425 6.94791e-06 Force max component initial, final = 0.266745 1.60559e-06 Final line search alpha, max atom move = 1 1.60559e-06 Iterations, force evaluations = 150 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075838 | 0.075838 | 0.075838 | 0.0 | 83.76 Neigh | 0.0021627 | 0.0021627 | 0.0021627 | 0.0 | 2.39 Comm | 0.003027 | 0.003027 | 0.003027 | 0.0 | 3.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.04 Modify | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.14 Other | | 0.009354 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 1101104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101104 -389.36145 -389.36145 -81.601503 -221.92203 62.349652 -85.23213 -389.36145 0 1101200 -389.36179 -389.36179 -0.3633265 -0.69091219 -0.8155791 0.4165118 -389.36179 0 1101300 -389.36179 -389.36179 -0.3782667 -0.3770249 -0.036481565 -0.72129363 -389.36179 0 1101400 -389.36179 -389.36179 -0.20037188 -0.26352802 -0.60202333 0.2644357 -389.36179 0 1101500 -389.36179 -389.36179 -0.040472687 -0.051908207 -0.17273944 0.10322958 -389.36179 0 1101600 -389.36179 -389.36179 0.00012790577 0.0010185041 7.7966443e-05 -0.00071275326 -389.36179 0 1101700 -389.36179 -389.36179 -1.9479627e-06 1.3171841e-06 -1.0090025e-05 2.9289532e-06 -389.36179 0 1101800 -389.36179 -389.36179 -2.7739636e-07 -6.5002332e-07 -2.2815151e-07 4.5985737e-08 -389.36179 0 1101826 -389.36179 -389.36179 -1.0134988e-07 1.3739697e-07 -1.2729608e-07 -3.1415053e-07 -389.36179 0 Loop time of 0.444949 on 1 procs for 722 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.361445926 -389.361790504 -389.361790504 Force two-norm initial, final = 0.300951 4.46621e-10 Force max component initial, final = 0.268704 3.80348e-10 Final line search alpha, max atom move = 1 3.80348e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37609 | 0.37609 | 0.37609 | 0.0 | 84.52 Neigh | 0.0066869 | 0.0066869 | 0.0066869 | 0.0 | 1.50 Comm | 0.014664 | 0.014664 | 0.014664 | 0.0 | 3.30 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.14 Other | | 0.04671 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 1101826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101826 -389.37115 -389.37115 -59.562088 -116.84582 84.338052 -146.1785 -389.37115 0 1101900 -389.37157 -389.37157 -19.871185 -30.886147 -18.075859 -10.651551 -389.37157 0 1102000 -389.37158 -389.37158 -1.1259188 -0.60699066 -1.9823564 -0.78840926 -389.37158 0 1102100 -389.37158 -389.37158 -1.2598635 -2.9393641 -0.095588194 -0.74463826 -389.37158 0 1102200 -389.37159 -389.37159 0.0098338842 -0.054115504 0.01015992 0.073457236 -389.37159 0 1102300 -389.37159 -389.37159 0.22762232 0.29483399 0.40586066 -0.017827682 -389.37159 0 1102400 -389.37159 -389.37159 0.097021868 0.034884637 0.22354867 0.032632295 -389.37159 0 1102500 -389.37159 -389.37159 0.042620077 0.043263106 0.037067983 0.047529143 -389.37159 0 1102600 -389.37159 -389.37159 0.0059973566 -0.00044379619 0.00096164221 0.017474224 -389.37159 0 1102700 -389.37159 -389.37159 4.9010683e-06 -0.00021787144 0.00019745409 3.5120558e-05 -389.37159 0 1102800 -389.37159 -389.37159 1.0668868e-06 1.738486e-06 1.4265914e-06 3.5583036e-08 -389.37159 0 1102900 -389.37159 -389.37159 8.444871e-10 -7.7499225e-10 4.249076e-09 -9.4062245e-10 -389.37159 0 1102905 -389.37159 -389.37159 -1.1957e-07 -1.3780974e-07 -6.1716704e-08 -1.5918356e-07 -389.37159 0 Loop time of 0.660963 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 = -389.371146007 -389.37158716 -389.37158716 Force two-norm initial, final = 0.252606 2.65976e-10 Force max component initial, final = 0.176964 1.92726e-10 Final line search alpha, max atom move = 1 1.92726e-10 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54737 | 0.54737 | 0.54737 | 0.0 | 82.81 Neigh | 0.0227 | 0.0227 | 0.0227 | 0.0 | 3.43 Comm | 0.022315 | 0.022315 | 0.022315 | 0.0 | 3.38 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.03 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.14 Other | | 0.06744 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 1102905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102905 -389.38251 -389.38251 -38.529043 -42.94278 96.576984 -169.22133 -389.38251 0 1103000 -389.38303 -389.38303 -0.95558467 -1.3830989 -0.44664867 -1.0370064 -389.38303 0 1103100 -389.38304 -389.38304 -0.91018625 -1.1552004 -0.74409655 -0.83126181 -389.38304 0 1103183 -389.38304 -389.38304 -0.0071175989 -0.045170638 0.022850912 0.00096692897 -389.38304 0 Loop time of 0.182784 on 1 procs for 278 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 = -389.382509493 -389.383043163 -389.383043163 Force two-norm initial, final = 0.245679 7.9339e-05 Force max component initial, final = 0.204829 5.46677e-05 Final line search alpha, max atom move = 1 5.46677e-05 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13888 | 0.13888 | 0.13888 | 0.0 | 75.98 Neigh | 0.019675 | 0.019675 | 0.019675 | 0.0 | 10.76 Comm | 0.0067458 | 0.0067458 | 0.0067458 | 0.0 | 3.69 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.13 Other | | 0.01721 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 1103183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103183 -389.39605 -389.39605 -111.04863 -154.77015 48.496489 -226.87223 -389.39605 0 1103200 -389.39686 -389.39686 -22.427521 -29.495303 -14.359108 -23.428152 -389.39686 0 1103300 -389.39717 -389.39717 -6.6082516 -4.7111434 -6.9773645 -8.1362469 -389.39717 0 1103400 -389.39718 -389.39718 -3.3994245 -3.1204832 -1.990054 -5.0877363 -389.39718 0 1103500 -389.39718 -389.39718 -2.126326 -3.0421507 -2.1768091 -1.1600183 -389.39718 0 1103600 -389.39719 -389.39719 0.79591649 0.7907099 0.78922153 0.80781804 -389.39719 0 1103700 -389.39719 -389.39719 -0.0054798584 0.0066335629 -0.010672608 -0.01240053 -389.39719 0 1103757 -389.39719 -389.39719 -0.04143721 -0.026076607 -0.036730396 -0.061504627 -389.39719 0 Loop time of 0.37827 on 1 procs for 574 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 = -389.396047297 -389.397190745 -389.397190745 Force two-norm initial, final = 0.343691 9.23435e-05 Force max component initial, final = 0.274569 7.44456e-05 Final line search alpha, max atom move = 1 7.44456e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30308 | 0.30308 | 0.30308 | 0.0 | 80.12 Neigh | 0.022609 | 0.022609 | 0.022609 | 0.0 | 5.98 Comm | 0.013414 | 0.013414 | 0.013414 | 0.0 | 3.55 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.03 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.13 Other | | 0.03859 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 1103757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103757 -389.41515 -389.41515 -161.21282 -211.96826 -12.488488 -259.18171 -389.41515 0 1103800 -389.41656 -389.41656 -8.732792 -20.363916 2.6953615 -8.5298218 -389.41656 0 1103900 -389.41679 -389.41679 2.2046766 1.8995347 2.1292558 2.5852393 -389.41679 0 1104000 -389.41679 -389.41679 -0.09653246 -0.098653107 -0.15967 -0.031274277 -389.41679 0 1104100 -389.41679 -389.41679 0.051134466 0.04417895 0.05315994 0.056064507 -389.41679 0 1104137 -389.41679 -389.41679 0.00054032821 -0.0057272723 -0.0026188791 0.009967136 -389.41679 0 Loop time of 0.261444 on 1 procs for 380 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 = -389.415152595 -389.416790684 -389.416790684 Force two-norm initial, final = 0.413173 1.45136e-05 Force max component initial, final = 0.313569 1.20601e-05 Final line search alpha, max atom move = 1 1.20601e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19227 | 0.19227 | 0.19227 | 0.0 | 73.54 Neigh | 0.034938 | 0.034938 | 0.034938 | 0.0 | 13.36 Comm | 0.0099926 | 0.0099926 | 0.0099926 | 0.0 | 3.82 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.12 Other | | 0.02386 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 100 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 : 1104137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104137 -389.43682 -389.43682 -150.67145 -169.09091 -46.78574 -236.13771 -389.43682 0 1104200 -389.43818 -389.43818 5.6132774 5.8459942 5.7175093 5.2763287 -389.43818 0 1104300 -389.43826 -389.43826 -0.4631831 -0.70867048 -0.65947616 -0.021402657 -389.43826 0 1104400 -389.43826 -389.43826 -0.87631336 -0.84162744 -0.54745241 -1.2398602 -389.43826 0 1104500 -389.43827 -389.43827 -1.6792547 -2.967766 -3.5307122 1.460714 -389.43827 0 1104600 -389.43827 -389.43827 -0.010416274 -0.015549872 3.7725208e-07 -0.015699327 -389.43827 0 1104700 -389.43827 -389.43827 -0.0081842207 -0.0097770834 -0.0076907363 -0.0070848423 -389.43827 0 1104800 -389.43827 -389.43827 -0.0011806749 -0.00026099729 -0.0023619777 -0.00091904978 -389.43827 0 1104900 -389.43827 -389.43827 -2.4483762e-06 -7.6400758e-06 -1.0905677e-05 1.1200624e-05 -389.43827 0 1105000 -389.43827 -389.43827 -1.9810871e-09 9.9291106e-09 -2.3738331e-08 7.865959e-09 -389.43827 0 1105067 -389.43827 -389.43827 -4.2534472e-09 -5.1297855e-09 2.2197491e-09 -9.8503054e-09 -389.43827 0 Loop time of 0.606036 on 1 procs for 930 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 = -389.436824142 -389.438266649 -389.438266649 Force two-norm initial, final = 0.364287 1.3991e-11 Force max component initial, final = 0.285572 1.19139e-11 Final line search alpha, max atom move = 1 1.19139e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4894 | 0.4894 | 0.4894 | 0.0 | 80.75 Neigh | 0.030991 | 0.030991 | 0.030991 | 0.0 | 5.11 Comm | 0.021443 | 0.021443 | 0.021443 | 0.0 | 3.54 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.15 Other | | 0.06315 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 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 : 1105067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105067 -389.4557 -389.4557 -146.14466 -128.2856 -42.401224 -267.74715 -389.4557 0 1105100 -389.45713 -389.45713 2.5342818 1.8404891 -38.934749 44.697105 -389.45713 0 1105200 -389.45773 -389.45773 -0.83642982 -5.6078124 -5.7268031 8.825326 -389.45773 0 1105300 -389.45776 -389.45776 -0.42162813 -0.9309312 0.45459225 -0.78854543 -389.45776 0 1105400 -389.45776 -389.45776 -0.04636463 -0.036724932 -0.063631297 -0.03873766 -389.45776 0 1105500 -389.45776 -389.45776 -0.001851723 -0.0017319034 -0.0033095069 -0.00051375873 -389.45776 0 1105600 -389.45776 -389.45776 -6.8267845e-06 2.2314597e-05 -6.8442353e-06 -3.5950715e-05 -389.45776 0 1105700 -389.45776 -389.45776 4.2760476e-07 4.8775606e-07 5.3189415e-07 2.6316406e-07 -389.45776 0 1105800 -389.45776 -389.45776 2.7978192e-10 -5.3581413e-09 4.5802831e-09 1.6172039e-09 -389.45776 0 1105900 -389.45776 -389.45776 -3.2701596e-09 -4.5004653e-09 -5.6412819e-09 3.3126851e-10 -389.45776 0 1105901 -389.45776 -389.45776 2.1793913e-08 2.9705115e-08 1.6472008e-08 1.9204615e-08 -389.45776 0 Loop time of 0.546738 on 1 procs for 834 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 = -389.455696134 -389.457757692 -389.457757692 Force two-norm initial, final = 0.36971 5.0392e-11 Force max component initial, final = 0.323679 3.58856e-11 Final line search alpha, max atom move = 1 3.58856e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42767 | 0.42767 | 0.42767 | 0.0 | 78.22 Neigh | 0.044129 | 0.044129 | 0.044129 | 0.0 | 8.07 Comm | 0.020057 | 0.020057 | 0.020057 | 0.0 | 3.67 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.13 Other | | 0.05402 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 133 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 : 1105901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105901 -389.4738 -389.4738 -192.93002 -118.33304 -27.604325 -432.85268 -389.4738 0 1106000 -389.47784 -389.47784 54.058255 92.7395 -5.4658903 74.901154 -389.47784 0 1106100 -389.47813 -389.47813 -2.1809941 -3.5908377 -3.7035642 0.75141944 -389.47813 0 1106200 -389.47814 -389.47814 1.2028767 1.3402285 0.84147387 1.4269278 -389.47814 0 1106300 -389.47814 -389.47814 -0.07253987 -0.12425641 0.060857859 -0.15422105 -389.47814 0 1106400 -389.47814 -389.47814 -0.052196414 -0.20947448 0.015077044 0.037808196 -389.47814 0 1106500 -389.47814 -389.47814 -0.034209555 -0.036284603 -0.061844629 -0.004499433 -389.47814 0 1106600 -389.47814 -389.47814 -0.02702982 -0.042754822 -0.0067148221 -0.031619815 -389.47814 0 1106700 -389.47814 -389.47814 -0.00093296192 -0.00041054331 -0.00060234914 -0.0017859933 -389.47814 0 1106800 -389.47814 -389.47814 -4.9184496e-07 -1.0722555e-05 -1.5127981e-05 2.4375001e-05 -389.47814 0 1106900 -389.47814 -389.47814 -1.8064152e-08 9.7730868e-08 -3.3088077e-08 -1.1883525e-07 -389.47814 0 1107000 -389.47814 -389.47814 1.91096e-08 5.0194169e-08 1.2469049e-08 -5.3344188e-09 -389.47814 0 1107072 -389.47814 -389.47814 4.1320717e-09 6.3228082e-09 5.311205e-10 5.5422863e-09 -389.47814 0 Loop time of 0.753031 on 1 procs for 1171 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.473801551 -389.478140097 -389.478140097 Force two-norm initial, final = 0.548816 1.02954e-11 Force max component initial, final = 0.522987 7.63127e-12 Final line search alpha, max atom move = 1 7.63127e-12 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62047 | 0.62047 | 0.62047 | 0.0 | 82.40 Neigh | 0.026534 | 0.026534 | 0.026534 | 0.0 | 3.52 Comm | 0.025901 | 0.025901 | 0.025901 | 0.0 | 3.44 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.0010755 | 0.0010755 | 0.0010755 | 0.0 | 0.14 Other | | 0.07887 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14609 ave 14609 max 14609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14609 Ave neighs/atom = 125.94 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 : 1107072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107072 -389.49278 -389.49278 -136.89741 -66.646649 -10.008841 -334.03675 -389.49278 0 1107100 -389.49382 -389.49382 -12.095383 93.369522 -48.390941 -81.264729 -389.49382 0 1107200 -389.49428 -389.49428 -4.9674222 -13.349117 4.6887627 -6.2419125 -389.49428 0 1107300 -389.49429 -389.49429 -1.2165729 -1.459728 -0.27378471 -1.9162061 -389.49429 0 1107400 -389.49429 -389.49429 -0.32327002 -0.37390245 -0.089449281 -0.50645833 -389.49429 0 1107500 -389.49429 -389.49429 0.012194612 0.018452616 0.013459778 0.0046714434 -389.49429 0 1107501 -389.49429 -389.49429 -0.010125451 0.0044190545 -0.007881253 -0.026914154 -389.49429 0 Loop time of 0.272014 on 1 procs for 429 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.492777233 -389.494294469 -389.494294469 Force two-norm initial, final = 0.414984 3.7303e-05 Force max component initial, final = 0.403283 3.25058e-05 Final line search alpha, max atom move = 1 3.25058e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20707 | 0.20707 | 0.20707 | 0.0 | 76.13 Neigh | 0.028629 | 0.028629 | 0.028629 | 0.0 | 10.52 Comm | 0.010003 | 0.010003 | 0.010003 | 0.0 | 3.68 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.13 Other | | 0.02587 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 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 : 1107501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107501 -389.4988 -389.4988 -53.294745 -25.061948 10.287664 -145.10995 -389.4988 0 1107600 -389.49898 -389.49898 0.83666251 0.86095254 0.84700844 0.80202655 -389.49898 0 1107700 -389.49898 -389.49898 0.030537022 0.016827089 -0.1145589 0.18934288 -389.49898 0 1107800 -389.49898 -389.49898 0.018202144 -0.022113812 0.017394199 0.059326045 -389.49898 0 1107900 -389.49898 -389.49898 0.021964309 0.057567984 0.089059605 -0.080734662 -389.49898 0 1108000 -389.49898 -389.49898 0.029575368 0.0062507358 0.036540846 0.045934523 -389.49898 0 1108032 -389.49898 -389.49898 0.0061437137 0.0049778902 0.0062527502 0.0072005008 -389.49898 0 Loop time of 0.334838 on 1 procs for 531 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 = -389.498804981 -389.498984195 -389.498984195 Force two-norm initial, final = 0.178913 1.32214e-05 Force max component initial, final = 0.175127 8.69127e-06 Final line search alpha, max atom move = 1 8.69127e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27945 | 0.27945 | 0.27945 | 0.0 | 83.46 Neigh | 0.0082803 | 0.0082803 | 0.0082803 | 0.0 | 2.47 Comm | 0.011203 | 0.011203 | 0.011203 | 0.0 | 3.35 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.14 Other | | 0.03534 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 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 : 1108032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108032 -389.48996 -389.48996 21.918913 4.9727385 31.449834 29.334168 -389.48996 0 1108100 -389.49009 -389.49009 0.0088267306 0.13820943 -0.17319147 0.061462233 -389.49009 0 1108200 -389.49009 -389.49009 -0.050514901 0.22155721 -0.10458242 -0.26851949 -389.49009 0 1108300 -389.49009 -389.49009 -0.055207543 -0.068321648 -0.095218583 -0.0020823979 -389.49009 0 1108400 -389.49009 -389.49009 -0.00035721709 -0.0059930282 6.6528175e-05 0.0048548488 -389.49009 0 1108500 -389.49009 -389.49009 -3.2992732e-06 -6.1342484e-06 -7.0918886e-06 3.3283173e-06 -389.49009 0 Loop time of 0.270157 on 1 procs for 468 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 = -389.489958335 -389.490086976 -389.490086976 Force two-norm initial, final = 0.0640229 6.0604e-08 Force max component initial, final = 0.0379511 1.38803e-08 Final line search alpha, max atom move = 1 1.38803e-08 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22661 | 0.22661 | 0.22661 | 0.0 | 83.88 Neigh | 0.005893 | 0.005893 | 0.005893 | 0.0 | 2.18 Comm | 0.0091882 | 0.0091882 | 0.0091882 | 0.0 | 3.40 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.14 Other | | 0.02801 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14609 ave 14609 max 14609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14609 Ave neighs/atom = 125.94 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 : 1108500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108500 -389.46851 -389.46851 78.881877 25.344682 39.307813 171.99314 -389.46851 0 1108600 -389.46923 -389.46923 8.1158132 -11.484448 21.597106 14.234782 -389.46923 0 1108700 -389.46924 -389.46924 0.30284933 0.18799223 0.66021785 0.060337908 -389.46924 0 1108800 -389.46924 -389.46924 -0.00027818329 -0.00033795269 -0.00035406215 -0.00014253502 -389.46924 0 1108876 -389.46924 -389.46924 -2.0309991e-05 -2.2596784e-05 -1.8341815e-05 -1.9991373e-05 -389.46924 0 Loop time of 0.246821 on 1 procs for 376 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 = -389.468507064 -389.469237073 -389.469237073 Force two-norm initial, final = 0.226835 4.70749e-08 Force max component initial, final = 0.207558 2.72766e-08 Final line search alpha, max atom move = 1 2.72766e-08 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19707 | 0.19707 | 0.19707 | 0.0 | 79.84 Neigh | 0.014848 | 0.014848 | 0.014848 | 0.0 | 6.02 Comm | 0.0088568 | 0.0088568 | 0.0088568 | 0.0 | 3.59 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.02 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.13 Other | | 0.02567 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14593 ave 14593 max 14593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14593 Ave neighs/atom = 125.802 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 : 1108876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108876 -389.43993 -389.43993 92.639184 20.966972 -2.3812063 259.33179 -389.43993 0 1108900 -389.44101 -389.44101 -8.6459908 -8.4853539 -8.0531885 -9.39943 -389.44101 0 1109000 -389.4413 -389.4413 -3.4468938 -3.7118727 -3.7300656 -2.8987433 -389.4413 0 1109100 -389.44131 -389.44131 0.36091208 0.72329204 0.34627944 0.013164748 -389.44131 0 1109200 -389.44131 -389.44131 0.1728863 -0.22111563 0.22630022 0.51347432 -389.44131 0 1109300 -389.44131 -389.44131 -0.1861653 0.046030932 -0.73811622 0.1335894 -389.44131 0 1109400 -389.44131 -389.44131 3.6869873e-05 -0.0089572857 0.0050658253 0.00400207 -389.44131 0 1109500 -389.44131 -389.44131 -8.5050733e-08 -9.4459402e-07 3.6168985e-06 -2.9274566e-06 -389.44131 0 1109541 -389.44131 -389.44131 7.2853434e-08 -1.2363271e-05 2.3472043e-05 -1.0890212e-05 -389.44131 0 Loop time of 0.425147 on 1 procs for 665 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 = -389.439933916 -389.441314712 -389.441314712 Force two-norm initial, final = 0.326807 3.57846e-08 Force max component initial, final = 0.313012 2.83416e-08 Final line search alpha, max atom move = 1 2.83416e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3394 | 0.3394 | 0.3394 | 0.0 | 79.83 Neigh | 0.026826 | 0.026826 | 0.026826 | 0.0 | 6.31 Comm | 0.015214 | 0.015214 | 0.015214 | 0.0 | 3.58 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.03 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.13 Other | | 0.04302 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14570 ave 14570 max 14570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14570 Ave neighs/atom = 125.603 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 : 1109541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109541 -389.41113 -389.41113 122.89883 68.267752 -26.929575 327.35831 -389.41113 0 1109600 -389.41293 -389.41293 -16.076696 -12.986769 -14.302489 -20.94083 -389.41293 0 1109700 -389.41321 -389.41321 -5.9267249 -3.3860665 -8.455523 -5.9385852 -389.41321 0 1109800 -389.41322 -389.41322 3.63316 5.2613634 4.1348186 1.5032979 -389.41322 0 1109900 -389.41322 -389.41322 0.38347647 0.41540336 0.30479449 0.43023155 -389.41322 0 1109918 -389.41322 -389.41322 -0.038531377 0.00088265582 -0.058344825 -0.058131963 -389.41322 0 Loop time of 0.251136 on 1 procs for 377 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 = -389.411132806 -389.413216655 -389.413216655 Force two-norm initial, final = 0.417771 0.000130202 Force max component initial, final = 0.395224 7.04828e-05 Final line search alpha, max atom move = 1 7.04828e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18775 | 0.18775 | 0.18775 | 0.0 | 74.76 Neigh | 0.029928 | 0.029928 | 0.029928 | 0.0 | 11.92 Comm | 0.0094819 | 0.0094819 | 0.0094819 | 0.0 | 3.78 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.03 Modify | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.13 Other | | 0.02359 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14525 ave 14525 max 14525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14525 Ave neighs/atom = 125.216 Neighbor list builds = 96 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 : 1109918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109918 -389.38879 -389.38879 181.56795 173.4131 -13.458628 384.74939 -389.38879 0 1110000 -389.39139 -389.39139 -6.1739778 -0.041681437 11.627796 -30.108048 -389.39139 0 1110100 -389.39154 -389.39154 3.966471 2.412926 5.9045045 3.5819824 -389.39154 0 1110200 -389.39154 -389.39154 -0.26629101 -0.29349555 0.10339433 -0.60877182 -389.39154 0 1110300 -389.39154 -389.39154 -0.049382324 -0.086486183 0.062981784 -0.12464257 -389.39154 0 1110400 -389.39154 -389.39154 0.00026791212 0.00075437842 0.00011702175 -6.7663815e-05 -389.39154 0 1110500 -389.39154 -389.39154 3.0290814e-05 0.00031916989 -0.0002671 3.8802545e-05 -389.39154 0 1110600 -389.39154 -389.39154 2.6484749e-06 -1.2232245e-05 1.0753649e-05 9.4240204e-06 -389.39154 0 1110700 -389.39154 -389.39154 -7.9390422e-09 -5.1898894e-09 -1.2994624e-08 -5.6326134e-09 -389.39154 0 1110800 -389.39154 -389.39154 -4.8620186e-09 -1.9563815e-09 -5.4215566e-09 -7.2081179e-09 -389.39154 0 1110833 -389.39154 -389.39154 4.4264705e-09 1.2874232e-08 1.4020307e-10 2.6497668e-10 -389.39154 0 Loop time of 0.628292 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 = -389.388787947 -389.391538243 -389.391538243 Force two-norm initial, final = 0.521887 1.56186e-11 Force max component initial, final = 0.46469 1.55564e-11 Final line search alpha, max atom move = 1 1.55564e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50348 | 0.50348 | 0.50348 | 0.0 | 80.13 Neigh | 0.035099 | 0.035099 | 0.035099 | 0.0 | 5.59 Comm | 0.022314 | 0.022314 | 0.022314 | 0.0 | 3.55 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.03 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.14 Other | | 0.06637 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14504 ave 14504 max 14504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14504 Ave neighs/atom = 125.034 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 : 1110833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110833 -389.37661 -389.37661 171.51133 182.37316 -20.781078 352.9419 -389.37661 0 1110900 -389.3785 -389.3785 39.156271 47.185861 27.214679 43.068273 -389.3785 0 1111000 -389.3786 -389.3786 0.44954865 0.035529706 0.21594132 1.0971749 -389.3786 0 1111100 -389.3786 -389.3786 -0.31095029 0.16878788 -0.78837863 -0.31326011 -389.3786 0 1111200 -389.3786 -389.3786 -0.21701415 -0.23817311 -0.20318998 -0.20967935 -389.3786 0 1111300 -389.3786 -389.3786 0.05900261 0.060395763 0.06328054 0.053331528 -389.3786 0 1111400 -389.3786 -389.3786 -0.00027478233 -0.0003164243 -0.00026590573 -0.00024201697 -389.3786 0 1111500 -389.3786 -389.3786 6.2504799e-07 8.7301443e-07 9.1589501e-07 8.6234543e-08 -389.3786 0 1111600 -389.3786 -389.3786 3.2976618e-09 1.1149503e-08 -8.324991e-09 7.0684738e-09 -389.3786 0 1111700 -389.3786 -389.3786 -7.6017534e-09 -8.8729095e-09 -7.7762e-09 -6.1561507e-09 -389.3786 0 1111731 -389.3786 -389.3786 4.9591378e-09 5.6475268e-09 2.3696603e-09 6.8602262e-09 -389.3786 0 Loop time of 0.567965 on 1 procs for 898 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 = -389.376614021 -389.378597171 -389.378597171 Force two-norm initial, final = 0.49056 2.04683e-11 Force max component initial, final = 0.426492 8.28826e-12 Final line search alpha, max atom move = 1 8.28826e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46822 | 0.46822 | 0.46822 | 0.0 | 82.44 Neigh | 0.019214 | 0.019214 | 0.019214 | 0.0 | 3.38 Comm | 0.019281 | 0.019281 | 0.019281 | 0.0 | 3.39 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.04 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.14 Other | | 0.06021 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14488 ave 14488 max 14488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14488 Ave neighs/atom = 124.897 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 : 1111731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111731 -389.38366 -389.38366 -169.18638 -81.53436 -107.5589 -318.46588 -389.38366 0 1111800 -389.38528 -389.38528 6.8056263 -0.72277311 -1.4877754 22.627427 -389.38528 0 1111900 -389.38535 -389.38535 -0.11936835 0.19296785 -0.40990235 -0.14117054 -389.38535 0 1112000 -389.38535 -389.38535 0.15915776 0.33689542 0.089157356 0.051420509 -389.38535 0 1112100 -389.38535 -389.38535 0.091239989 0.73525895 0.017228726 -0.47876771 -389.38535 0 1112200 -389.38535 -389.38535 -0.029130644 0.0091003617 0.024965115 -0.12145741 -389.38535 0 1112238 -389.38535 -389.38535 -0.00052737059 0.0056300677 -0.003545675 -0.0036665045 -389.38535 0 Loop time of 0.310559 on 1 procs for 507 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 = -389.383664336 -389.38534769 -389.38534769 Force two-norm initial, final = 0.425202 1.01944e-05 Force max component initial, final = 0.384982 6.8024e-06 Final line search alpha, max atom move = 1 6.8024e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23971 | 0.23971 | 0.23971 | 0.0 | 77.19 Neigh | 0.029952 | 0.029952 | 0.029952 | 0.0 | 9.64 Comm | 0.011246 | 0.011246 | 0.011246 | 0.0 | 3.62 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.13 Other | | 0.02916 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14562 ave 14562 max 14562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14562 Ave neighs/atom = 125.534 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 : 1112238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112238 -389.37474 -389.37474 168.21785 150.23243 -9.1845876 363.60571 -389.37474 0 1112300 -389.37642 -389.37642 -14.227975 -21.376729 -8.3188971 -12.988298 -389.37642 0 1112400 -389.37657 -389.37657 0.54281501 0.85677205 1.3858796 -0.6142066 -389.37657 0 1112500 -389.37657 -389.37657 0.47275037 0.17104195 0.72575703 0.52145213 -389.37657 0 1112600 -389.37657 -389.37657 -0.52956222 0.33069137 -0.37608287 -1.5432952 -389.37657 0 1112700 -389.37657 -389.37657 0.2206027 -0.025305453 0.36113045 0.32598309 -389.37657 0 1112800 -389.37657 -389.37657 0.096097795 0.038874329 0.16751468 0.081904381 -389.37657 0 1112900 -389.37657 -389.37657 0.085747656 0.037666249 0.15816868 0.061408038 -389.37657 0 1112996 -389.37657 -389.37657 -0.030166437 -0.038806824 -0.031437236 -0.020255251 -389.37657 0 Loop time of 0.472209 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 = -389.374741025 -389.376574565 -389.376574565 Force two-norm initial, final = 0.483818 6.54103e-05 Force max component initial, final = 0.439362 4.69077e-05 Final line search alpha, max atom move = 1 4.69077e-05 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38435 | 0.38435 | 0.38435 | 0.0 | 81.39 Neigh | 0.022905 | 0.022905 | 0.022905 | 0.0 | 4.85 Comm | 0.016519 | 0.016519 | 0.016519 | 0.0 | 3.50 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.14 Other | | 0.04767 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 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 : 1112996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112996 -389.37016 -389.37016 159.41568 203.03791 -18.092404 293.30153 -389.37016 0 1113000 -389.37031 -389.37031 -59.27075 -58.304683 -231.72982 112.22226 -389.37031 0 1113100 -389.37127 -389.37127 -3.7251582 -10.501414 -6.2499863 5.5759258 -389.37127 0 1113200 -389.37129 -389.37129 -0.84930301 -1.0989874 -0.84421077 -0.60471081 -389.37129 0 1113300 -389.37129 -389.37129 -0.037321803 -0.014184079 -0.046840943 -0.050940387 -389.37129 0 1113400 -389.37129 -389.37129 -0.00066078441 -0.0010591205 -0.00070979321 -0.00021343952 -389.37129 0 1113500 -389.37129 -389.37129 3.7469131e-05 6.5790381e-05 3.0526902e-05 1.6090108e-05 -389.37129 0 1113600 -389.37129 -389.37129 -2.7100407e-06 -2.7700272e-06 -3.2800739e-06 -2.0800211e-06 -389.37129 0 1113700 -389.37129 -389.37129 5.3756951e-08 5.8171882e-08 5.2024368e-08 5.1074603e-08 -389.37129 0 1113720 -389.37129 -389.37129 2.086985e-10 7.715926e-10 -9.2892275e-10 7.8342565e-10 -389.37129 0 Loop time of 0.449689 on 1 procs for 724 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 = -389.370155685 -389.37129273 -389.37129273 Force two-norm initial, final = 0.438427 5.7801e-12 Force max component initial, final = 0.354543 1.2188e-12 Final line search alpha, max atom move = 1 1.2188e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3651 | 0.3651 | 0.3651 | 0.0 | 81.19 Neigh | 0.022847 | 0.022847 | 0.022847 | 0.0 | 5.08 Comm | 0.015523 | 0.015523 | 0.015523 | 0.0 | 3.45 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.04 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.13 Other | | 0.04549 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 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 : 1113720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113720 -389.36995 -389.36995 184.74993 308.1837 -13.66841 259.7345 -389.36995 0 1113800 -389.37088 -389.37088 -1.8374924 -14.372179 6.5083216 2.3513797 -389.37088 0 1113900 -389.37092 -389.37092 0.39109141 1.9474296 -1.0900248 0.31586952 -389.37092 0 1114000 -389.37092 -389.37092 -0.11261236 -0.7014322 0.21606022 0.14753489 -389.37092 0 1114085 -389.37092 -389.37092 0.0063133505 0.0048410771 0.0065266888 0.0075722857 -389.37092 0 Loop time of 0.21569 on 1 procs for 365 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.369949292 -389.370920819 -389.370920819 Force two-norm initial, final = 0.492694 1.47788e-05 Force max component initial, final = 0.372642 9.15643e-06 Final line search alpha, max atom move = 1 9.15643e-06 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17853 | 0.17853 | 0.17853 | 0.0 | 82.77 Neigh | 0.0077851 | 0.0077851 | 0.0077851 | 0.0 | 3.61 Comm | 0.0072217 | 0.0072217 | 0.0072217 | 0.0 | 3.35 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.15 Other | | 0.02178 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 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 : 1114085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114085 -389.3745 -389.3745 142.76016 214.26237 -7.8568294 221.87494 -389.3745 0 1114100 -389.37491 -389.37491 -27.484688 43.539916 -88.453411 -37.54057 -389.37491 0 1114200 -389.3751 -389.3751 -0.29173129 -0.53214433 -0.27950763 -0.063541925 -389.3751 0 1114300 -389.3751 -389.3751 -0.0039606445 -9.3983664e-05 0.031066966 -0.042854916 -389.3751 0 1114379 -389.3751 -389.3751 -0.00045177901 -0.00048975173 -0.001705545 0.00083995976 -389.3751 0 Loop time of 0.186364 on 1 procs for 294 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 = -389.374503795 -389.375103079 -389.375103079 Force two-norm initial, final = 0.376508 1.12904e-05 Force max component initial, final = 0.268367 2.46932e-06 Final line search alpha, max atom move = 1 2.46932e-06 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14718 | 0.14718 | 0.14718 | 0.0 | 78.98 Neigh | 0.013655 | 0.013655 | 0.013655 | 0.0 | 7.33 Comm | 0.0067863 | 0.0067863 | 0.0067863 | 0.0 | 3.64 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.03 Modify | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.12 Other | | 0.01846 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 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 : 1114379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114379 -389.37762 -389.37762 64.762376 22.557179 -3.9793874 175.70934 -389.37762 0 1114400 -389.37781 -389.37781 45.320055 55.286744 17.808197 62.865223 -389.37781 0 1114500 -389.37791 -389.37791 -0.25979069 -0.4631219 -0.012782741 -0.30346742 -389.37791 0 1114600 -389.37791 -389.37791 -0.97141667 -1.6628525 -0.58863558 -0.66276192 -389.37791 0 1114700 -389.37791 -389.37791 -0.17062461 0.001505944 -0.44636705 -0.067012729 -389.37791 0 1114800 -389.37791 -389.37791 -0.0079773909 -0.00089564995 -0.19894072 0.17590419 -389.37791 0 1114900 -389.37791 -389.37791 -5.3397649e-05 0.00042777882 -6.464457e-05 -0.0005233272 -389.37791 0 1115000 -389.37791 -389.37791 -3.1801421e-05 -3.5888321e-05 -3.0950557e-05 -2.8565386e-05 -389.37791 0 1115053 -389.37791 -389.37791 4.6155172e-08 -5.4791364e-07 1.862396e-07 5.0013956e-07 -389.37791 0 Loop time of 0.423454 on 1 procs for 674 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.377620769 -389.377911369 -389.377911369 Force two-norm initial, final = 0.21587 9.93427e-10 Force max component initial, final = 0.212581 6.63021e-10 Final line search alpha, max atom move = 1 6.63021e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33927 | 0.33927 | 0.33927 | 0.0 | 80.12 Neigh | 0.025188 | 0.025188 | 0.025188 | 0.0 | 5.95 Comm | 0.015148 | 0.015148 | 0.015148 | 0.0 | 3.58 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.03 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.14 Other | | 0.04315 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14463 ave 14463 max 14463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14463 Ave neighs/atom = 124.681 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 : 1115053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115053 -389.37717 -389.37717 75.420786 26.72246 5.2145263 194.32537 -389.37717 0 1115100 -389.37749 -389.37749 -2.0016364 -1.6656514 -23.854075 19.514818 -389.37749 0 1115200 -389.37752 -389.37752 0.048573324 -0.14157434 0.32607742 -0.038783116 -389.37752 0 1115300 -389.37752 -389.37752 -0.012397808 0.028887221 -0.018611682 -0.047468962 -389.37752 0 1115400 -389.37752 -389.37752 0.029678617 -0.098493818 0.1136699 0.073859774 -389.37752 0 1115500 -389.37752 -389.37752 0.055634521 0.052907976 0.055416973 0.058578614 -389.37752 0 1115575 -389.37752 -389.37752 3.2962761e-05 7.5730715e-05 4.9795681e-05 -2.6638113e-05 -389.37752 0 Loop time of 0.346521 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 = -389.377172052 -389.377524051 -389.377524051 Force two-norm initial, final = 0.238553 5.59964e-07 Force max component initial, final = 0.235137 1.31828e-07 Final line search alpha, max atom move = 1 1.31828e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28191 | 0.28191 | 0.28191 | 0.0 | 81.35 Neigh | 0.01613 | 0.01613 | 0.01613 | 0.0 | 4.65 Comm | 0.01214 | 0.01214 | 0.01214 | 0.0 | 3.50 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.13 Other | | 0.0358 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 1115575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115575 -389.37413 -389.37413 84.58988 29.167323 15.649318 208.953 -389.37413 0 1115600 -389.37438 -389.37438 -5.2303245 -3.8624644 -2.3848979 -9.4436113 -389.37438 0 1115700 -389.37454 -389.37454 -0.86056716 -0.27531877 -10.478366 8.1719836 -389.37454 0 1115800 -389.37454 -389.37454 0.66957736 0.7721397 1.0941224 0.14246994 -389.37454 0 1115900 -389.37454 -389.37454 0.16778599 0.15459907 0.49735372 -0.14859482 -389.37454 0 1116000 -389.37454 -389.37454 -0.02752435 -0.0034621051 -0.0062342604 -0.072876685 -389.37454 0 1116100 -389.37454 -389.37454 -0.18589369 -0.22931166 -0.20123428 -0.12713513 -389.37454 0 1116200 -389.37454 -389.37454 -0.032050316 -0.032734251 -0.13474561 0.071328914 -389.37454 0 1116300 -389.37454 -389.37454 -0.10893106 0.11541603 -0.36654126 -0.075667945 -389.37454 0 1116369 -389.37454 -389.37454 0.012394333 -0.0022885588 0.021224315 0.018247244 -389.37454 0 Loop time of 0.530821 on 1 procs for 794 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 = -389.374134274 -389.374543864 -389.374543864 Force two-norm initial, final = 0.257049 3.41365e-05 Force max component initial, final = 0.252883 2.56954e-05 Final line search alpha, max atom move = 1 2.56954e-05 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42934 | 0.42934 | 0.42934 | 0.0 | 80.88 Neigh | 0.027243 | 0.027243 | 0.027243 | 0.0 | 5.13 Comm | 0.018603 | 0.018603 | 0.018603 | 0.0 | 3.50 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.14 Other | | 0.05477 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 1116369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116369 -389.37087 -389.37087 5.7142659 -136.38569 23.395084 130.1334 -389.37087 0 1116400 -389.37101 -389.37101 -1.6793385 -2.3257458 -4.2917289 1.5794591 -389.37101 0 1116500 -389.37104 -389.37104 -0.058397548 -0.076419326 -0.069147734 -0.029625583 -389.37104 0 1116600 -389.37104 -389.37104 0.15545997 0.16872682 0.1883428 0.1093103 -389.37104 0 1116700 -389.37104 -389.37104 0.038992189 0.090805618 0.0033442096 0.022826739 -389.37104 0 1116800 -389.37104 -389.37104 -0.0011327407 0.0004065 0.00073382209 -0.004538544 -389.37104 0 1116900 -389.37104 -389.37104 -0.00028268996 -0.00024980543 -0.0001352753 -0.00046298916 -389.37104 0 1117000 -389.37104 -389.37104 -5.3366261e-05 -6.3826373e-05 -4.7591869e-05 -4.8680539e-05 -389.37104 0 1117075 -389.37104 -389.37104 -2.2096165e-06 -1.8865035e-06 -2.7124799e-06 -2.0298659e-06 -389.37104 0 Loop time of 0.432233 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.370872407 -389.371043851 -389.371043851 Force two-norm initial, final = 0.231221 4.71556e-09 Force max component initial, final = 0.165094 3.28359e-09 Final line search alpha, max atom move = 1 3.28359e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36343 | 0.36343 | 0.36343 | 0.0 | 84.08 Neigh | 0.0086696 | 0.0086696 | 0.0086696 | 0.0 | 2.01 Comm | 0.014327 | 0.014327 | 0.014327 | 0.0 | 3.31 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.14 Other | | 0.04507 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 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 : 1117075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117075 -389.37158 -389.37158 -78.141579 -259.07268 33.193132 -8.5451862 -389.37158 0 1117100 -389.37182 -389.37182 -7.4339907 -3.1721835 -19.889393 0.75960477 -389.37182 0 1117200 -389.37183 -389.37183 0.32772651 0.48363086 0.59590128 -0.096352605 -389.37183 0 1117300 -389.37183 -389.37183 0.76549463 -0.057394205 0.94519137 1.4086867 -389.37183 0 1117400 -389.37183 -389.37183 0.32710661 -0.028523426 0.95643401 0.053409235 -389.37183 0 1117500 -389.37183 -389.37183 -0.00069290407 -0.0011212582 0.00077020784 -0.0017276618 -389.37183 0 1117600 -389.37183 -389.37183 5.7942722e-05 -0.0001554407 6.0468774e-05 0.00026880009 -389.37183 0 1117700 -389.37183 -389.37183 -6.073836e-07 -6.3876391e-07 -5.6221933e-07 -6.2116758e-07 -389.37183 0 1117800 -389.37183 -389.37183 -3.8476132e-09 -4.3735667e-09 -3.6705811e-09 -3.4986917e-09 -389.37183 0 1117844 -389.37183 -389.37183 2.6021887e-10 -3.0154478e-09 -3.6865868e-09 7.4826912e-09 -389.37183 0 Loop time of 0.45702 on 1 procs for 769 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 = -389.371584954 -389.371827401 -389.371827401 Force two-norm initial, final = 0.319093 1.20896e-11 Force max component initial, final = 0.313623 9.05655e-12 Final line search alpha, max atom move = 1 9.05655e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38381 | 0.38381 | 0.38381 | 0.0 | 83.98 Neigh | 0.010965 | 0.010965 | 0.010965 | 0.0 | 2.40 Comm | 0.0151 | 0.0151 | 0.0151 | 0.0 | 3.30 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.14 Other | | 0.04638 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 1117844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117844 -389.37681 -389.37681 -78.544138 -186.28184 50.235431 -99.586011 -389.37681 0 1117900 -389.37715 -389.37715 -5.012746 6.0399494 -16.329368 -4.7488194 -389.37715 0 1118000 -389.37715 -389.37715 -0.29124968 -0.84018142 0.37850997 -0.41207758 -389.37715 0 1118100 -389.37715 -389.37715 -0.2724899 -0.35916696 -0.27722312 -0.18107961 -389.37715 0 1118200 -389.37715 -389.37715 -0.87503221 -0.99199234 -0.78061908 -0.8524852 -389.37715 0 1118300 -389.37715 -389.37715 0.017535419 0.018286045 0.026099567 0.0082206446 -389.37715 0 1118400 -389.37715 -389.37715 0.0070055801 0.0082218328 0.0069878551 0.0058070523 -389.37715 0 1118500 -389.37715 -389.37715 0.0025573631 0.0026927683 0.0038567115 0.0011226094 -389.37715 0 1118600 -389.37715 -389.37715 3.3375925e-05 -3.9139531e-05 0.0001039399 3.5327409e-05 -389.37715 0 1118619 -389.37715 -389.37715 -2.6979164e-07 1.6891847e-05 -6.9988874e-07 -1.7001333e-05 -389.37715 0 Loop time of 0.478 on 1 procs for 775 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 = -389.37680907 -389.377153532 -389.377153532 Force two-norm initial, final = 0.266766 2.91004e-08 Force max component initial, final = 0.225477 2.05777e-08 Final line search alpha, max atom move = 1 2.05777e-08 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40039 | 0.40039 | 0.40039 | 0.0 | 83.76 Neigh | 0.011256 | 0.011256 | 0.011256 | 0.0 | 2.35 Comm | 0.015721 | 0.015721 | 0.015721 | 0.0 | 3.29 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.14 Other | | 0.04982 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 1118619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118619 -389.38401 -389.38401 -62.404396 -103.6867 67.730305 -151.25679 -389.38401 0 1118700 -389.38444 -389.38444 6.9276551 4.3362246 2.9867543 13.459986 -389.38444 0 1118800 -389.38445 -389.38445 0.43014377 0.55266773 0.1074706 0.63029297 -389.38445 0 1118900 -389.38445 -389.38445 0.47126223 0.2145096 1.1746668 0.024610285 -389.38445 0 1119000 -389.38445 -389.38445 0.030229903 0.046576708 0.049938053 -0.0058250518 -389.38445 0 1119100 -389.38445 -389.38445 0.012300687 0.012011382 0.013243804 0.011646874 -389.38445 0 1119197 -389.38445 -389.38445 -0.00020208798 -6.7120359e-05 -0.00024580784 -0.00029333576 -389.38445 0 Loop time of 0.366319 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 = -389.384011181 -389.384448607 -389.384448607 Force two-norm initial, final = 0.241005 5.09722e-07 Force max component initial, final = 0.183055 3.55033e-07 Final line search alpha, max atom move = 1 3.55033e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29726 | 0.29726 | 0.29726 | 0.0 | 81.15 Neigh | 0.019273 | 0.019273 | 0.019273 | 0.0 | 5.26 Comm | 0.012517 | 0.012517 | 0.012517 | 0.0 | 3.42 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.13 Other | | 0.03673 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 1119197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119197 -389.39382 -389.39382 -116.42833 -189.9814 51.350438 -210.65401 -389.39382 0 1119200 -389.39388 -389.39388 36.187574 56.850481 -10.404506 62.116747 -389.39388 0 1119300 -389.39471 -389.39471 0.2220591 0.22295553 0.14523842 0.29798336 -389.39471 0 1119400 -389.39472 -389.39472 -0.49033458 0.056873152 -1.2284999 -0.29937696 -389.39472 0 1119500 -389.39472 -389.39472 -0.12384204 -0.024252678 -0.1796238 -0.16764965 -389.39472 0 1119600 -389.39472 -389.39472 0.03574105 0.023980234 0.041226059 0.042016856 -389.39472 0 1119700 -389.39472 -389.39472 0.00022097545 0.00032977259 -0.00012832511 0.00046147887 -389.39472 0 1119800 -389.39472 -389.39472 1.0898813e-05 1.3591385e-05 -2.9305316e-07 1.9398107e-05 -389.39472 0 1119900 -389.39472 -389.39472 2.1211938e-06 3.0373223e-06 2.0671195e-06 1.2591396e-06 -389.39472 0 1119910 -389.39472 -389.39472 4.0486724e-08 5.9977636e-09 2.2872732e-08 9.2589675e-08 -389.39472 0 Loop time of 0.449179 on 1 procs for 713 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 = -389.393819441 -389.394717909 -389.394717909 Force two-norm initial, final = 0.354145 7.79774e-10 Force max component initial, final = 0.254902 1.77505e-10 Final line search alpha, max atom move = 1 1.77505e-10 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37395 | 0.37395 | 0.37395 | 0.0 | 83.25 Neigh | 0.012861 | 0.012861 | 0.012861 | 0.0 | 2.86 Comm | 0.01512 | 0.01512 | 0.01512 | 0.0 | 3.37 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.14 Other | | 0.04648 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 1119910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119910 -389.41012 -389.41012 -117.1094 -185.52961 48.785616 -214.58421 -389.41012 0 1120000 -389.41116 -389.41116 4.3556949 -9.3062275 17.403636 4.9696761 -389.41116 0 1120100 -389.41117 -389.41117 0.12604366 0.2073103 0.044559158 0.12626153 -389.41117 0 1120200 -389.41117 -389.41117 0.063889172 0.19567673 -0.039218217 0.035209001 -389.41117 0 1120300 -389.41117 -389.41117 -0.00013315617 -0.00028326479 -9.2245553e-06 -0.00010697916 -389.41117 0 1120400 -389.41117 -389.41117 -5.4723308e-06 -5.8623338e-06 -3.4451982e-06 -7.1094603e-06 -389.41117 0 1120500 -389.41117 -389.41117 4.069301e-08 7.7543364e-08 2.6047875e-08 1.848779e-08 -389.41117 0 1120574 -389.41117 -389.41117 -1.3437196e-09 -5.5433776e-09 9.2851263e-09 -7.7729075e-09 -389.41117 0 Loop time of 0.407293 on 1 procs for 664 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 = -389.410120085 -389.411171178 -389.411171178 Force two-norm initial, final = 0.354156 1.61623e-11 Force max component initial, final = 0.259587 1.12263e-11 Final line search alpha, max atom move = 1 1.12263e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33483 | 0.33483 | 0.33483 | 0.0 | 82.21 Neigh | 0.016488 | 0.016488 | 0.016488 | 0.0 | 4.05 Comm | 0.014001 | 0.014001 | 0.014001 | 0.0 | 3.44 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.14 Other | | 0.04132 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 1120574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120574 -389.43071 -389.43071 -72.839148 -96.40807 50.394477 -172.50385 -389.43071 0 1120600 -389.43128 -389.43128 -9.4725587 -0.45967494 -9.9998373 -17.958164 -389.43128 0 1120700 -389.43146 -389.43146 -1.19681 -0.90711173 -1.8589615 -0.82435682 -389.43146 0 1120800 -389.43146 -389.43146 -0.89583347 -0.39640724 -0.80254199 -1.4885512 -389.43146 0 1120900 -389.43146 -389.43146 -0.95504398 -1.4247977 -0.050857886 -1.3894764 -389.43146 0 1121000 -389.43146 -389.43146 0.080589148 0.21965447 -0.18470921 0.20682218 -389.43146 0 1121100 -389.43146 -389.43146 0.0039219182 -0.0045342273 0.020847671 -0.0045476888 -389.43146 0 1121200 -389.43146 -389.43146 0.0011961505 0.0043025544 -0.0036696244 0.0029555216 -389.43146 0 1121201 -389.43146 -389.43146 -0.0023550688 -0.0018234718 -0.0034370961 -0.0018046386 -389.43146 0 Loop time of 0.399023 on 1 procs for 627 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 = -389.430709044 -389.431460797 -389.431460797 Force two-norm initial, final = 0.25277 5.29986e-06 Force max component initial, final = 0.208617 4.15494e-06 Final line search alpha, max atom move = 1 4.15494e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32045 | 0.32045 | 0.32045 | 0.0 | 80.31 Neigh | 0.024826 | 0.024826 | 0.024826 | 0.0 | 6.22 Comm | 0.013907 | 0.013907 | 0.013907 | 0.0 | 3.49 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.03 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.13 Other | | 0.03917 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121201 -389.45017 -389.45017 -62.624005 -62.981679 14.372848 -139.26318 -389.45017 0 1121300 -389.45072 -389.45072 -0.010582571 -1.2162476 1.0897845 0.094715431 -389.45072 0 1121400 -389.45073 -389.45073 0.06075863 0.079404029 0.084079258 0.018792603 -389.45073 0 1121500 -389.45073 -389.45073 -0.0054103563 0.011151377 -0.005476565 -0.021905881 -389.45073 0 1121600 -389.45073 -389.45073 0.031079104 0.030961042 0.031134311 0.031141959 -389.45073 0 1121674 -389.45073 -389.45073 -0.0034543005 -0.0042574741 -0.002268984 -0.0038364435 -389.45073 0 Loop time of 0.319658 on 1 procs for 473 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.450173525 -389.450732332 -389.450732332 Force two-norm initial, final = 0.191764 7.59946e-06 Force max component initial, final = 0.16838 5.14642e-06 Final line search alpha, max atom move = 1 5.14642e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25201 | 0.25201 | 0.25201 | 0.0 | 78.84 Neigh | 0.024021 | 0.024021 | 0.024021 | 0.0 | 7.51 Comm | 0.011316 | 0.011316 | 0.011316 | 0.0 | 3.54 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.13 Other | | 0.03183 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 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 : 1121674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121674 -389.46445 -389.46445 -105.83659 -81.781693 -18.185934 -217.54215 -389.46445 0 1121700 -389.46521 -389.46521 38.731917 38.173243 34.440242 43.582266 -389.46521 0 1121800 -389.4658 -389.4658 6.9644132 13.47914 10.170711 -2.7566111 -389.4658 0 1121900 -389.46581 -389.46581 0.42805465 0.35174548 0.35384838 0.5785701 -389.46581 0 1122000 -389.46581 -389.46581 -0.18359383 -0.40084999 -0.042844991 -0.1070865 -389.46581 0 1122100 -389.46581 -389.46581 0.12235566 -0.0022773902 0.1433051 0.22603927 -389.46581 0 1122200 -389.46581 -389.46581 0.21281535 0.25396289 0.38491605 -0.00043288217 -389.46581 0 1122300 -389.46581 -389.46581 0.079389546 0.07831057 0.10625822 0.053599847 -389.46581 0 1122400 -389.46581 -389.46581 0.057659938 0.26846915 -0.079109743 -0.016379595 -389.46581 0 1122495 -389.46581 -389.46581 -7.7845375e-06 -0.000149535 2.0152945e-05 0.00010602844 -389.46581 0 Loop time of 0.529156 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 = -389.464453638 -389.465814932 -389.465814932 Force two-norm initial, final = 0.28582 5.23601e-07 Force max component initial, final = 0.262972 1.8064e-07 Final line search alpha, max atom move = 1 1.8064e-07 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42386 | 0.42386 | 0.42386 | 0.0 | 80.10 Neigh | 0.034787 | 0.034787 | 0.034787 | 0.0 | 6.57 Comm | 0.018307 | 0.018307 | 0.018307 | 0.0 | 3.46 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.12 Other | | 0.05141 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14517 ave 14517 max 14517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14517 Ave neighs/atom = 125.147 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 : 1122495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122495 -389.47577 -389.47577 -138.73872 -79.345841 -10.736775 -326.13353 -389.47577 0 1122500 -389.47634 -389.47634 -192.068 -169.5241 -97.434492 -309.24541 -389.47634 0 1122600 -389.47816 -389.47816 -4.0720936 -4.4971935 -14.70052 6.9814323 -389.47816 0 1122700 -389.47827 -389.47827 2.8974193 1.5742522 3.1127473 4.0052585 -389.47827 0 1122800 -389.47828 -389.47828 0.12823821 0.14453343 0.11826229 0.12191891 -389.47828 0 1122900 -389.47828 -389.47828 0.100756 0.24114496 0.0056674911 0.055455541 -389.47828 0 1123000 -389.47828 -389.47828 0.17382533 0.46765307 -0.08102057 0.13484351 -389.47828 0 1123100 -389.47828 -389.47828 0.066579324 0.097365782 0.030866849 0.07150534 -389.47828 0 1123200 -389.47828 -389.47828 -0.046026548 -0.047798179 -0.052676515 -0.037604951 -389.47828 0 1123300 -389.47828 -389.47828 -0.0049880438 -0.0058103824 -0.0091308582 -2.2890667e-05 -389.47828 0 1123329 -389.47828 -389.47828 -0.027194576 -0.072790462 -0.0054523698 -0.0033408965 -389.47828 0 Loop time of 0.580056 on 1 procs for 834 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.475770522 -389.478276486 -389.478276486 Force two-norm initial, final = 0.40849 8.83789e-05 Force max component initial, final = 0.394044 8.78648e-05 Final line search alpha, max atom move = 1 8.78648e-05 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4482 | 0.4482 | 0.4482 | 0.0 | 77.27 Neigh | 0.053817 | 0.053817 | 0.053817 | 0.0 | 9.28 Comm | 0.020931 | 0.020931 | 0.020931 | 0.0 | 3.61 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.03 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.13 Other | | 0.0562 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 150 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 : 1123329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123329 -389.48287 -389.48287 -71.728292 -33.782101 7.2162303 -188.61901 -389.48287 0 1123400 -389.48326 -389.48326 -20.639219 -22.837304 -29.170645 -9.9097067 -389.48326 0 1123500 -389.48328 -389.48328 -0.47364709 0.56618056 -1.6339347 -0.35318712 -389.48328 0 1123600 -389.48328 -389.48328 -0.079526485 -0.091071281 -0.076849057 -0.070659117 -389.48328 0 1123700 -389.48328 -389.48328 -0.00030923392 -0.00030142141 -0.00033396291 -0.00029231742 -389.48328 0 1123714 -389.48328 -389.48328 2.7815149e-05 -0.00062078471 -0.0021844042 0.0028886343 -389.48328 0 Loop time of 0.260569 on 1 procs for 385 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 = -389.482867074 -389.483284663 -389.483284663 Force two-norm initial, final = 0.232488 4.44867e-06 Force max component initial, final = 0.227747 3.48873e-06 Final line search alpha, max atom move = 1 3.48873e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21217 | 0.21217 | 0.21217 | 0.0 | 81.43 Neigh | 0.012722 | 0.012722 | 0.012722 | 0.0 | 4.88 Comm | 0.0088451 | 0.0088451 | 0.0088451 | 0.0 | 3.39 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.16 Other | | 0.02635 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 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 : 1123714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123714 -389.47687 -389.47687 9.7399043 5.2072786 28.557272 -4.5448375 -389.47687 0 1123800 -389.47699 -389.47699 0.7562608 0.37332457 1.6228728 0.27258505 -389.47699 0 1123900 -389.47699 -389.47699 0.7793215 -0.2130998 1.9844723 0.56659203 -389.47699 0 1124000 -389.47699 -389.47699 0.30532252 0.31676286 0.55481846 0.044386245 -389.47699 0 1124100 -389.47699 -389.47699 -0.060083763 -0.114464 -0.044367376 -0.021419915 -389.47699 0 1124200 -389.47699 -389.47699 -0.056197823 -0.028151549 -0.061994528 -0.078447392 -389.47699 0 1124300 -389.47699 -389.47699 -0.0020869358 -0.0027367143 -0.0016170589 -0.0019070341 -389.47699 0 1124337 -389.47699 -389.47699 0.0031908009 0.013301613 0.0073728874 -0.011102098 -389.47699 0 Loop time of 0.388689 on 1 procs for 623 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 = -389.476865411 -389.47699281 -389.47699281 Force two-norm initial, final = 0.0521983 2.41633e-05 Force max component initial, final = 0.0344737 1.60583e-05 Final line search alpha, max atom move = 1 1.60583e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3309 | 0.3309 | 0.3309 | 0.0 | 85.13 Neigh | 0.0042791 | 0.0042791 | 0.0042791 | 0.0 | 1.10 Comm | 0.012497 | 0.012497 | 0.012497 | 0.0 | 3.22 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.03 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.14 Other | | 0.04038 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14607 ave 14607 max 14607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14607 Ave neighs/atom = 125.922 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 : 1124337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124337 -389.45953 -389.45953 81.712981 42.785452 51.347745 151.00575 -389.45953 0 1124400 -389.46028 -389.46028 5.4645755 2.222219 13.746606 0.42490134 -389.46028 0 1124500 -389.46034 -389.46034 2.2201776 1.1448818 3.8912112 1.6244398 -389.46034 0 1124600 -389.46034 -389.46034 1.1321163 0.54171645 1.8679841 0.98664839 -389.46034 0 1124700 -389.46035 -389.46035 0.05161969 1.1271815 -1.1205528 0.14823032 -389.46035 0 1124800 -389.46035 -389.46035 0.030684597 0.047394265 0.021231987 0.02342754 -389.46035 0 1124900 -389.46035 -389.46035 -0.00040515356 -0.00075712999 0.00017339021 -0.0006317209 -389.46035 0 1125000 -389.46035 -389.46035 -8.0044087e-05 9.7752534e-05 -0.00041556079 7.7675995e-05 -389.46035 0 1125012 -389.46035 -389.46035 -7.60273e-05 -1.4820647e-05 -0.00022960503 1.634378e-05 -389.46035 0 Loop time of 0.438092 on 1 procs for 675 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 = -389.459527647 -389.460346178 -389.460346178 Force two-norm initial, final = 0.212592 2.79556e-07 Force max component initial, final = 0.182297 2.77257e-07 Final line search alpha, max atom move = 1 2.77257e-07 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35478 | 0.35478 | 0.35478 | 0.0 | 80.98 Neigh | 0.023983 | 0.023983 | 0.023983 | 0.0 | 5.47 Comm | 0.01505 | 0.01505 | 0.01505 | 0.0 | 3.44 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.03 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.13 Other | | 0.04357 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14583 ave 14583 max 14583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14583 Ave neighs/atom = 125.716 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 : 1125012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125012 -389.43538 -389.43538 146.32769 94.752968 74.906748 269.32335 -389.43538 0 1125100 -389.4372 -389.4372 -13.293314 -7.5120761 -8.4054391 -23.962426 -389.4372 0 1125200 -389.43724 -389.43724 -0.36659596 -0.023251456 -0.79220481 -0.2843316 -389.43724 0 1125300 -389.43724 -389.43724 -0.47996696 0.041967022 -0.64883476 -0.83303313 -389.43724 0 1125400 -389.43724 -389.43724 -0.02933753 -0.0078755824 -0.055145266 -0.024991741 -389.43724 0 1125500 -389.43724 -389.43724 -0.00034955178 -0.0014144725 -0.0010850147 0.0014508319 -389.43724 0 1125600 -389.43724 -389.43724 -0.00035051798 0.0034987479 -0.00083563066 -0.0037146712 -389.43724 0 1125700 -389.43724 -389.43724 -0.00033318085 -5.6022562e-05 -0.00045927713 -0.00048424287 -389.43724 0 1125753 -389.43724 -389.43724 -5.5419756e-05 -5.6468454e-05 -5.5328222e-05 -5.4462593e-05 -389.43724 0 Loop time of 0.497915 on 1 procs for 741 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 = -389.435377272 -389.437244356 -389.437244356 Force two-norm initial, final = 0.370494 1.23555e-07 Force max component initial, final = 0.325206 6.82202e-08 Final line search alpha, max atom move = 1 6.82202e-08 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39406 | 0.39406 | 0.39406 | 0.0 | 79.14 Neigh | 0.036453 | 0.036453 | 0.036453 | 0.0 | 7.32 Comm | 0.017626 | 0.017626 | 0.017626 | 0.0 | 3.54 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.13 Other | | 0.04899 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 107 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 : 1125753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125753 -389.41048 -389.41048 192.39752 160.97222 80.882604 335.33773 -389.41048 0 1125800 -389.4127 -389.4127 -17.516728 -21.362313 -30.914187 -0.27368282 -389.4127 0 1125900 -389.41307 -389.41307 1.0445283 1.6381069 2.0463514 -0.55087344 -389.41307 0 1126000 -389.41308 -389.41308 2.0450742 2.0867661 1.365793 2.6826635 -389.41308 0 1126100 -389.41308 -389.41308 0.60732959 0.64692751 0.26199007 0.9130712 -389.41308 0 1126200 -389.41308 -389.41308 -0.084262279 -0.099566981 -0.17844914 0.025229279 -389.41308 0 1126300 -389.41308 -389.41308 -0.29501865 -0.33321388 -0.47773686 -0.074105197 -389.41308 0 1126400 -389.41308 -389.41308 -0.3227117 -0.26977618 -0.51652966 -0.18182927 -389.41308 0 1126500 -389.41308 -389.41308 9.7280484e-05 -0.0089357608 -0.0013279275 0.01055553 -389.41308 0 1126600 -389.41308 -389.41308 -4.1059458e-06 0.00091741284 2.7755328e-05 -0.000957486 -389.41308 0 1126694 -389.41308 -389.41308 -5.7422514e-07 -6.3529736e-07 -5.2890384e-07 -5.5847421e-07 -389.41308 0 Loop time of 0.608411 on 1 procs for 941 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.410482935 -389.413079178 -389.413079178 Force two-norm initial, final = 0.47393 1.88835e-09 Force max component initial, final = 0.405079 7.67833e-10 Final line search alpha, max atom move = 1 7.67833e-10 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49384 | 0.49384 | 0.49384 | 0.0 | 81.17 Neigh | 0.031045 | 0.031045 | 0.031045 | 0.0 | 5.10 Comm | 0.020978 | 0.020978 | 0.020978 | 0.0 | 3.45 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.14 Other | | 0.06153 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14504 ave 14504 max 14504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14504 Ave neighs/atom = 125.034 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 : 1126694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126694 -389.39069 -389.39069 186.56983 207.0181 38.171411 314.51996 -389.39069 0 1126700 -389.39188 -389.39188 58.504585 67.794298 36.451864 71.267594 -389.39188 0 1126800 -389.39274 -389.39274 -3.6565545 2.157587 -9.3933493 -3.7339014 -389.39274 0 1126900 -389.39278 -389.39278 -0.17511425 -0.22227659 -0.18580267 -0.11726348 -389.39278 0 1127000 -389.39278 -389.39278 -0.12747046 -0.10814979 -0.17260661 -0.10165499 -389.39278 0 1127083 -389.39278 -389.39278 -8.3030153e-05 -0.00076002555 0.00080797874 -0.00029704366 -389.39278 0 Loop time of 0.261869 on 1 procs for 389 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 = -389.390685944 -389.392779864 -389.392779864 Force two-norm initial, final = 0.470177 1.39266e-06 Force max component initial, final = 0.380123 9.77115e-07 Final line search alpha, max atom move = 1 9.77115e-07 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20354 | 0.20354 | 0.20354 | 0.0 | 77.73 Neigh | 0.023134 | 0.023134 | 0.023134 | 0.0 | 8.83 Comm | 0.0094438 | 0.0094438 | 0.0094438 | 0.0 | 3.61 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.13 Other | | 0.02532 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 1127083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127083 -389.37657 -389.37657 96.232575 125.2558 -45.762555 209.20448 -389.37657 0 1127100 -389.37737 -389.37737 -1.2219681 -9.9604491 11.065699 -4.7711541 -389.37737 0 1127200 -389.37753 -389.37753 8.1129047 10.597112 7.7955459 5.9460561 -389.37753 0 1127300 -389.37753 -389.37753 -0.97997671 -0.94742124 -0.84417779 -1.1483311 -389.37753 0 1127400 -389.37753 -389.37753 0.0021412877 0.0040596651 0.0013747958 0.00098940211 -389.37753 0 1127500 -389.37753 -389.37753 -9.6420405e-07 1.1959432e-05 -1.3568743e-05 -1.2833004e-06 -389.37753 0 1127549 -389.37753 -389.37753 1.3205229e-05 1.2354419e-05 1.4944297e-05 1.2316972e-05 -389.37753 0 Loop time of 0.314617 on 1 procs for 466 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 = -389.376572758 -389.377528623 -389.377528623 Force two-norm initial, final = 0.310871 2.79267e-08 Force max component initial, final = 0.252948 1.80763e-08 Final line search alpha, max atom move = 1 1.80763e-08 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25907 | 0.25907 | 0.25907 | 0.0 | 82.35 Neigh | 0.01185 | 0.01185 | 0.01185 | 0.0 | 3.77 Comm | 0.010566 | 0.010566 | 0.010566 | 0.0 | 3.36 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.14 Other | | 0.03258 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 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 : 1127549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127549 -389.36349 -389.36349 21.496979 25.054487 -102.38191 141.81836 -389.36349 0 1127600 -389.36395 -389.36395 -30.791995 -43.894014 -16.276442 -32.20553 -389.36395 0 1127700 -389.36397 -389.36397 0.53757439 0.79389031 0.37776862 0.44106423 -389.36397 0 1127800 -389.36397 -389.36397 0.12624406 0.11374078 0.16631284 0.098678578 -389.36397 0 1127900 -389.36397 -389.36397 0.010254122 0.015156044 0.012027634 0.0035786862 -389.36397 0 1127990 -389.36397 -389.36397 -0.0069455776 -0.0062614299 -0.0079681547 -0.0066071483 -389.36397 0 Loop time of 0.284722 on 1 procs for 441 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 = -389.363493959 -389.363965283 -389.363965283 Force two-norm initial, final = 0.221665 1.46493e-05 Force max component initial, final = 0.171507 9.63887e-06 Final line search alpha, max atom move = 1 9.63887e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23387 | 0.23387 | 0.23387 | 0.0 | 82.14 Neigh | 0.011453 | 0.011453 | 0.011453 | 0.0 | 4.02 Comm | 0.0096762 | 0.0096762 | 0.0096762 | 0.0 | 3.40 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.14 Other | | 0.02924 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 1127990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127990 -389.35173 -389.35173 62.052805 110.14087 -90.542331 166.55987 -389.35173 0 1128000 -389.35211 -389.35211 80.325416 65.755554 101.95059 73.270101 -389.35211 0 1128100 -389.35228 -389.35228 0.10671584 1.13291 -7.0029932 6.1902307 -389.35228 0 1128200 -389.35229 -389.35229 0.02342303 0.02597837 0.01198487 0.03230585 -389.35229 0 1128300 -389.35229 -389.35229 0.0068070976 0.0073460783 0.0050253062 0.0080499084 -389.35229 0 1128349 -389.35229 -389.35229 -0.0021914557 -0.0022939986 -0.0019375273 -0.0023428413 -389.35229 0 Loop time of 0.246338 on 1 procs for 359 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 = -389.351733761 -389.352288553 -389.352288553 Force two-norm initial, final = 0.272012 4.64692e-06 Force max component initial, final = 0.201444 2.83324e-06 Final line search alpha, max atom move = 1 2.83324e-06 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19687 | 0.19687 | 0.19687 | 0.0 | 79.92 Neigh | 0.015875 | 0.015875 | 0.015875 | 0.0 | 6.44 Comm | 0.0085948 | 0.0085948 | 0.0085948 | 0.0 | 3.49 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.03 Modify | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.13 Other | | 0.02461 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 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 : 1128349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128349 -389.34444 -389.34444 122.45404 234.77854 -67.786642 200.37023 -389.34444 0 1128400 -389.34512 -389.34512 58.436953 32.040758 86.423725 56.846375 -389.34512 0 1128500 -389.34518 -389.34518 0.035606775 0.11997438 -0.045070444 0.031916386 -389.34518 0 1128600 -389.34518 -389.34518 0.029490369 0.023218279 0.030568694 0.034684132 -389.34518 0 1128700 -389.34518 -389.34518 0.24037088 0.25857057 0.22578022 0.23676184 -389.34518 0 1128800 -389.34518 -389.34518 0.00050843148 0.00071578504 0.00070474459 0.00010476481 -389.34518 0 1128900 -389.34518 -389.34518 4.251609e-07 4.4531056e-07 -2.7564665e-07 1.1058188e-06 -389.34518 0 1128915 -389.34518 -389.34518 -3.387362e-06 -3.6894148e-06 -3.4094703e-06 -3.0632007e-06 -389.34518 0 Loop time of 0.371952 on 1 procs for 566 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.344440762 -389.345179518 -389.345179518 Force two-norm initial, final = 0.387586 7.16856e-09 Force max component initial, final = 0.283991 4.46265e-09 Final line search alpha, max atom move = 1 4.46265e-09 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31119 | 0.31119 | 0.31119 | 0.0 | 83.66 Neigh | 0.0090816 | 0.0090816 | 0.0090816 | 0.0 | 2.44 Comm | 0.012362 | 0.012362 | 0.012362 | 0.0 | 3.32 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.15 Other | | 0.03867 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 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 : 1128915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128915 -389.34401 -389.34401 150.29031 284.31785 -45.763472 212.31656 -389.34401 0 1129000 -389.34475 -389.34475 -1.2951946 -1.4548872 -1.5647013 -0.86599542 -389.34475 0 1129100 -389.34476 -389.34476 -0.15896841 -0.52609944 0.32022563 -0.27103143 -389.34476 0 1129200 -389.34476 -389.34476 0.014996123 -0.12808189 0.073211204 0.099859058 -389.34476 0 1129300 -389.34476 -389.34476 0.010805805 0.010922633 0.0094176565 0.012077124 -389.34476 0 1129374 -389.34476 -389.34476 0.00017255392 -0.00025626092 -0.00068349343 0.0014574161 -389.34476 0 Loop time of 0.30701 on 1 procs for 459 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 = -389.344006008 -389.344758978 -389.344758978 Force two-norm initial, final = 0.436767 3.06794e-06 Force max component initial, final = 0.343999 1.76334e-06 Final line search alpha, max atom move = 1 1.76334e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25021 | 0.25021 | 0.25021 | 0.0 | 81.50 Neigh | 0.013767 | 0.013767 | 0.013767 | 0.0 | 4.48 Comm | 0.010492 | 0.010492 | 0.010492 | 0.0 | 3.42 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.03 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.14 Other | | 0.03204 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 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 : 1129374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129374 -389.34704 -389.34704 66.302593 71.633383 -29.014181 156.28858 -389.34704 0 1129400 -389.34726 -389.34726 -69.064672 -45.764641 -120.36606 -41.063315 -389.34726 0 1129500 -389.34734 -389.34734 0.044826113 0.036796869 0.09804107 -0.00035959968 -389.34734 0 1129600 -389.34734 -389.34734 0.26497346 0.31193193 0.24606926 0.2369192 -389.34734 0 1129700 -389.34734 -389.34734 -0.055542717 -0.16042152 0.099092571 -0.10529921 -389.34734 0 1129800 -389.34734 -389.34734 -0.10987603 -0.10762424 -0.13796601 -0.084037847 -389.34734 0 1129900 -389.34734 -389.34734 -2.0143611e-05 6.12369e-05 -0.00032275173 0.00020108399 -389.34734 0 1129910 -389.34734 -389.34734 -0.00024570449 -0.00024982932 -0.00024863124 -0.00023865292 -389.34734 0 Loop time of 0.339014 on 1 procs for 536 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 = -389.347039863 -389.347340868 -389.347340868 Force two-norm initial, final = 0.212935 5.96817e-07 Force max component initial, final = 0.189151 3.02405e-07 Final line search alpha, max atom move = 1 3.02405e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2799 | 0.2799 | 0.2799 | 0.0 | 82.56 Neigh | 0.012172 | 0.012172 | 0.012172 | 0.0 | 3.59 Comm | 0.011572 | 0.011572 | 0.011572 | 0.0 | 3.41 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.13 Other | | 0.03481 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14459 Ave neighs/atom = 124.647 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 : 1129910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129910 -389.34782 -389.34782 55.407784 18.192731 -9.9509183 157.98154 -389.34782 0 1130000 -389.34809 -389.34809 2.164808 -1.8452483 4.1155425 4.2241299 -389.34809 0 1130100 -389.3481 -389.3481 3.4357865 2.4039669 3.9084989 3.9948937 -389.3481 0 1130200 -389.3481 -389.3481 0.95489687 0.93059861 1.1501978 0.78389425 -389.3481 0 1130300 -389.3481 -389.3481 0.61327544 0.84585555 0.9056071 0.08836367 -389.3481 0 1130400 -389.3481 -389.3481 -0.0025191038 0.083011765 -0.075369997 -0.01519908 -389.3481 0 1130459 -389.3481 -389.3481 -3.0423698e-06 -1.1928979e-05 1.9111859e-05 -1.6309989e-05 -389.3481 0 Loop time of 0.365993 on 1 procs for 549 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 = -389.347816842 -389.348099766 -389.348099766 Force two-norm initial, final = 0.193904 7.31446e-08 Force max component initial, final = 0.191231 2.31411e-08 Final line search alpha, max atom move = 1 2.31411e-08 Iterations, force evaluations = 549 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29924 | 0.29924 | 0.29924 | 0.0 | 81.76 Neigh | 0.014244 | 0.014244 | 0.014244 | 0.0 | 3.89 Comm | 0.012861 | 0.012861 | 0.012861 | 0.0 | 3.51 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.14 Other | | 0.03903 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 1130459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130459 -389.34677 -389.34677 77.782292 38.824664 11.662635 182.85958 -389.34677 0 1130500 -389.34702 -389.34702 -10.050498 -4.6169795 0.20954433 -25.744058 -389.34702 0 1130600 -389.34715 -389.34715 -0.086349183 -0.43627857 0.06281462 0.1144164 -389.34715 0 1130700 -389.34715 -389.34715 -0.14695391 0.053164944 -0.25735648 -0.23667019 -389.34715 0 1130800 -389.34715 -389.34715 -0.090209536 -0.090492536 -0.090362023 -0.089774048 -389.34715 0 1130873 -389.34715 -389.34715 0.0015027474 0.0019952495 0.0012094995 0.0013034931 -389.34715 0 Loop time of 0.271464 on 1 procs for 414 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 = -389.346766319 -389.347151851 -389.347151851 Force two-norm initial, final = 0.227685 9.75787e-06 Force max component initial, final = 0.221383 2.41633e-06 Final line search alpha, max atom move = 1 2.41633e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20491 | 0.20491 | 0.20491 | 0.0 | 75.48 Neigh | 0.030656 | 0.030656 | 0.030656 | 0.0 | 11.29 Comm | 0.010078 | 0.010078 | 0.010078 | 0.0 | 3.71 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.12 Other | | 0.02543 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 Neighbor list builds = 96 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 : 1130873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130873 -389.34516 -389.34516 51.987971 -28.508848 34.559072 149.91369 -389.34516 0 1130900 -389.34528 -389.34528 3.9548336 1.2115536 2.5838173 8.0691299 -389.34528 0 1131000 -389.34538 -389.34538 5.3278356 9.9432669 1.5135204 4.5267194 -389.34538 0 1131100 -389.34538 -389.34538 -0.11017911 -0.16854448 -0.063707955 -0.098284884 -389.34538 0 1131200 -389.34538 -389.34538 0.037174894 0.032017056 0.038217874 0.041289753 -389.34538 0 1131300 -389.34538 -389.34538 -0.00083155442 -0.0077335148 0.0013080462 0.0039308053 -389.34538 0 1131400 -389.34538 -389.34538 0.00016461558 0.00028603057 0.0002311777 -2.3361532e-05 -389.34538 0 1131424 -389.34538 -389.34538 0.0004422764 0.0007411409 0.00070819378 -0.00012250548 -389.34538 0 Loop time of 0.348544 on 1 procs for 551 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 = -389.345159997 -389.345383493 -389.345383493 Force two-norm initial, final = 0.190276 1.45902e-06 Force max component initial, final = 0.181537 8.97745e-07 Final line search alpha, max atom move = 1 8.97745e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28181 | 0.28181 | 0.28181 | 0.0 | 80.85 Neigh | 0.01919 | 0.01919 | 0.01919 | 0.0 | 5.51 Comm | 0.01211 | 0.01211 | 0.01211 | 0.0 | 3.47 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.13 Other | | 0.03487 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14468 ave 14468 max 14468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14468 Ave neighs/atom = 124.724 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 : 1131424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131424 -389.3468 -389.3468 -57.273862 -222.91304 56.284998 -5.1935449 -389.3468 0 1131500 -389.34697 -389.34697 -0.23940383 -0.30047541 -0.18115561 -0.23658046 -389.34697 0 1131600 -389.34697 -389.34697 -0.12509622 -0.18955875 -0.031201902 -0.15452801 -389.34697 0 1131700 -389.34697 -389.34697 -0.11150756 -0.11192959 0.091646384 -0.31423948 -389.34697 0 1131800 -389.34697 -389.34697 -0.33949757 -0.51855757 -0.23357596 -0.26635916 -389.34697 0 1131900 -389.34697 -389.34697 0.00081357802 0.00036119702 0.00097083011 0.0011087069 -389.34697 0 1132000 -389.34697 -389.34697 0.00043825107 0.0020812555 -0.0021616995 0.0013951972 -389.34697 0 1132023 -389.34697 -389.34697 -0.0022039865 -0.0010959613 -0.0046415134 -0.00087448497 -389.34697 0 Loop time of 0.365636 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 = -389.346795107 -389.346971805 -389.346971805 Force two-norm initial, final = 0.280658 5.88963e-06 Force max component initial, final = 0.269979 5.61993e-06 Final line search alpha, max atom move = 1 5.61993e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3107 | 0.3107 | 0.3107 | 0.0 | 84.97 Neigh | 0.0035081 | 0.0035081 | 0.0035081 | 0.0 | 0.96 Comm | 0.01185 | 0.01185 | 0.01185 | 0.0 | 3.24 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.15 Other | | 0.03893 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 1132023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132023 -389.35449 -389.35449 -80.772046 -205.76498 78.490673 -115.04183 -389.35449 0 1132100 -389.3549 -389.3549 -1.6548979 2.5476605 -7.1101019 -0.40225231 -389.3549 0 1132200 -389.35491 -389.35491 -0.86753654 -0.25049466 -1.2905025 -1.0616124 -389.35491 0 1132300 -389.35491 -389.35491 -0.2077898 -0.17030679 -0.23697078 -0.21609181 -389.35491 0 1132400 -389.35491 -389.35491 0.19036521 -0.13489831 0.29073592 0.41525803 -389.35491 0 1132500 -389.35491 -389.35491 -0.010115052 -0.0093953436 0.041095707 -0.062045519 -389.35491 0 1132600 -389.35491 -389.35491 -0.011621349 -0.086807806 0.074395645 -0.022451886 -389.35491 0 1132700 -389.35491 -389.35491 -0.0044476265 -0.0065391467 -0.00015671087 -0.006647022 -389.35491 0 1132770 -389.35491 -389.35491 -0.00010058336 -0.00046539615 -0.0012642533 0.0014278994 -389.35491 0 Loop time of 0.443906 on 1 procs for 747 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.354494146 -389.354907544 -389.354907544 Force two-norm initial, final = 0.30432 6.11552e-06 Force max component initial, final = 0.249183 1.72918e-06 Final line search alpha, max atom move = 1 1.72918e-06 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37101 | 0.37101 | 0.37101 | 0.0 | 83.58 Neigh | 0.011779 | 0.011779 | 0.011779 | 0.0 | 2.65 Comm | 0.014882 | 0.014882 | 0.014882 | 0.0 | 3.35 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.14 Other | | 0.0455 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 1132770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132770 -389.36678 -389.36678 -57.236986 -100.60872 94.617363 -165.7196 -389.36678 0 1132800 -389.36724 -389.36724 -16.00458 -36.17918 6.3276627 -18.162223 -389.36724 0 1132900 -389.36731 -389.36731 6.9088737 6.0223808 7.143662 7.5605784 -389.36731 0 1133000 -389.36731 -389.36731 0.080509218 0.0093169499 0.13141289 0.10079781 -389.36731 0 1133100 -389.36731 -389.36731 0.17834282 0.16950652 0.01794569 0.34757625 -389.36731 0 1133200 -389.36731 -389.36731 3.7175432e-06 -0.00012775107 -2.4787472e-05 0.00016369117 -389.36731 0 1133300 -389.36731 -389.36731 2.427044e-07 5.5288688e-07 -1.2170409e-06 1.3922672e-06 -389.36731 0 1133304 -389.36731 -389.36731 3.3553877e-05 3.4607931e-05 4.0553089e-05 2.5500613e-05 -389.36731 0 Loop time of 0.324552 on 1 procs for 534 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.366778283 -389.36731061 -389.36731061 Force two-norm initial, final = 0.265309 7.16549e-08 Force max component initial, final = 0.200651 4.90812e-08 Final line search alpha, max atom move = 1 4.90812e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26594 | 0.26594 | 0.26594 | 0.0 | 81.94 Neigh | 0.014448 | 0.014448 | 0.014448 | 0.0 | 4.45 Comm | 0.011091 | 0.011091 | 0.011091 | 0.0 | 3.42 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.12 Other | | 0.03257 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 1133304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133304 -389.38076 -389.38076 -43.131468 -31.515212 88.574205 -186.4534 -389.38076 0 1133400 -389.38141 -389.38141 5.6577391 -26.24555 10.6258 32.592967 -389.38141 0 1133500 -389.38142 -389.38142 -0.48103403 -0.80090057 -0.59753183 -0.044669688 -389.38142 0 1133600 -389.38142 -389.38142 -0.25299756 -0.26784748 -0.1281806 -0.3629646 -389.38142 0 1133700 -389.38142 -389.38142 -0.15257181 -0.16207612 -0.14636161 -0.14927771 -389.38142 0 1133762 -389.38142 -389.38142 0.012455187 0.013040712 0.015455422 0.0088694261 -389.38142 0 Loop time of 0.307452 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 = -389.380762194 -389.381420926 -389.381420926 Force two-norm initial, final = 0.2574 4.95523e-05 Force max component initial, final = 0.225716 1.87027e-05 Final line search alpha, max atom move = 1 1.87027e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24693 | 0.24693 | 0.24693 | 0.0 | 80.31 Neigh | 0.017786 | 0.017786 | 0.017786 | 0.0 | 5.78 Comm | 0.010875 | 0.010875 | 0.010875 | 0.0 | 3.54 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.13 Other | | 0.03141 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 1133762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133762 -389.39527 -389.39527 -124.51458 -139.12153 12.671463 -247.09367 -389.39527 0 1133800 -389.39648 -389.39648 27.411526 -19.724288 25.43645 76.522415 -389.39648 0 1133900 -389.39663 -389.39663 0.88957126 2.5462879 0.1610504 -0.038624516 -389.39663 0 1134000 -389.39663 -389.39663 0.74810318 1.447414 -0.0010278438 0.79792339 -389.39663 0 1134100 -389.39663 -389.39663 0.61561911 1.4044367 0.14428902 0.2981316 -389.39663 0 1134200 -389.39663 -389.39663 0.0076257026 0.0015637881 0.024559364 -0.0032460442 -389.39663 0 1134300 -389.39663 -389.39663 0.00017857773 0.00023650323 0.00025162337 4.7606587e-05 -389.39663 0 1134307 -389.39663 -389.39663 -5.4999242e-05 0.0004363417 0.0011341406 -0.0017354801 -389.39663 0 Loop time of 0.334203 on 1 procs for 545 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 = -389.395273583 -389.396633139 -389.396633139 Force two-norm initial, final = 0.350716 2.65563e-06 Force max component initial, final = 0.299072 2.10093e-06 Final line search alpha, max atom move = 1 2.10093e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27418 | 0.27418 | 0.27418 | 0.0 | 82.04 Neigh | 0.014053 | 0.014053 | 0.014053 | 0.0 | 4.20 Comm | 0.011519 | 0.011519 | 0.011519 | 0.0 | 3.45 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.14 Other | | 0.03387 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 42 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 : 1134307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134307 -389.41365 -389.41365 -208.60572 -254.83304 -69.618829 -301.3653 -389.41365 0 1134400 -389.41583 -389.41583 3.1363005 7.7363064 0.30267288 1.3699221 -389.41583 0 1134500 -389.41585 -389.41585 0.40550055 0.38127041 0.024260826 0.81097043 -389.41585 0 1134600 -389.41585 -389.41585 -0.023387246 -0.030129367 -0.020090711 -0.019941659 -389.41585 0 1134700 -389.41585 -389.41585 -0.0023203074 -0.0026154969 -0.0020436806 -0.0023017449 -389.41585 0 1134800 -389.41585 -389.41585 -1.361038e-05 1.162298e-05 -2.4682754e-05 -2.7771367e-05 -389.41585 0 1134834 -389.41585 -389.41585 5.3749139e-05 5.1227846e-05 5.4949211e-05 5.5070358e-05 -389.41585 0 Loop time of 0.327203 on 1 procs for 527 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 = -389.413648696 -389.415845913 -389.415845913 Force two-norm initial, final = 0.493826 1.13196e-07 Force max component initial, final = 0.36463 6.66377e-08 Final line search alpha, max atom move = 1 6.66377e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2645 | 0.2645 | 0.2645 | 0.0 | 80.84 Neigh | 0.017408 | 0.017408 | 0.017408 | 0.0 | 5.32 Comm | 0.011594 | 0.011594 | 0.011594 | 0.0 | 3.54 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.13 Other | | 0.03318 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 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 : 1134834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134834 -389.43493 -389.43493 -179.87798 -198.32376 -70.886133 -270.42404 -389.43493 0 1134900 -389.43665 -389.43665 -0.62699651 6.231599 -6.3173678 -1.7952207 -389.43665 0 1135000 -389.43678 -389.43678 -0.625783 -2.6830053 1.01607 -0.21041378 -389.43678 0 1135100 -389.43678 -389.43678 0.080093854 0.025059506 0.1719156 0.043306457 -389.43678 0 1135200 -389.43678 -389.43678 0.5890849 0.66948971 0.71727795 0.38048705 -389.43678 0 1135300 -389.43678 -389.43678 0.00036986458 0.00087428864 0.0014643641 -0.001229059 -389.43678 0 1135386 -389.43678 -389.43678 3.0586093e-05 -0.00010589804 -1.2089303e-06 0.00019886525 -389.43678 0 Loop time of 0.350084 on 1 procs for 552 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 = -389.434925296 -389.436783332 -389.436783332 Force two-norm initial, final = 0.424041 9.77792e-07 Force max component initial, final = 0.327031 2.70999e-07 Final line search alpha, max atom move = 1 2.70999e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28154 | 0.28154 | 0.28154 | 0.0 | 80.42 Neigh | 0.020439 | 0.020439 | 0.020439 | 0.0 | 5.84 Comm | 0.012416 | 0.012416 | 0.012416 | 0.0 | 3.55 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.13 Other | | 0.03515 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 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 : 1135386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135386 -389.4544 -389.4544 -185.5306 -153.02512 -49.500843 -354.06584 -389.4544 0 1135400 -389.45598 -389.45598 5.533519 14.14873 21.740724 -19.288897 -389.45598 0 1135500 -389.45772 -389.45772 6.4875218 4.4022947 6.6063489 8.4539219 -389.45772 0 1135600 -389.4578 -389.4578 -0.30755297 0.14213553 -0.46740274 -0.59739171 -389.4578 0 1135700 -389.4578 -389.4578 -0.63227084 -0.6880152 -0.80895173 -0.39984559 -389.4578 0 1135800 -389.4578 -389.4578 0.24347783 0.15567496 0.25181688 0.32294164 -389.4578 0 1135900 -389.4578 -389.4578 0.10683881 -0.0096807542 0.25932097 0.070876206 -389.4578 0 1136000 -389.4578 -389.4578 0.036296293 0.020303336 0.011329064 0.077256479 -389.4578 0 1136100 -389.4578 -389.4578 -0.010543183 0.0055355962 -0.03415056 -0.0030145854 -389.4578 0 1136200 -389.4578 -389.4578 0.087872068 0.068969834 0.087439518 0.10720685 -389.4578 0 1136300 -389.4578 -389.4578 0.047424521 0.047589461 0.043239147 0.051444954 -389.4578 0 1136318 -389.4578 -389.4578 0.0021063899 -0.0027701123 0.0070984083 0.0019908738 -389.4578 0 Loop time of 0.623773 on 1 procs for 932 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 = -389.454400996 -389.457803919 -389.457803919 Force two-norm initial, final = 0.478148 2.154e-05 Force max component initial, final = 0.427996 8.57164e-06 Final line search alpha, max atom move = 1 8.57164e-06 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4916 | 0.4916 | 0.4916 | 0.0 | 78.81 Neigh | 0.048389 | 0.048389 | 0.048389 | 0.0 | 7.76 Comm | 0.022318 | 0.022318 | 0.022318 | 0.0 | 3.58 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.03 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.13 Other | | 0.06048 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14555 ave 14555 max 14555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14555 Ave neighs/atom = 125.474 Neighbor list builds = 156 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 : 1136318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136318 -389.47716 -389.47716 -219.51226 -128.93802 -32.026144 -497.57261 -389.47716 0 1136400 -389.48161 -389.48161 4.4389964 20.271209 16.925652 -23.879872 -389.48161 0 1136500 -389.48184 -389.48184 1.1387003 -2.1643587 5.4174139 0.16304562 -389.48184 0 1136600 -389.48184 -389.48184 0.85109068 1.1560128 0.89741725 0.49984205 -389.48184 0 1136700 -389.48184 -389.48184 -0.021187204 -0.18205665 -0.099740791 0.21823582 -389.48184 0 1136800 -389.48185 -389.48185 0.056258386 0.060699939 0.055000064 0.053075155 -389.48185 0 1136900 -389.48185 -389.48185 0.0077126905 0.017403338 0.005637701 9.7033073e-05 -389.48185 0 1137000 -389.48185 -389.48185 0.0010256738 0.00097119251 0.0011135005 0.00099232849 -389.48185 0 1137001 -389.48185 -389.48185 -3.126146e-06 5.29222e-06 6.5387148e-05 -8.0057807e-05 -389.48185 0 Loop time of 0.4681 on 1 procs for 683 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.477163487 -389.481845232 -389.481845232 Force two-norm initial, final = 0.629109 1.74762e-07 Force max component initial, final = 0.601043 9.67686e-08 Final line search alpha, max atom move = 1 9.67686e-08 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3563 | 0.3563 | 0.3563 | 0.0 | 76.12 Neigh | 0.048464 | 0.048464 | 0.048464 | 0.0 | 10.35 Comm | 0.017453 | 0.017453 | 0.017453 | 0.0 | 3.73 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.03 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.13 Other | | 0.04514 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14617 ave 14617 max 14617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14617 Ave neighs/atom = 126.009 Neighbor list builds = 137 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 : 1137001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137001 -389.49936 -389.49936 -146.10613 -69.969825 -12.429427 -355.91913 -389.49936 0 1137100 -389.50096 -389.50096 1.428747 1.6093115 1.4495425 1.227387 -389.50096 0 1137200 -389.50097 -389.50097 0.10084635 -0.61361193 0.13589885 0.78025214 -389.50097 0 1137300 -389.50097 -389.50097 0.42786452 0.81524404 0.43583073 0.032518807 -389.50097 0 1137400 -389.50097 -389.50097 -0.0019627085 0.068930053 0.038864868 -0.11368305 -389.50097 0 1137500 -389.50097 -389.50097 -0.053397303 -0.051410052 -0.057991772 -0.050790085 -389.50097 0 1137600 -389.50097 -389.50097 0.0018533649 0.0040153598 0.0025137192 -0.00096898414 -389.50097 0 1137624 -389.50097 -389.50097 0.00025899369 0.001367898 -9.6329871e-05 -0.00049458704 -389.50097 0 Loop time of 0.376916 on 1 procs for 623 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 = -389.499363336 -389.500974989 -389.500974989 Force two-norm initial, final = 0.442917 1.77624e-06 Force max component initial, final = 0.429628 1.65038e-06 Final line search alpha, max atom move = 1 1.65038e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31044 | 0.31044 | 0.31044 | 0.0 | 82.36 Neigh | 0.014527 | 0.014527 | 0.014527 | 0.0 | 3.85 Comm | 0.01294 | 0.01294 | 0.01294 | 0.0 | 3.43 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.13 Other | | 0.03842 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 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 : 1137624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137624 -389.50772 -389.50772 -64.560661 -31.302995 8.2439255 -170.62291 -389.50772 0 1137700 -389.50798 -389.50798 6.4991688 10.416478 2.7740947 6.3069333 -389.50798 0 1137800 -389.50799 -389.50799 0.60062312 0.43509432 0.76650345 0.60027159 -389.50799 0 1137900 -389.50799 -389.50799 -0.00044338698 0.00060385792 0.0011206908 -0.0030547097 -389.50799 0 1138000 -389.50799 -389.50799 -0.00046304631 0.0075000749 -0.0073649848 -0.001524229 -389.50799 0 1138048 -389.50799 -389.50799 5.8877238e-05 0.0045992204 -0.0033773692 -0.0010452195 -389.50799 0 Loop time of 0.261085 on 1 procs for 424 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 = -389.507723065 -389.507986104 -389.507986104 Force two-norm initial, final = 0.21094 7.01135e-06 Force max component initial, final = 0.205888 5.54879e-06 Final line search alpha, max atom move = 1 5.54879e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21244 | 0.21244 | 0.21244 | 0.0 | 81.37 Neigh | 0.01272 | 0.01272 | 0.01272 | 0.0 | 4.87 Comm | 0.0089598 | 0.0089598 | 0.0089598 | 0.0 | 3.43 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.15 Other | | 0.02652 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 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 : 1138048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138048 -389.50046 -389.50046 4.1669655 -9.8490545 23.528156 -1.1782046 -389.50046 0 1138100 -389.50051 -389.50051 -0.96836508 -0.059112753 -1.9413663 -0.90461614 -389.50051 0 1138200 -389.50051 -389.50051 -0.013039664 -0.043549266 0.030753858 -0.026323585 -389.50051 0 1138300 -389.50051 -389.50051 -0.017824206 -0.017687271 -0.022413595 -0.013371753 -389.50051 0 1138314 -389.50051 -389.50051 -0.001715755 0.001068766 -0.0046672801 -0.0015487509 -389.50051 0 Loop time of 0.158537 on 1 procs for 266 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 = -389.500461414 -389.50050936 -389.50050936 Force two-norm initial, final = 0.039364 2.21108e-05 Force max component initial, final = 0.0283874 5.63108e-06 Final line search alpha, max atom move = 1 5.63108e-06 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13546 | 0.13546 | 0.13546 | 0.0 | 85.44 Neigh | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.38 Comm | 0.0052261 | 0.0052261 | 0.0052261 | 0.0 | 3.30 Output | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.03 Modify | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.14 Other | | 0.01698 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 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 : 1138314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138314 -389.48014 -389.48014 22.505006 -36.996653 -15.826429 120.3381 -389.48014 0 1138400 -389.4805 -389.4805 -0.13050186 -1.4839596 -0.26373401 1.356188 -389.4805 0 1138500 -389.48051 -389.48051 0.19097237 0.20700782 -0.13165308 0.49756238 -389.48051 0 1138600 -389.48051 -389.48051 0.65485613 0.45093957 0.38004675 1.1335821 -389.48051 0 1138700 -389.48051 -389.48051 0.3454749 0.33122301 0.33120389 0.3739978 -389.48051 0 1138800 -389.48051 -389.48051 0.0020701586 -0.00086387249 0.016557182 -0.0094828335 -389.48051 0 1138900 -389.48051 -389.48051 -0.0028594571 0.0060340696 -0.0062693144 -0.0083431266 -389.48051 0 1139000 -389.48051 -389.48051 -5.3481496e-05 -4.5240431e-05 7.5844551e-06 -0.00012278851 -389.48051 0 1139100 -389.48051 -389.48051 -9.9531328e-07 -1.490641e-06 -1.6781687e-06 1.8286986e-07 -389.48051 0 1139111 -389.48051 -389.48051 3.261036e-08 -1.2843234e-08 7.4587632e-09 1.0321555e-07 -389.48051 0 Loop time of 0.495706 on 1 procs for 797 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.480136716 -389.480505969 -389.480505969 Force two-norm initial, final = 0.162037 1.61945e-10 Force max component initial, final = 0.145193 1.24516e-10 Final line search alpha, max atom move = 1 1.24516e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41595 | 0.41595 | 0.41595 | 0.0 | 83.91 Neigh | 0.0090032 | 0.0090032 | 0.0090032 | 0.0 | 1.82 Comm | 0.016548 | 0.016548 | 0.016548 | 0.0 | 3.34 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.14 Other | | 0.05336 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14601 ave 14601 max 14601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14601 Ave neighs/atom = 125.871 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 : 1139111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139111 -389.45235 -389.45235 40.823977 -38.488132 -53.879625 214.83969 -389.45235 0 1139200 -389.45321 -389.45321 7.0158514 5.0357205 3.0251994 12.986634 -389.45321 0 1139300 -389.45323 -389.45323 0.34559714 0.69247534 0.54229471 -0.19797864 -389.45323 0 1139400 -389.45323 -389.45323 0.3914454 0.69577794 0.5093307 -0.030772423 -389.45323 0 1139500 -389.45323 -389.45323 0.16044033 0.1183017 0.18563631 0.17738298 -389.45323 0 1139600 -389.45323 -389.45323 0.12976644 0.12971255 0.15061249 0.10897428 -389.45323 0 1139700 -389.45323 -389.45323 -0.00089140695 -0.0028527536 -4.8207162e-05 0.00022673985 -389.45323 0 1139800 -389.45323 -389.45323 -0.00075856672 0.0040233129 -0.0028352121 -0.003463801 -389.45323 0 1139900 -389.45323 -389.45323 -4.2397519e-07 4.4404581e-06 5.9298746e-06 -1.1642258e-05 -389.45323 0 1139906 -389.45323 -389.45323 -5.3548185e-08 -2.7747975e-07 1.0795824e-06 -9.6274725e-07 -389.45323 0 Loop time of 0.517688 on 1 procs for 795 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 = -389.45235457 -389.453231239 -389.453231239 Force two-norm initial, final = 0.281476 3.26475e-09 Force max component initial, final = 0.259233 1.30302e-09 Final line search alpha, max atom move = 1 1.30302e-09 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.421 | 0.421 | 0.421 | 0.0 | 81.32 Neigh | 0.023837 | 0.023837 | 0.023837 | 0.0 | 4.60 Comm | 0.018118 | 0.018118 | 0.018118 | 0.0 | 3.50 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.13 Other | | 0.05391 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14599 ave 14599 max 14599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14599 Ave neighs/atom = 125.853 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 : 1139906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139906 -389.42271 -389.42271 101.05017 38.590114 -41.20216 305.76255 -389.42271 0 1140000 -389.42432 -389.42432 15.46605 4.2034481 8.600829 33.593872 -389.42432 0 1140100 -389.42434 -389.42434 0.77433122 0.15403662 0.40230856 1.7666485 -389.42434 0 1140200 -389.42434 -389.42434 1.1115144 0.096110619 1.3901158 1.8483169 -389.42434 0 1140300 -389.42434 -389.42434 -0.099228141 -0.20856307 -0.11475134 0.02562999 -389.42434 0 1140400 -389.42434 -389.42434 -0.0067197432 -0.0070248717 -0.0064808703 -0.0066534875 -389.42434 0 1140500 -389.42434 -389.42434 -0.00056982934 -0.00041951655 -0.00058586922 -0.00070410226 -389.42434 0 1140600 -389.42434 -389.42434 -9.9142913e-06 -1.1977274e-05 -2.6748525e-06 -1.5090748e-05 -389.42434 0 1140612 -389.42434 -389.42434 2.5115297e-06 2.4823836e-06 2.5298931e-06 2.5223124e-06 -389.42434 0 Loop time of 0.453639 on 1 procs for 706 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 = -389.422710911 -389.424344855 -389.424344855 Force two-norm initial, final = 0.387551 5.45975e-09 Force max component initial, final = 0.368996 3.05456e-09 Final line search alpha, max atom move = 1 3.05456e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36365 | 0.36365 | 0.36365 | 0.0 | 80.16 Neigh | 0.02654 | 0.02654 | 0.02654 | 0.0 | 5.85 Comm | 0.016599 | 0.016599 | 0.016599 | 0.0 | 3.66 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.14 Other | | 0.04612 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 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 : 1140612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140612 -389.39717 -389.39717 184.40807 166.78915 -3.5925379 390.0276 -389.39717 0 1140700 -389.39967 -389.39967 -26.14374 -31.366015 -32.545548 -14.519655 -389.39967 0 1140800 -389.39979 -389.39979 2.9590608 2.567743 1.3059755 5.003464 -389.39979 0 1140900 -389.39979 -389.39979 0.11356052 0.12813086 0.08767585 0.12487484 -389.39979 0 1141000 -389.39979 -389.39979 0.027481086 0.048797366 -0.00053909126 0.034184982 -389.39979 0 1141100 -389.39979 -389.39979 0.00012479402 9.534558e-05 0.00027953749 -5.0101158e-07 -389.39979 0 1141200 -389.39979 -389.39979 -2.4096241e-05 -3.4645605e-05 -9.1460129e-06 -2.8497106e-05 -389.39979 0 1141300 -389.39979 -389.39979 -2.803911e-06 -3.0081359e-06 -3.3306031e-06 -2.0729939e-06 -389.39979 0 1141400 -389.39979 -389.39979 -6.9473759e-09 -1.6246173e-08 -1.0815364e-08 6.2194095e-09 -389.39979 0 1141429 -389.39979 -389.39979 -4.0638943e-10 -5.7072457e-09 -8.5284785e-10 5.3409253e-09 -389.39979 0 Loop time of 0.580009 on 1 procs for 817 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.397173304 -389.399792382 -389.399792382 Force two-norm initial, final = 0.524629 2.47509e-11 Force max component initial, final = 0.470819 6.89243e-12 Final line search alpha, max atom move = 1 6.89243e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45416 | 0.45416 | 0.45416 | 0.0 | 78.30 Neigh | 0.044235 | 0.044235 | 0.044235 | 0.0 | 7.63 Comm | 0.020927 | 0.020927 | 0.020927 | 0.0 | 3.61 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.15 Other | | 0.05966 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 126 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141429 -389.38146 -389.38146 233.28155 247.98509 19.574723 432.28484 -389.38146 0 1141500 -389.38432 -389.38432 -1.6776173 -2.7009693 -2.2572011 -0.07468163 -389.38432 0 1141600 -389.3845 -389.3845 -0.23887868 0.034624717 -0.44225596 -0.30900479 -389.3845 0 1141700 -389.3845 -389.3845 -0.39704469 -0.45235844 -0.48577212 -0.25300352 -389.3845 0 1141800 -389.3845 -389.3845 0.19601073 0.4741893 0.091830834 0.022012045 -389.3845 0 1141900 -389.3845 -389.3845 0.048392253 0.011248379 -0.0058250488 0.13975343 -389.3845 0 1142000 -389.3845 -389.3845 -0.014128109 0.056992121 0.0011371353 -0.10051358 -389.3845 0 1142096 -389.3845 -389.3845 0.0016169823 0.00055701156 -0.0084565347 0.01275047 -389.3845 0 Loop time of 0.404187 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 = -389.381456211 -389.384504845 -389.384504845 Force two-norm initial, final = 0.613252 2.1835e-05 Force max component initial, final = 0.522076 1.53955e-05 Final line search alpha, max atom move = 1 1.53955e-05 Iterations, force evaluations = 667 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32242 | 0.32242 | 0.32242 | 0.0 | 79.77 Neigh | 0.02773 | 0.02773 | 0.02773 | 0.0 | 6.86 Comm | 0.014162 | 0.014162 | 0.014162 | 0.0 | 3.50 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.13 Other | | 0.03925 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 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 : 1142096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142096 -389.39208 -389.39208 -200.55307 -92.803992 -117.34451 -391.51071 -389.39208 0 1142100 -389.39244 -389.39244 -284.76385 -454.88575 -405.06396 5.6581532 -389.39244 0 1142200 -389.39454 -389.39454 0.9579447 10.734174 -3.1108569 -4.7494826 -389.39454 0 1142300 -389.3946 -389.3946 -0.48880965 -0.48323897 -0.48522081 -0.49796917 -389.3946 0 1142400 -389.3946 -389.3946 -0.2294274 -0.35150474 -0.26027333 -0.07650414 -389.3946 0 1142500 -389.3946 -389.3946 0.1776182 0.19315955 0.1712659 0.16842916 -389.3946 0 1142600 -389.3946 -389.3946 0.00091369741 0.00083827539 0.00093580835 0.0009670085 -389.3946 0 1142656 -389.3946 -389.3946 -1.5000824e-07 -6.2164964e-07 2.639852e-06 -2.468227e-06 -389.3946 0 Loop time of 0.361488 on 1 procs for 560 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 = -389.39207527 -389.394603211 -389.394603211 Force two-norm initial, final = 0.514207 5.69992e-09 Force max component initial, final = 0.473098 3.18788e-09 Final line search alpha, max atom move = 1 3.18788e-09 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27554 | 0.27554 | 0.27554 | 0.0 | 76.22 Neigh | 0.038105 | 0.038105 | 0.038105 | 0.0 | 10.54 Comm | 0.013407 | 0.013407 | 0.013407 | 0.0 | 3.71 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.03 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.12 Other | | 0.03392 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 116 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 : 1142656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142656 -389.38116 -389.38116 225.53983 228.72233 14.705535 433.19162 -389.38116 0 1142700 -389.38358 -389.38358 -20.869411 3.2714827 -24.36519 -41.514525 -389.38358 0 1142800 -389.38393 -389.38393 3.8843992 -0.39765236 8.4150791 3.6357709 -389.38393 0 1142900 -389.38395 -389.38395 1.021912 0.82464729 1.379895 0.86119356 -389.38395 0 1143000 -389.38395 -389.38395 0.33822834 0.30277515 0.32524067 0.38666921 -389.38395 0 1143100 -389.38395 -389.38395 -0.08672427 -0.099486407 -0.071760927 -0.088925477 -389.38395 0 1143200 -389.38395 -389.38395 -0.017006484 -0.015037151 -0.019468048 -0.016514253 -389.38395 0 1143300 -389.38395 -389.38395 -0.0053133403 -0.0054419117 -0.0060060704 -0.0044920389 -389.38395 0 1143400 -389.38395 -389.38395 -0.0043900757 -0.0008299446 -0.0065492349 -0.0057910475 -389.38395 0 1143418 -389.38395 -389.38395 -2.983271e-06 -0.00011157198 0.00010381619 -1.1940218e-06 -389.38395 0 Loop time of 0.48205 on 1 procs for 762 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 = -389.381162942 -389.383945505 -389.383945505 Force two-norm initial, final = 0.601036 3.20413e-07 Force max component initial, final = 0.523184 1.34814e-07 Final line search alpha, max atom move = 1 1.34814e-07 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3875 | 0.3875 | 0.3875 | 0.0 | 80.39 Neigh | 0.028636 | 0.028636 | 0.028636 | 0.0 | 5.94 Comm | 0.016782 | 0.016782 | 0.016782 | 0.0 | 3.48 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.03 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.14 Other | | 0.04833 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14524 ave 14524 max 14524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14524 Ave neighs/atom = 125.207 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 : 1143418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143418 -389.37704 -389.37704 204.07816 223.15269 1.8713369 387.21046 -389.37704 0 1143500 -389.37892 -389.37892 24.332981 31.759748 16.864322 24.374874 -389.37892 0 1143600 -389.379 -389.379 0.48647373 0.6424149 0.48198859 0.3350177 -389.379 0 1143700 -389.379 -389.379 -0.020872237 0.032608444 -0.054084218 -0.041140937 -389.379 0 1143800 -389.379 -389.379 0.089681864 0.033082453 0.20741798 0.028545157 -389.379 0 1143816 -389.379 -389.379 0.0049087521 0.0046738479 0.021623068 -0.01157066 -389.379 0 Loop time of 0.248098 on 1 procs for 398 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.377037672 -389.379002167 -389.379002167 Force two-norm initial, final = 0.546974 3.35375e-05 Force max component initial, final = 0.467902 2.61485e-05 Final line search alpha, max atom move = 1 2.61485e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19807 | 0.19807 | 0.19807 | 0.0 | 79.84 Neigh | 0.016087 | 0.016087 | 0.016087 | 0.0 | 6.48 Comm | 0.0087523 | 0.0087523 | 0.0087523 | 0.0 | 3.53 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.13 Other | | 0.02478 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 1143816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143816 -389.37877 -389.37877 212.2036 321.72115 0.26042038 314.62924 -389.37877 0 1143900 -389.38002 -389.38002 -10.325769 12.80447 -24.937723 -18.844053 -389.38002 0 1144000 -389.38005 -389.38005 -0.30423237 -0.48236287 -0.15214739 -0.27818684 -389.38005 0 1144100 -389.38005 -389.38005 -0.45261999 -1.4728031 0.12350201 -0.0085588827 -389.38005 0 1144200 -389.38005 -389.38005 -0.50652058 -0.69664691 -0.42990568 -0.39300914 -389.38005 0 1144300 -389.38005 -389.38005 0.013564284 0.016337366 0.012298323 0.012057163 -389.38005 0 1144400 -389.38005 -389.38005 8.8713808e-05 5.433323e-05 0.00017260928 3.9198915e-05 -389.38005 0 1144478 -389.38005 -389.38005 1.3104391e-05 1.5345023e-05 9.5719719e-06 1.4396179e-05 -389.38005 0 Loop time of 0.409125 on 1 procs for 662 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 = -389.378768968 -389.380046618 -389.380046618 Force two-norm initial, final = 0.5492 4.18283e-08 Force max component initial, final = 0.388935 1.85521e-08 Final line search alpha, max atom move = 1 1.85521e-08 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33092 | 0.33092 | 0.33092 | 0.0 | 80.88 Neigh | 0.022034 | 0.022034 | 0.022034 | 0.0 | 5.39 Comm | 0.014164 | 0.014164 | 0.014164 | 0.0 | 3.46 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.15 Other | | 0.04131 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 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 : 1144478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144478 -389.38454 -389.38454 136.1517 190.76948 -3.6053734 221.291 -389.38454 0 1144500 -389.38496 -389.38496 60.111665 51.247659 102.12168 26.965656 -389.38496 0 1144600 -389.3851 -389.3851 -12.186085 -10.595979 -14.986078 -10.976199 -389.3851 0 1144700 -389.38511 -389.38511 0.0051268588 0.056190509 -0.030470787 -0.010339146 -389.38511 0 1144800 -389.38511 -389.38511 -0.00094503269 -0.0056568543 -0.00083264689 0.0036544031 -389.38511 0 1144900 -389.38511 -389.38511 -1.9575894e-07 -1.0239038e-07 -1.6069491e-07 -3.2419152e-07 -389.38511 0 1145000 -389.38511 -389.38511 6.2644452e-09 2.2206804e-08 8.891249e-09 -1.2304717e-08 -389.38511 0 1145050 -389.38511 -389.38511 1.5240617e-08 1.4546707e-08 1.6308568e-08 1.4866577e-08 -389.38511 0 Loop time of 0.380633 on 1 procs for 572 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 = -389.384543758 -389.385106804 -389.385106804 Force two-norm initial, final = 0.356493 3.41031e-11 Force max component initial, final = 0.267624 1.97318e-11 Final line search alpha, max atom move = 1 1.97318e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31558 | 0.31558 | 0.31558 | 0.0 | 82.91 Neigh | 0.0099738 | 0.0099738 | 0.0099738 | 0.0 | 2.62 Comm | 0.013183 | 0.013183 | 0.013183 | 0.0 | 3.46 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.14 Other | | 0.04122 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14471 ave 14471 max 14471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14471 Ave neighs/atom = 124.75 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 : 1145050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145050 -389.38765 -389.38765 67.010316 21.071192 -0.76630828 180.72606 -389.38765 0 1145100 -389.38791 -389.38791 -0.43327769 -2.6135753 0.37463467 0.93910753 -389.38791 0 1145200 -389.38795 -389.38795 0.10026586 -0.29829389 0.12275674 0.47633472 -389.38795 0 1145300 -389.38795 -389.38795 0.044360493 0.031074565 0.045981178 0.056025738 -389.38795 0 1145366 -389.38795 -389.38795 -0.013699663 -0.010587967 -0.0084685906 -0.02204243 -389.38795 0 Loop time of 0.203589 on 1 procs for 316 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 = -389.387646684 -389.38794518 -389.38794518 Force two-norm initial, final = 0.221557 3.99385e-05 Force max component initial, final = 0.218618 2.66595e-05 Final line search alpha, max atom move = 1 2.66595e-05 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15629 | 0.15629 | 0.15629 | 0.0 | 76.77 Neigh | 0.019894 | 0.019894 | 0.019894 | 0.0 | 9.77 Comm | 0.0075161 | 0.0075161 | 0.0075161 | 0.0 | 3.69 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.12 Other | | 0.01958 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14463 ave 14463 max 14463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14463 Ave neighs/atom = 124.681 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 : 1145366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145366 -389.38692 -389.38692 78.820071 27.367171 7.8571855 201.23586 -389.38692 0 1145400 -389.38722 -389.38722 -1.9093044 -2.6260669 -1.2760811 -1.8257651 -389.38722 0 1145500 -389.38729 -389.38729 -3.8686421 -6.2299271 -1.073412 -4.3025871 -389.38729 0 1145600 -389.38729 -389.38729 0.85373075 1.0356161 0.6678822 0.85769393 -389.38729 0 1145700 -389.38729 -389.38729 0.19778696 0.16003469 0.29970229 0.13362391 -389.38729 0 1145800 -389.38729 -389.38729 0.00029233097 0.00032059193 0.00016673125 0.00038966975 -389.38729 0 1145812 -389.38729 -389.38729 0.00018152644 0.00013266358 0.0002557621 0.00015615363 -389.38729 0 Loop time of 0.313406 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 = -389.386924362 -389.387291397 -389.387291397 Force two-norm initial, final = 0.247032 1.15832e-06 Force max component initial, final = 0.243464 3.09528e-07 Final line search alpha, max atom move = 1 3.09528e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25736 | 0.25736 | 0.25736 | 0.0 | 82.12 Neigh | 0.010638 | 0.010638 | 0.010638 | 0.0 | 3.39 Comm | 0.011012 | 0.011012 | 0.011012 | 0.0 | 3.51 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.03 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.14 Other | | 0.03386 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 1145812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145812 -389.38336 -389.38336 85.37037 24.818566 16.629325 214.66322 -389.38336 0 1145900 -389.38375 -389.38375 1.9117354 4.947467 1.8007778 -1.0130387 -389.38375 0 1146000 -389.38376 -389.38376 2.7030587 0.50911762 2.5278089 5.0722495 -389.38376 0 1146100 -389.38377 -389.38377 1.6944211 2.1139256 0.3518031 2.6175348 -389.38377 0 1146200 -389.38378 -389.38378 0.67521108 0.63013022 -2.4181498 3.8136528 -389.38378 0 1146300 -389.38378 -389.38378 0.050957637 0.12357098 0.029760296 -0.00045836863 -389.38378 0 1146400 -389.38378 -389.38378 0.0067400731 0.010573433 0.00055378812 0.0090929978 -389.38378 0 1146500 -389.38378 -389.38378 0.011246264 0.017548421 -0.03047731 0.046667681 -389.38378 0 1146600 -389.38378 -389.38378 0.00011933825 -0.00069565264 0.00059418427 0.00045948313 -389.38378 0 1146700 -389.38378 -389.38378 1.0349363e-05 4.6052097e-05 -5.6685333e-05 4.1681326e-05 -389.38378 0 1146800 -389.38378 -389.38378 1.9161358e-08 -4.7501322e-08 5.7645983e-08 4.7339412e-08 -389.38378 0 1146860 -389.38378 -389.38378 4.2663417e-08 2.7745371e-08 5.4303033e-08 4.5941847e-08 -389.38378 0 Loop time of 0.66283 on 1 procs for 1048 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 = -389.383362386 -389.383782647 -389.383782647 Force two-norm initial, final = 0.263303 9.53772e-11 Force max component initial, final = 0.259757 6.57328e-11 Final line search alpha, max atom move = 1 6.57328e-11 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55237 | 0.55237 | 0.55237 | 0.0 | 83.33 Neigh | 0.017968 | 0.017968 | 0.017968 | 0.0 | 2.71 Comm | 0.022381 | 0.022381 | 0.022381 | 0.0 | 3.38 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.14 Other | | 0.06901 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 1146860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146860 -389.37949 -389.37949 0.78410211 -150.35821 20.333287 132.37723 -389.37949 0 1146900 -389.37964 -389.37964 4.9313707 6.7688236 4.7395432 3.2857453 -389.37964 0 1147000 -389.37967 -389.37967 -0.11930547 0.066781433 -0.24735658 -0.17734127 -389.37967 0 1147100 -389.37967 -389.37967 -0.17469992 -0.18562837 -0.16305759 -0.1754138 -389.37967 0 1147200 -389.37967 -389.37967 0.00016571167 0.0011975583 -0.00064411582 -5.6307485e-05 -389.37967 0 1147300 -389.37967 -389.37967 -5.273045e-07 -3.3253722e-06 3.0688291e-06 -1.3253705e-06 -389.37967 0 1147400 -389.37967 -389.37967 -6.2901575e-10 5.3501218e-08 -6.1053455e-09 -4.9282919e-08 -389.37967 0 1147475 -389.37967 -389.37967 -2.3711794e-08 -1.2112402e-08 -4.0617821e-08 -1.8405159e-08 -389.37967 0 Loop time of 0.399897 on 1 procs for 615 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.379486732 -389.379665872 -389.379665872 Force two-norm initial, final = 0.245036 5.7647e-11 Force max component initial, final = 0.181982 4.91623e-11 Final line search alpha, max atom move = 1 4.91623e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33737 | 0.33737 | 0.33737 | 0.0 | 84.36 Neigh | 0.0065846 | 0.0065846 | 0.0065846 | 0.0 | 1.65 Comm | 0.013038 | 0.013038 | 0.013038 | 0.0 | 3.26 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.14 Other | | 0.04223 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 1147475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147475 -389.37939 -389.37939 -80.144164 -263.96333 26.102251 -2.5714155 -389.37939 0 1147500 -389.37963 -389.37963 0.87421371 4.951407 4.7091218 -7.0378876 -389.37963 0 1147600 -389.37963 -389.37963 -0.015310499 -0.0012269092 -0.036598852 -0.0081057361 -389.37963 0 1147700 -389.37963 -389.37963 -0.13622861 -0.16151054 -0.14526901 -0.10190628 -389.37963 0 1147792 -389.37963 -389.37963 -0.031548821 -0.065030141 -0.034989474 0.0053731525 -389.37963 0 Loop time of 0.200517 on 1 procs for 317 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 = -389.379388225 -389.379631826 -389.379631826 Force two-norm initial, final = 0.323803 9.07885e-05 Force max component initial, final = 0.319496 7.87293e-05 Final line search alpha, max atom move = 1 7.87293e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16609 | 0.16609 | 0.16609 | 0.0 | 82.83 Neigh | 0.006671 | 0.006671 | 0.006671 | 0.0 | 3.33 Comm | 0.0068231 | 0.0068231 | 0.0068231 | 0.0 | 3.40 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.03 Modify | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.14 Other | | 0.02061 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 1147792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147792 -389.38326 -389.38326 -81.322798 -190.77936 39.83004 -93.019074 -389.38326 0 1147800 -389.38351 -389.38351 2.307808 -3.0725894 6.5181661 3.4778473 -389.38351 0 1147900 -389.38359 -389.38359 1.5916249 3.5506056 1.1011545 0.12311456 -389.38359 0 1148000 -389.38359 -389.38359 0.91336467 2.1718371 0.49925005 0.069006829 -389.38359 0 1148100 -389.38359 -389.38359 0.54683544 0.6365319 0.15814127 0.84583315 -389.38359 0 1148200 -389.38359 -389.38359 0.0035408794 0.02241497 0.037977849 -0.049770181 -389.38359 0 1148300 -389.38359 -389.38359 -2.3419278e-05 -0.0007401639 0.0003828542 0.00028705186 -389.38359 0 1148307 -389.38359 -389.38359 -0.012727311 -0.010587394 -0.015001167 -0.01259337 -389.38359 0 Loop time of 0.337448 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 = -389.383262674 -389.383590879 -389.383590879 Force two-norm initial, final = 0.265297 2.6994e-05 Force max component initial, final = 0.230886 1.81491e-05 Final line search alpha, max atom move = 1 1.81491e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27979 | 0.27979 | 0.27979 | 0.0 | 82.91 Neigh | 0.011088 | 0.011088 | 0.011088 | 0.0 | 3.29 Comm | 0.011342 | 0.011342 | 0.011342 | 0.0 | 3.36 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.03 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.15 Other | | 0.03464 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 1148307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148307 -389.38888 -389.38888 -94.039324 -163.10642 44.205095 -163.21664 -389.38888 0 1148400 -389.3894 -389.3894 -4.2779702 -7.4814264 -5.0806638 -0.27182043 -389.3894 0 1148500 -389.3894 -389.3894 0.0026753455 0.070954717 0.025159155 -0.088087835 -389.3894 0 1148552 -389.3894 -389.3894 0.012723793 0.012195981 0.017431435 0.0085439646 -389.3894 0 Loop time of 0.173617 on 1 procs for 245 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 = -389.388875106 -389.389402623 -389.389402623 Force two-norm initial, final = 0.288911 4.07372e-05 Force max component initial, final = 0.197501 2.10849e-05 Final line search alpha, max atom move = 1 2.10849e-05 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1325 | 0.1325 | 0.1325 | 0.0 | 76.32 Neigh | 0.017557 | 0.017557 | 0.017557 | 0.0 | 10.11 Comm | 0.0064394 | 0.0064394 | 0.0064394 | 0.0 | 3.71 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.12 Other | | 0.01687 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 53 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148552 -389.39876 -389.39876 -147.63916 -249.94355 28.797659 -221.7716 -389.39876 0 1148600 -389.39969 -389.39969 4.8877079 50.704094 -38.506897 2.4659264 -389.39969 0 1148700 -389.39976 -389.39976 0.95093846 1.0118677 0.87645453 0.96449316 -389.39976 0 1148800 -389.39976 -389.39976 0.021321971 0.035727914 0.017842102 0.010395898 -389.39976 0 1148900 -389.39976 -389.39976 0.029739161 0.02690973 0.039566355 0.022741397 -389.39976 0 1149000 -389.39976 -389.39976 -0.00050566533 -0.001337194 -0.00085654648 0.00067674445 -389.39976 0 1149052 -389.39976 -389.39976 0.00010218892 0.0010332363 0.00080722368 -0.0015338933 -389.39976 0 Loop time of 0.333903 on 1 procs for 500 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 = -389.398762766 -389.399756121 -389.399756121 Force two-norm initial, final = 0.411175 2.5418e-06 Force max component initial, final = 0.302389 1.85572e-06 Final line search alpha, max atom move = 1 1.85572e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27398 | 0.27398 | 0.27398 | 0.0 | 82.05 Neigh | 0.01187 | 0.01187 | 0.01187 | 0.0 | 3.55 Comm | 0.011554 | 0.011554 | 0.011554 | 0.0 | 3.46 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.17 Other | | 0.03584 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 1149052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149052 -389.415 -389.415 -104.28572 -169.02254 50.045974 -193.8806 -389.415 0 1149100 -389.41577 -389.41577 -3.9196173 -3.9109324 -2.2508439 -5.5970755 -389.41577 0 1149200 -389.41582 -389.41582 0.40712096 0.41804329 0.45413611 0.34918349 -389.41582 0 1149300 -389.41582 -389.41582 0.20147792 0.069349611 0.25783551 0.27724865 -389.41582 0 1149328 -389.41582 -389.41582 -0.0091185663 -0.015464458 -0.0080200896 -0.003871151 -389.41582 0 Loop time of 0.187356 on 1 procs for 276 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 = -389.414998693 -389.415823658 -389.415823658 Force two-norm initial, final = 0.322419 2.65551e-05 Force max component initial, final = 0.234492 1.87017e-05 Final line search alpha, max atom move = 1 1.87017e-05 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14343 | 0.14343 | 0.14343 | 0.0 | 76.55 Neigh | 0.018962 | 0.018962 | 0.018962 | 0.0 | 10.12 Comm | 0.0069551 | 0.0069551 | 0.0069551 | 0.0 | 3.71 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.12 Other | | 0.01774 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 1149328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149328 -389.434 -389.434 -36.575022 -52.902459 75.219718 -132.04233 -389.434 0 1149400 -389.43442 -389.43442 -3.3647906 1.8140911 4.222039 -16.130502 -389.43442 0 1149500 -389.43443 -389.43443 0.0059120404 0.010814203 0.011743123 -0.0048212052 -389.43443 0 1149600 -389.43443 -389.43443 -3.6256317e-05 0.00098267627 -0.0040544133 0.0029629681 -389.43443 0 1149700 -389.43443 -389.43443 -2.8428371e-06 -5.7541688e-05 5.2654853e-05 -3.6416764e-06 -389.43443 0 1149790 -389.43443 -389.43443 -1.5085182e-09 -5.1785515e-09 -1.003344e-08 1.0686437e-08 -389.43443 0 Loop time of 0.28139 on 1 procs for 462 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 = -389.433995307 -389.434428988 -389.434428988 Force two-norm initial, final = 0.199203 3.8687e-10 Force max component initial, final = 0.15966 1.08941e-10 Final line search alpha, max atom move = 1 1.08941e-10 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23203 | 0.23203 | 0.23203 | 0.0 | 82.46 Neigh | 0.011696 | 0.011696 | 0.011696 | 0.0 | 4.16 Comm | 0.009521 | 0.009521 | 0.009521 | 0.0 | 3.38 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.14 Other | | 0.02768 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149790 -389.45149 -389.45149 -6.7451263 -1.6186624 62.863587 -81.480304 -389.45149 0 1149800 -389.45163 -389.45163 5.6943007 10.909263 1.0143634 5.159276 -389.45163 0 1149900 -389.45169 -389.45169 0.88687033 0.57043856 1.1365002 0.95367225 -389.45169 0 1150000 -389.45169 -389.45169 -0.026829463 -0.075094685 -0.026640809 0.021247106 -389.45169 0 1150100 -389.45169 -389.45169 -0.031829449 -0.039078452 -0.064916727 0.0085068325 -389.45169 0 1150200 -389.45169 -389.45169 0.090426945 0.061010059 0.11395045 0.096320325 -389.45169 0 1150300 -389.45169 -389.45169 0.0065023561 -0.0097674332 0.026184594 0.0030899079 -389.45169 0 1150400 -389.45169 -389.45169 0.0073959917 0.027531365 -0.021097291 0.015753901 -389.45169 0 1150500 -389.45169 -389.45169 0.00030821067 0.00046210548 0.001901477 -0.0014389505 -389.45169 0 Loop time of 0.445045 on 1 procs for 710 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 = -389.451491511 -389.451692377 -389.451692377 Force two-norm initial, final = 0.127887 8.06398e-06 Force max component initial, final = 0.0985087 2.29842e-06 Final line search alpha, max atom move = 1 2.29842e-06 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37642 | 0.37642 | 0.37642 | 0.0 | 84.58 Neigh | 0.0064926 | 0.0064926 | 0.0064926 | 0.0 | 1.46 Comm | 0.014683 | 0.014683 | 0.014683 | 0.0 | 3.30 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.14 Other | | 0.04671 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 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 : 1150500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150500 -389.46378 -389.46378 -54.884303 -38.216233 9.3832002 -135.81988 -389.46378 0 1150600 -389.46419 -389.46419 -0.93292272 4.2715985 -5.1006972 -1.9696694 -389.46419 0 1150700 -389.4642 -389.4642 -0.036943178 0.052443878 -0.47062969 0.30735628 -389.4642 0 1150800 -389.4642 -389.4642 -0.15621159 -0.17525088 -0.092906004 -0.20047787 -389.4642 0 1150900 -389.4642 -389.4642 -0.00044890183 0.0016854565 -0.010010713 0.0069785512 -389.4642 0 1151000 -389.4642 -389.4642 1.1281389e-06 7.523577e-07 6.9413453e-07 1.9379246e-06 -389.4642 0 1151089 -389.4642 -389.4642 8.0699568e-07 6.3511881e-07 9.4122614e-07 8.4464211e-07 -389.4642 0 Loop time of 0.398371 on 1 procs for 589 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 = -389.463777947 -389.464203442 -389.464203442 Force two-norm initial, final = 0.173332 1.7171e-09 Force max component initial, final = 0.164192 1.13742e-09 Final line search alpha, max atom move = 1 1.13742e-09 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32957 | 0.32957 | 0.32957 | 0.0 | 82.73 Neigh | 0.013273 | 0.013273 | 0.013273 | 0.0 | 3.33 Comm | 0.013821 | 0.013821 | 0.013821 | 0.0 | 3.47 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.13 Other | | 0.0411 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14533 ave 14533 max 14533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14533 Ave neighs/atom = 125.284 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 : 1151089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151089 -389.47031 -389.47031 -101.43832 -60.375337 -3.8624171 -240.0772 -389.47031 0 1151100 -389.47067 -389.47067 -50.849485 -48.850253 -45.934763 -57.76344 -389.47067 0 1151200 -389.4717 -389.4717 0.41192942 -0.22249832 -0.4589347 1.9172213 -389.4717 0 1151300 -389.47171 -389.47171 -0.43248991 -0.43048431 -0.47682242 -0.39016299 -389.47171 0 1151400 -389.47171 -389.47171 -0.71860268 -0.099960732 -0.69066121 -1.3651861 -389.47171 0 1151500 -389.47171 -389.47171 -0.038712813 0.37554804 -0.56880121 0.077114732 -389.47171 0 1151600 -389.47171 -389.47171 -0.00014465885 -7.781782e-05 -0.00016002777 -0.00019613095 -389.47171 0 1151700 -389.47171 -389.47171 -1.5441002e-07 2.5853943e-06 -2.1713913e-06 -8.7723306e-07 -389.47171 0 1151775 -389.47171 -389.47171 1.7752172e-07 5.1127955e-07 2.2012398e-07 -1.9883837e-07 -389.47171 0 Loop time of 0.462832 on 1 procs for 686 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 = -389.470308494 -389.471711029 -389.471711029 Force two-norm initial, final = 0.300769 8.4582e-10 Force max component initial, final = 0.29016 6.17436e-10 Final line search alpha, max atom move = 1 6.17436e-10 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36441 | 0.36441 | 0.36441 | 0.0 | 78.73 Neigh | 0.036405 | 0.036405 | 0.036405 | 0.0 | 7.87 Comm | 0.016339 | 0.016339 | 0.016339 | 0.0 | 3.53 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.03 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.13 Other | | 0.04496 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14569 ave 14569 max 14569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14569 Ave neighs/atom = 125.595 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 : 1151775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151775 -389.47226 -389.47226 -60.506691 -28.118846 12.97401 -166.37524 -389.47226 0 1151800 -389.47243 -389.47243 11.007284 10.024353 4.8552513 18.142248 -389.47243 0 1151900 -389.47264 -389.47264 3.7155121 2.6768516 3.61537 4.8543147 -389.47264 0 1152000 -389.47264 -389.47264 -0.060095803 0.14296504 -0.18751119 -0.13574126 -389.47264 0 1152100 -389.47264 -389.47264 -0.0031555366 -0.0067137036 -0.0021645515 -0.00058835455 -389.47264 0 1152200 -389.47264 -389.47264 8.4029824e-07 2.9622971e-05 -7.7505225e-05 5.0403149e-05 -389.47264 0 1152212 -389.47264 -389.47264 2.0003987e-06 -1.7681375e-05 1.7124571e-05 6.5580005e-06 -389.47264 0 Loop time of 0.276259 on 1 procs for 437 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.472262822 -389.472641792 -389.472641792 Force two-norm initial, final = 0.205618 9.50285e-08 Force max component initial, final = 0.20097 2.13502e-08 Final line search alpha, max atom move = 1 2.13502e-08 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21303 | 0.21303 | 0.21303 | 0.0 | 77.11 Neigh | 0.027977 | 0.027977 | 0.027977 | 0.0 | 10.13 Comm | 0.0098524 | 0.0098524 | 0.0098524 | 0.0 | 3.57 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.14 Other | | 0.02494 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14591 ave 14591 max 14591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14591 Ave neighs/atom = 125.784 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 : 1152212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152212 -389.46399 -389.46399 19.174771 15.001016 34.826041 7.6972553 -389.46399 0 1152300 -389.46422 -389.46422 0.69372596 0.30977241 1.0814885 0.68991694 -389.46422 0 1152400 -389.46422 -389.46422 0.34864741 0.4429721 0.30464319 0.29832693 -389.46422 0 1152500 -389.46423 -389.46423 0.38384273 0.31875018 0.36583498 0.46694303 -389.46423 0 1152600 -389.46423 -389.46423 -0.23849799 -0.23253389 -0.29487696 -0.1880831 -389.46423 0 1152700 -389.46423 -389.46423 -0.25311621 -0.21855039 -0.57123287 0.030434643 -389.46423 0 1152800 -389.46423 -389.46423 -0.038251445 0.01193784 -0.089084375 -0.037607801 -389.46423 0 1152900 -389.46423 -389.46423 -0.030938479 -0.015198034 -0.09619793 0.018580526 -389.46423 0 1153000 -389.46423 -389.46423 -0.00011888072 0.0019105785 -0.0016288747 -0.00063834597 -389.46423 0 1153100 -389.46423 -389.46423 -3.8517448e-06 -2.7732799e-05 1.4573629e-06 1.4720202e-05 -389.46423 0 1153173 -389.46423 -389.46423 1.3685701e-08 -2.8935226e-08 9.4430199e-08 -2.4437869e-08 -389.46423 0 Loop time of 0.577622 on 1 procs for 961 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 = -389.463993357 -389.464225719 -389.464225719 Force two-norm initial, final = 0.0669367 2.37495e-10 Force max component initial, final = 0.0420573 1.14045e-10 Final line search alpha, max atom move = 1 1.14045e-10 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49116 | 0.49116 | 0.49116 | 0.0 | 85.03 Neigh | 0.0077114 | 0.0077114 | 0.0077114 | 0.0 | 1.34 Comm | 0.01877 | 0.01877 | 0.01877 | 0.0 | 3.25 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.03 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.13 Other | | 0.05908 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14575 ave 14575 max 14575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14575 Ave neighs/atom = 125.647 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 : 1153173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153173 -389.44691 -389.44691 89.25067 60.618863 58.044989 149.08816 -389.44691 0 1153200 -389.44776 -389.44776 -134.55228 -94.016266 -99.22188 -210.41871 -389.44776 0 1153300 -389.44794 -389.44794 -0.0012667293 -3.7875832 2.1345046 1.6492785 -389.44794 0 1153400 -389.44794 -389.44794 -0.47468995 -0.68610634 -0.21572474 -0.52223877 -389.44794 0 1153500 -389.44794 -389.44794 -0.02931413 0.057981436 -0.14260105 -0.0033227701 -389.44794 0 1153600 -389.44794 -389.44794 -0.00016332071 0.0019196761 -0.0067819866 0.0043723484 -389.44794 0 1153700 -389.44794 -389.44794 0.00068750638 0.00049519997 0.00071868687 0.0008486323 -389.44794 0 1153795 -389.44794 -389.44794 -8.106176e-05 -5.8201404e-05 -0.00017385086 -1.1133011e-05 -389.44794 0 Loop time of 0.419303 on 1 procs for 622 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 = -389.446913706 -389.447939279 -389.447939279 Force two-norm initial, final = 0.221292 3.07021e-07 Force max component initial, final = 0.18006 2.10039e-07 Final line search alpha, max atom move = 1 2.10039e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3258 | 0.3258 | 0.3258 | 0.0 | 77.70 Neigh | 0.037174 | 0.037174 | 0.037174 | 0.0 | 8.87 Comm | 0.015125 | 0.015125 | 0.015125 | 0.0 | 3.61 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.13 Other | | 0.04055 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 98 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 : 1153795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153795 -389.42584 -389.42584 148.47995 124.51985 80.790694 240.12929 -389.42584 0 1153800 -389.4268 -389.4268 66.60015 48.800572 5.8531899 145.14669 -389.4268 0 1153900 -389.4276 -389.4276 1.0409475 0.97841246 1.2099306 0.93449946 -389.4276 0 1154000 -389.42762 -389.42762 -0.06415537 -0.64683866 0.2649441 0.18942845 -389.42762 0 1154100 -389.42762 -389.42762 0.047217696 0.17170552 -0.19359882 0.16354639 -389.42762 0 1154200 -389.42762 -389.42762 0.066814504 0.069048594 0.038709495 0.092685424 -389.42762 0 1154300 -389.42762 -389.42762 0.14417237 0.086234159 0.18128985 0.16499311 -389.42762 0 1154400 -389.42762 -389.42762 0.014755664 -0.034713953 0.034167359 0.044813587 -389.42762 0 1154500 -389.42762 -389.42762 -0.0039552107 -0.00092504969 -0.021422346 0.010481764 -389.42762 0 1154600 -389.42762 -389.42762 -3.8147175e-05 -0.00053363826 0.00022869737 0.00019049936 -389.42762 0 1154700 -389.42762 -389.42762 -3.8446588e-06 -1.0312355e-06 -6.6090485e-06 -3.8936924e-06 -389.42762 0 1154800 -389.42762 -389.42762 3.052975e-10 -2.1003968e-08 1.0937269e-08 1.0982592e-08 -389.42762 0 1154881 -389.42762 -389.42762 -1.5089953e-11 2.1178195e-09 -7.0852875e-10 -1.4545606e-09 -389.42762 0 Loop time of 0.656739 on 1 procs for 1086 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.425842066 -389.427616432 -389.427616432 Force two-norm initial, final = 0.355672 3.84658e-12 Force max component initial, final = 0.290097 2.55963e-12 Final line search alpha, max atom move = 1 2.55963e-12 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54365 | 0.54365 | 0.54365 | 0.0 | 82.78 Neigh | 0.0248 | 0.0248 | 0.0248 | 0.0 | 3.78 Comm | 0.022065 | 0.022065 | 0.022065 | 0.0 | 3.36 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.03 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.13 Other | | 0.06516 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 Neighbor list builds = 74 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 : 1154881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154881 -389.40538 -389.40538 193.38181 209.40684 97.411541 273.32704 -389.40538 0 1154900 -389.40693 -389.40693 -19.920995 46.663563 -91.008713 -15.417836 -389.40693 0 1155000 -389.40732 -389.40732 -2.6713696 6.7169752 -13.955085 -0.77599919 -389.40732 0 1155100 -389.40732 -389.40732 0.95658004 1.1685003 1.0149572 0.68628258 -389.40732 0 1155200 -389.40732 -389.40732 0.013223524 0.035432569 2.3258061e-05 0.0042147447 -389.40732 0 1155300 -389.40732 -389.40732 0.0010755085 -0.0017257239 -0.014258713 0.019210963 -389.40732 0 1155343 -389.40732 -389.40732 0.0059756574 0.0072088463 0.0061929411 0.0045251847 -389.40732 0 Loop time of 0.300533 on 1 procs for 462 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 = -389.405381782 -389.407322595 -389.407322595 Force two-norm initial, final = 0.446773 1.2763e-05 Force max component initial, final = 0.330333 8.71489e-06 Final line search alpha, max atom move = 1 8.71489e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24492 | 0.24492 | 0.24492 | 0.0 | 81.49 Neigh | 0.014006 | 0.014006 | 0.014006 | 0.0 | 4.66 Comm | 0.010473 | 0.010473 | 0.010473 | 0.0 | 3.48 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.13 Other | | 0.03067 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155343 -389.38817 -389.38817 185.40847 236.63607 74.411445 245.17791 -389.38817 0 1155400 -389.38966 -389.38966 6.8003035 -11.569628 29.27901 2.6915284 -389.38966 0 1155500 -389.38973 -389.38973 0.13565336 0.13111564 -0.062071861 0.33791629 -389.38973 0 1155600 -389.38973 -389.38973 -0.0052062657 -0.0060540238 -0.0051385735 -0.0044261997 -389.38973 0 1155609 -389.38973 -389.38973 -0.0006513116 -0.0012799949 -0.0007964046 0.00012246475 -389.38973 0 Loop time of 0.185891 on 1 procs for 266 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 = -389.38816887 -389.389725503 -389.389725503 Force two-norm initial, final = 0.435069 1.14028e-05 Force max component initial, final = 0.296431 2.25437e-06 Final line search alpha, max atom move = 1 2.25437e-06 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14505 | 0.14505 | 0.14505 | 0.0 | 78.03 Neigh | 0.015555 | 0.015555 | 0.015555 | 0.0 | 8.37 Comm | 0.0067236 | 0.0067236 | 0.0067236 | 0.0 | 3.62 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.03 Modify | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.12 Other | | 0.01827 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14489 ave 14489 max 14489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14489 Ave neighs/atom = 124.905 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 : 1155609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155609 -389.37286 -389.37286 65.998934 72.088966 -31.219049 157.12688 -389.37286 0 1155700 -389.37357 -389.37357 1.0032493 1.2810662 0.68089119 1.0477906 -389.37357 0 1155800 -389.37357 -389.37357 -0.12065075 -0.18377732 -0.24360426 0.065429347 -389.37357 0 1155900 -389.37357 -389.37357 -0.072335099 -0.046389023 -0.10794862 -0.062667653 -389.37357 0 1156000 -389.37357 -389.37357 -0.0029971601 -0.00692025 -0.00024695386 -0.0018242764 -389.37357 0 1156100 -389.37357 -389.37357 -0.0054105738 -0.0071999658 -0.0087307847 -0.00030097093 -389.37357 0 1156200 -389.37357 -389.37357 2.0634889e-07 7.8479316e-07 3.1366963e-06 -3.3024428e-06 -389.37357 0 1156246 -389.37357 -389.37357 6.0849931e-09 -3.6294635e-07 7.2952817e-07 -3.4832684e-07 -389.37357 0 Loop time of 0.398806 on 1 procs for 637 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 = -389.372864042 -389.373573442 -389.373573442 Force two-norm initial, final = 0.22539 1.32167e-09 Force max component initial, final = 0.190037 8.82579e-10 Final line search alpha, max atom move = 1 8.82579e-10 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32676 | 0.32676 | 0.32676 | 0.0 | 81.93 Neigh | 0.018551 | 0.018551 | 0.018551 | 0.0 | 4.65 Comm | 0.013459 | 0.013459 | 0.013459 | 0.0 | 3.37 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.13 Other | | 0.0394 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 1156246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156246 -389.35684 -389.35684 21.723353 28.339322 -95.444935 132.27567 -389.35684 0 1156300 -389.35729 -389.35729 -20.937081 -34.030373 -2.7868931 -25.993978 -389.35729 0 1156400 -389.35731 -389.35731 0.042720782 -0.48586703 0.0019872898 0.61204209 -389.35731 0 1156500 -389.35731 -389.35731 0.0068881104 -0.054504614 0.0361532 0.039015745 -389.35731 0 1156600 -389.35731 -389.35731 -0.060987393 -0.061364272 -0.043732428 -0.07786548 -389.35731 0 1156700 -389.35731 -389.35731 -0.00078014093 0.028805358 -0.014562537 -0.016583244 -389.35731 0 1156800 -389.35731 -389.35731 0.0021097458 -0.00059672079 0.002491362 0.0044345962 -389.35731 0 1156900 -389.35731 -389.35731 -0.006049315 -0.0069271371 -0.0054545378 -0.00576627 -389.35731 0 1156910 -389.35731 -389.35731 0.0002317195 0.00082684887 -0.0025186871 0.0023869967 -389.35731 0 Loop time of 0.403099 on 1 procs for 664 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 = -389.356835601 -389.357308329 -389.357308329 Force two-norm initial, final = 0.208939 4.41686e-06 Force max component initial, final = 0.160005 3.04752e-06 Final line search alpha, max atom move = 1 3.04752e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33744 | 0.33744 | 0.33744 | 0.0 | 83.71 Neigh | 0.011058 | 0.011058 | 0.011058 | 0.0 | 2.74 Comm | 0.01328 | 0.01328 | 0.01328 | 0.0 | 3.29 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.03 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.13 Other | | 0.04069 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 1156910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156910 -389.34285 -389.34285 52.628684 109.65053 -102.09148 150.327 -389.34285 0 1157000 -389.34336 -389.34336 1.441189 0.97321579 2.0429748 1.3073764 -389.34336 0 1157100 -389.34336 -389.34336 0.39833661 0.59203705 0.87470508 -0.27173231 -389.34336 0 1157200 -389.34336 -389.34336 1.3968462 0.38116938 1.9450017 1.8643674 -389.34336 0 1157300 -389.34337 -389.34337 0.33285634 2.2125332 -0.28288533 -0.93107886 -389.34337 0 1157400 -389.34337 -389.34337 0.0045180857 -0.063838232 -0.0024862731 0.079878762 -389.34337 0 1157500 -389.34337 -389.34337 5.1670494e-05 -0.000112434 7.0323979e-05 0.0001971215 -389.34337 0 1157600 -389.34337 -389.34337 1.9126589e-07 1.5437828e-07 1.415943e-07 2.7782507e-07 -389.34337 0 1157652 -389.34337 -389.34337 -2.3940626e-10 7.1874885e-09 1.5547373e-09 -9.4604445e-09 -389.34337 0 Loop time of 0.447289 on 1 procs for 742 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 = -389.342845058 -389.343368309 -389.343368309 Force two-norm initial, final = 0.263327 2.91436e-11 Force max component initial, final = 0.181856 1.14435e-11 Final line search alpha, max atom move = 1 1.14435e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37523 | 0.37523 | 0.37523 | 0.0 | 83.89 Neigh | 0.011348 | 0.011348 | 0.011348 | 0.0 | 2.54 Comm | 0.014737 | 0.014737 | 0.014737 | 0.0 | 3.29 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.14 Other | | 0.04525 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 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 : 1157652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157652 -389.33411 -389.33411 109.3667 232.1853 -85.010235 180.92503 -389.33411 0 1157700 -389.33473 -389.33473 -2.4128839 2.8273185 -8.1271902 -1.9387799 -389.33473 0 1157800 -389.3348 -389.3348 -0.51599372 -0.95900898 -3.6180041 3.0290319 -389.3348 0 1157900 -389.3348 -389.3348 -0.073559062 -0.082193784 -0.059471846 -0.079011554 -389.3348 0 1158000 -389.3348 -389.3348 -0.046538882 -0.021373201 -0.14030457 0.022061122 -389.3348 0 1158100 -389.3348 -389.3348 0.00075895831 0.00095887816 0.00063123844 0.00068675832 -389.3348 0 1158186 -389.3348 -389.3348 0.00020100781 0.00019132745 0.00025341565 0.00015828032 -389.3348 0 Loop time of 0.314914 on 1 procs for 534 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 = -389.334112246 -389.334803566 -389.334803566 Force two-norm initial, final = 0.37563 4.2977e-07 Force max component initial, final = 0.280923 3.06779e-07 Final line search alpha, max atom move = 1 3.06779e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25524 | 0.25524 | 0.25524 | 0.0 | 81.05 Neigh | 0.018497 | 0.018497 | 0.018497 | 0.0 | 5.87 Comm | 0.010683 | 0.010683 | 0.010683 | 0.0 | 3.39 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.14 Other | | 0.02999 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 1158186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158186 -389.33288 -389.33288 131.88244 266.36155 -61.040367 190.32614 -389.33288 0 1158200 -389.33334 -389.33334 -39.150543 23.463473 -103.30259 -37.612511 -389.33334 0 1158300 -389.33356 -389.33356 1.0344394 0.62397429 1.6169017 0.86244218 -389.33356 0 1158400 -389.33356 -389.33356 -0.10713232 -0.29182315 -0.40472957 0.37515577 -389.33356 0 1158500 -389.33356 -389.33356 -0.15855302 -0.20406189 0.0078685689 -0.27946572 -389.33356 0 1158600 -389.33356 -389.33356 0.040917659 0.054645106 0.17300507 -0.1048972 -389.33356 0 1158700 -389.33356 -389.33356 0.014493078 0.01281552 0.020235563 0.01042815 -389.33356 0 1158800 -389.33356 -389.33356 0.0073779182 0.0041308245 0.0022861771 0.015716753 -389.33356 0 1158873 -389.33356 -389.33356 -0.0012362743 -0.0020365928 -0.0031230039 0.0014507737 -389.33356 0 Loop time of 0.412024 on 1 procs for 687 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 = -389.332883671 -389.333560955 -389.333560955 Force two-norm initial, final = 0.406511 1.07754e-05 Force max component initial, final = 0.322352 3.7817e-06 Final line search alpha, max atom move = 1 3.7817e-06 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34892 | 0.34892 | 0.34892 | 0.0 | 84.69 Neigh | 0.0061569 | 0.0061569 | 0.0061569 | 0.0 | 1.49 Comm | 0.0135 | 0.0135 | 0.0135 | 0.0 | 3.28 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.13 Other | | 0.04278 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 1158873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158873 -389.33516 -389.33516 49.80841 50.423902 -38.419475 137.4208 -389.33516 0 1158900 -389.33534 -389.33534 -7.3249245 -6.6670922 -4.6879286 -10.619753 -389.33534 0 1159000 -389.33541 -389.33541 -2.2051543 -1.8618 -2.4926614 -2.2610017 -389.33541 0 1159100 -389.33541 -389.33541 -1.1925823 -1.3451356 -0.89527081 -1.3373406 -389.33541 0 1159200 -389.33541 -389.33541 -0.92278199 -0.94932548 -0.7255744 -1.0934461 -389.33541 0 1159300 -389.33542 -389.33542 -0.15324524 -0.0087354523 -0.14656309 -0.30443718 -389.33542 0 1159400 -389.33542 -389.33542 -0.15191525 -0.13822476 -0.15899495 -0.15852605 -389.33542 0 1159500 -389.33542 -389.33542 -0.2343372 -0.16365682 -0.4057339 -0.13362088 -389.33542 0 1159600 -389.33542 -389.33542 0.076163975 0.014945447 0.17447546 0.039071021 -389.33542 0 1159700 -389.33542 -389.33542 0.0036003467 0.0039387641 0.0036431643 0.0032191119 -389.33542 0 1159800 -389.33542 -389.33542 -6.1688512e-05 -0.00028901342 -5.3544067e-05 0.00015749195 -389.33542 0 1159900 -389.33542 -389.33542 5.2543242e-07 9.1138478e-07 6.6242328e-07 2.4891894e-09 -389.33542 0 1160000 -389.33542 -389.33542 -1.2993067e-08 -1.2349664e-09 -1.910248e-08 -1.8641755e-08 -389.33542 0 1160077 -389.33542 -389.33542 1.0743631e-08 1.1765894e-08 1.1463494e-08 9.0015047e-09 -389.33542 0 Loop time of 0.715562 on 1 procs for 1204 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.335160311 -389.335417976 -389.335417976 Force two-norm initial, final = 0.184782 2.33902e-11 Force max component initial, final = 0.166355 1.42455e-11 Final line search alpha, max atom move = 1 1.42455e-11 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59827 | 0.59827 | 0.59827 | 0.0 | 83.61 Neigh | 0.020021 | 0.020021 | 0.020021 | 0.0 | 2.80 Comm | 0.023714 | 0.023714 | 0.023714 | 0.0 | 3.31 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.03 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.14 Other | | 0.07241 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 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 : 1160077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160077 -389.33573 -389.33573 51.597489 18.745587 -12.569922 148.6168 -389.33573 0 1160100 -389.3359 -389.3359 9.8870363 7.4119887 6.7787192 15.470401 -389.3359 0 1160200 -389.33601 -389.33601 2.7866636 2.8736526 0.76098224 4.7253561 -389.33601 0 1160300 -389.33601 -389.33601 -0.035947398 -0.021748906 -0.10441903 0.018325746 -389.33601 0 1160400 -389.33601 -389.33601 -0.21057406 -0.14240857 -0.29619813 -0.19311549 -389.33601 0 1160500 -389.33601 -389.33601 0.0028925365 -0.0041106893 0.0077543555 0.0050339433 -389.33601 0 1160600 -389.33601 -389.33601 -0.013885105 -0.084096633 0.038705326 0.0037359924 -389.33601 0 1160700 -389.33601 -389.33601 0.017174829 0.0036283727 0.036519906 0.011376209 -389.33601 0 1160800 -389.33601 -389.33601 0.02242628 0.023783417 0.02239643 0.021098992 -389.33601 0 1160863 -389.33601 -389.33601 -0.0001082424 -0.00013116765 -0.00010533975 -8.8219802e-05 -389.33601 0 Loop time of 0.486234 on 1 procs for 786 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 = -389.335728336 -389.336013913 -389.336013913 Force two-norm initial, final = 0.18293 2.3129e-07 Force max component initial, final = 0.179936 1.58851e-07 Final line search alpha, max atom move = 1 1.58851e-07 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39339 | 0.39339 | 0.39339 | 0.0 | 80.90 Neigh | 0.025579 | 0.025579 | 0.025579 | 0.0 | 5.26 Comm | 0.016971 | 0.016971 | 0.016971 | 0.0 | 3.49 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.14 Other | | 0.04949 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 1160863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160863 -389.33522 -389.33522 77.78772 43.338446 15.94555 174.07916 -389.33522 0 1160900 -389.33552 -389.33552 2.428778 -11.472713 -11.932618 30.691665 -389.33552 0 1161000 -389.33561 -389.33561 -0.39377893 2.3156755 -6.6414119 3.1443995 -389.33561 0 1161100 -389.33561 -389.33561 0.298626 0.40848548 0.062273162 0.42511935 -389.33561 0 1161200 -389.33561 -389.33561 0.21519737 0.22152624 0.25632734 0.16773854 -389.33561 0 1161300 -389.33561 -389.33561 0.041565322 0.087388062 0.051028959 -0.013721055 -389.33561 0 1161400 -389.33561 -389.33561 0.06821456 0.017201376 0.045872164 0.14157014 -389.33561 0 1161500 -389.33561 -389.33561 0.073621312 0.076344946 0.085998504 0.058520486 -389.33561 0 1161600 -389.33561 -389.33561 0.030230251 0.039121211 0.024382521 0.02718702 -389.33561 0 Loop time of 0.453564 on 1 procs for 737 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 = -389.335218443 -389.335610244 -389.335610244 Force two-norm initial, final = 0.218963 6.81951e-05 Force max component initial, final = 0.210803 4.73898e-05 Final line search alpha, max atom move = 1 4.73898e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36497 | 0.36497 | 0.36497 | 0.0 | 80.47 Neigh | 0.026976 | 0.026976 | 0.026976 | 0.0 | 5.95 Comm | 0.015984 | 0.015984 | 0.015984 | 0.0 | 3.52 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.13 Other | | 0.04495 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 Neighbor list builds = 82 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161600 -389.33489 -389.33489 43.787979 -35.0173 45.243153 121.13808 -389.33489 0 1161700 -389.33504 -389.33504 2.0183567 5.9978612 1.0487919 -0.99158296 -389.33504 0 1161800 -389.33504 -389.33504 0.36361852 0.15265382 0.023822923 0.91437882 -389.33504 0 1161900 -389.33504 -389.33504 0.68656875 -0.057377202 1.7309931 0.38609039 -389.33504 0 1162000 -389.33504 -389.33504 0.25091755 0.23132292 0.21237376 0.30905597 -389.33504 0 1162100 -389.33504 -389.33504 -4.8939808e-05 -4.9246454e-05 0.00034331279 -0.00044088576 -389.33504 0 1162170 -389.33504 -389.33504 9.622172e-06 9.5103581e-06 2.2904415e-06 1.7065716e-05 -389.33504 0 Loop time of 0.330971 on 1 procs for 570 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 = -389.334894945 -389.335043886 -389.335043886 Force two-norm initial, final = 0.162992 5.07446e-08 Force max component initial, final = 0.14673 2.0668e-08 Final line search alpha, max atom move = 1 2.0668e-08 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27554 | 0.27554 | 0.27554 | 0.0 | 83.25 Neigh | 0.010385 | 0.010385 | 0.010385 | 0.0 | 3.14 Comm | 0.011095 | 0.011095 | 0.011095 | 0.0 | 3.35 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.02 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.15 Other | | 0.03339 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 1162170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162170 -389.33839 -389.33839 -68.04709 -223.52625 70.041935 -50.656957 -389.33839 0 1162200 -389.3386 -389.3386 -2.907446 -18.593173 -6.7448572 16.615693 -389.3386 0 1162300 -389.33863 -389.33863 0.12895408 0.15036022 0.014996609 0.22150541 -389.33863 0 1162400 -389.33863 -389.33863 0.080531751 0.033717621 0.037481467 0.17039616 -389.33863 0 1162500 -389.33863 -389.33863 0.2047918 0.18946811 0.20828131 0.21662599 -389.33863 0 1162600 -389.33863 -389.33863 -0.00050385752 -0.0023583718 -0.00013393704 0.0009807363 -389.33863 0 1162672 -389.33863 -389.33863 -4.8832121e-05 0.00012980525 -8.925685e-05 -0.00018704476 -389.33863 0 Loop time of 0.283849 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 = -389.33838547 -389.338626119 -389.338626119 Force two-norm initial, final = 0.292604 4.3e-07 Force max component initial, final = 0.270785 2.26571e-07 Final line search alpha, max atom move = 1 2.26571e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23684 | 0.23684 | 0.23684 | 0.0 | 83.44 Neigh | 0.0088844 | 0.0088844 | 0.0088844 | 0.0 | 3.13 Comm | 0.0093601 | 0.0093601 | 0.0093601 | 0.0 | 3.30 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.14 Other | | 0.02829 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 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 : 1162672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162672 -389.3485 -389.3485 -86.0222 -194.58769 86.640982 -150.11989 -389.3485 0 1162700 -389.34896 -389.34896 4.0268939 3.5219716 4.5237422 4.0349681 -389.34896 0 1162800 -389.34903 -389.34903 -1.6275513 -1.8823607 -2.4714915 -0.52880183 -389.34903 0 1162900 -389.34903 -389.34903 -1.4533842 -1.8628363 -1.605929 -0.89138737 -389.34903 0 1163000 -389.34903 -389.34903 -0.64848299 -0.89897425 -0.1565098 -0.88996491 -389.34903 0 1163100 -389.34904 -389.34904 0.021530184 0.040573404 -0.033870308 0.057887457 -389.34904 0 1163200 -389.34904 -389.34904 0.00070907251 0.0083275486 -0.00095385442 -0.0052464767 -389.34904 0 1163242 -389.34904 -389.34904 0.010095491 0.003101216 0.010412594 0.016772664 -389.34904 0 Loop time of 0.334726 on 1 procs for 570 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 = -389.34849718 -389.349036392 -389.349036392 Force two-norm initial, final = 0.319211 2.42647e-05 Force max component initial, final = 0.235692 2.03168e-05 Final line search alpha, max atom move = 1 2.03168e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27805 | 0.27805 | 0.27805 | 0.0 | 83.07 Neigh | 0.011136 | 0.011136 | 0.011136 | 0.0 | 3.33 Comm | 0.011424 | 0.011424 | 0.011424 | 0.0 | 3.41 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.14 Other | | 0.03355 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 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 : 1163242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163242 -389.36332 -389.36332 -70.501781 -99.209175 82.398083 -194.69425 -389.36332 0 1163300 -389.36399 -389.36399 1.5035521 1.136838 1.8146596 1.5591587 -389.36399 0 1163400 -389.36403 -389.36403 0.37035645 1.1138342 0.47076461 -0.47352948 -389.36403 0 1163500 -389.36403 -389.36403 -0.32685025 -0.22536698 -0.0016570079 -0.75352677 -389.36403 0 1163600 -389.36404 -389.36404 -0.027531802 -0.041814254 -0.027909971 -0.012871182 -389.36404 0 1163700 -389.36404 -389.36404 -0.0048884808 0.00020183743 -0.013766804 -0.0011004758 -389.36404 0 1163764 -389.36404 -389.36404 -0.00017977045 0.00057475864 -0.00020699179 -0.00090707819 -389.36404 0 Loop time of 0.314085 on 1 procs for 522 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 = -389.36331785 -389.364035263 -389.364035263 Force two-norm initial, final = 0.287408 1.32747e-06 Force max component initial, final = 0.23577 1.09866e-06 Final line search alpha, max atom move = 1 1.09866e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25786 | 0.25786 | 0.25786 | 0.0 | 82.10 Neigh | 0.013617 | 0.013617 | 0.013617 | 0.0 | 4.34 Comm | 0.010617 | 0.010617 | 0.010617 | 0.0 | 3.38 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.13 Other | | 0.03149 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 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 : 1163764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163764 -389.37939 -389.37939 -77.743049 -53.046673 43.209081 -223.39155 -389.37939 0 1163800 -389.38021 -389.38021 -16.396727 -13.684504 -18.81379 -16.691885 -389.38021 0 1163900 -389.38031 -389.38031 -4.2105583 -4.5544749 -6.2699496 -1.8072504 -389.38031 0 1164000 -389.38033 -389.38033 -5.7709594 -5.5192383 -9.3312056 -2.4624343 -389.38033 0 1164100 -389.38034 -389.38034 -3.6084234 -2.533272 -3.3893494 -4.9026489 -389.38034 0 1164200 -389.38035 -389.38035 1.3905476 0.86446164 0.88655066 2.4206305 -389.38035 0 1164300 -389.38035 -389.38035 1.1403014 0.52565646 0.75678398 2.1384639 -389.38035 0 1164400 -389.38036 -389.38036 0.5513045 0.58168447 0.21600698 0.85622204 -389.38036 0 1164500 -389.38036 -389.38036 0.79559271 -1.3715269 2.3673651 1.3909399 -389.38036 0 1164600 -389.38036 -389.38036 0.076578909 0.081472533 -0.013048284 0.16131248 -389.38036 0 1164700 -389.38036 -389.38036 0.19218662 0.21618618 0.045268362 0.31510532 -389.38036 0 1164800 -389.38036 -389.38036 0.047619899 -0.015623684 0.08076362 0.077719761 -389.38036 0 1164900 -389.38036 -389.38036 0.0054734403 0.0057690991 0.0053810814 0.0052701403 -389.38036 0 1164991 -389.38036 -389.38036 -0.00013303178 -0.00013456386 -0.00013776513 -0.00012676634 -389.38036 0 Loop time of 0.754296 on 1 procs for 1227 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 = -389.379393429 -389.380357309 -389.380357309 Force two-norm initial, final = 0.28888 2.79781e-07 Force max component initial, final = 0.270462 1.6672e-07 Final line search alpha, max atom move = 1 1.6672e-07 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62796 | 0.62796 | 0.62796 | 0.0 | 83.25 Neigh | 0.02044 | 0.02044 | 0.02044 | 0.0 | 2.71 Comm | 0.025654 | 0.025654 | 0.025654 | 0.0 | 3.40 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.03 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.15 Other | | 0.07892 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 1164991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164991 -389.39436 -389.39436 -145.13003 -131.49665 -31.893247 -272.00018 -389.39436 0 1165000 -389.39515 -389.39515 43.974705 30.413344 -5.9411929 107.45197 -389.39515 0 1165100 -389.39598 -389.39598 -8.9628818 -5.8411781 -9.1796644 -11.867803 -389.39598 0 1165200 -389.39599 -389.39599 0.60381761 1.3609649 0.2505571 0.19993084 -389.39599 0 1165300 -389.39599 -389.39599 0.68929396 0.82655002 -0.3484232 1.5897551 -389.39599 0 1165400 -389.39599 -389.39599 -0.043961623 -0.032332204 -0.043689752 -0.055862914 -389.39599 0 1165497 -389.39599 -389.39599 0.0087959002 0.0097244765 0.0087626532 0.0079005708 -389.39599 0 Loop time of 0.323312 on 1 procs for 506 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 = -389.39435816 -389.395986976 -389.395986976 Force two-norm initial, final = 0.375898 1.85383e-05 Force max component initial, final = 0.32923 1.17655e-05 Final line search alpha, max atom move = 1 1.17655e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25598 | 0.25598 | 0.25598 | 0.0 | 79.17 Neigh | 0.023395 | 0.023395 | 0.023395 | 0.0 | 7.24 Comm | 0.011482 | 0.011482 | 0.011482 | 0.0 | 3.55 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.03 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.13 Other | | 0.03196 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 1165497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165497 -389.41153 -389.41153 -225.22943 -262.37734 -90.28774 -323.02322 -389.41153 0 1165500 -389.41166 -389.41166 177.34742 207.21838 81.178255 243.64564 -389.41166 0 1165600 -389.41392 -389.41392 -14.442688 -12.37416 -15.408974 -15.54493 -389.41392 0 1165700 -389.41398 -389.41398 -0.48057352 -1.4909108 0.21450512 -0.16531492 -389.41398 0 1165800 -389.41398 -389.41398 -0.48596372 0.12910571 -1.298276 -0.28872087 -389.41398 0 1165900 -389.41398 -389.41398 1.3805704 2.0276798 0.71943771 1.3945936 -389.41398 0 1166000 -389.41398 -389.41398 0.015114352 0.0039070767 0.079976239 -0.038540258 -389.41398 0 1166100 -389.41398 -389.41398 0.0077110012 0.033854929 0.07792293 -0.088644856 -389.41398 0 1166200 -389.41398 -389.41398 -0.31415867 -0.16178768 -0.28308732 -0.497601 -389.41398 0 1166300 -389.41398 -389.41398 -0.035665526 0.0090514604 -0.0082500251 -0.10779801 -389.41398 0 1166400 -389.41398 -389.41398 -0.018593626 -0.013060515 -0.02015248 -0.022567881 -389.41398 0 1166500 -389.41398 -389.41398 -0.00012464681 -0.0010949665 -0.00063964208 0.0013606682 -389.41398 0 1166511 -389.41398 -389.41398 9.9377843e-05 0.00015928027 0.00013206119 6.7920683e-06 -389.41398 0 Loop time of 0.634512 on 1 procs for 1014 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 = -389.411526421 -389.413984969 -389.413984969 Force two-norm initial, final = 0.524969 9.14585e-07 Force max component initial, final = 0.390834 1.92633e-07 Final line search alpha, max atom move = 1 1.92633e-07 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51111 | 0.51111 | 0.51111 | 0.0 | 80.55 Neigh | 0.035279 | 0.035279 | 0.035279 | 0.0 | 5.56 Comm | 0.022547 | 0.022547 | 0.022547 | 0.0 | 3.55 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.03 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.14 Other | | 0.0645 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 Neighbor list builds = 108 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166511 -389.43185 -389.43185 -198.10618 -214.76017 -79.403725 -300.15464 -389.43185 0 1166600 -389.43402 -389.43402 -2.6235049 -1.1621512 -0.70801499 -6.0003485 -389.43402 0 1166700 -389.43408 -389.43408 -0.054168501 -0.20013105 0.14508814 -0.10746259 -389.43408 0 1166800 -389.43408 -389.43408 0.02400054 0.034733288 0.020980129 0.016288203 -389.43408 0 1166824 -389.43408 -389.43408 0.0017928797 0.00057032328 0.0019939092 0.0028144065 -389.43408 0 Loop time of 0.203574 on 1 procs for 313 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 = -389.43184907 -389.43407782 -389.43407782 Force two-norm initial, final = 0.466924 5.62261e-06 Force max component initial, final = 0.362976 3.40393e-06 Final line search alpha, max atom move = 1 3.40393e-06 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15281 | 0.15281 | 0.15281 | 0.0 | 75.06 Neigh | 0.023834 | 0.023834 | 0.023834 | 0.0 | 11.71 Comm | 0.0077171 | 0.0077171 | 0.0077171 | 0.0 | 3.79 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.13 Other | | 0.0189 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 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 : 1166824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166824 -389.45199 -389.45199 -224.91297 -177.91241 -56.571771 -440.25473 -389.45199 0 1166900 -389.4564 -389.4564 -25.815392 -10.974726 -44.839107 -21.632343 -389.4564 0 1167000 -389.4568 -389.4568 -0.56653855 1.7293268 -2.5642432 -0.86469932 -389.4568 0 1167100 -389.45681 -389.45681 -0.19828943 -0.11897197 -0.3087751 -0.16712122 -389.45681 0 1167200 -389.45681 -389.45681 -0.079814063 -0.040326871 -0.094703577 -0.10441174 -389.45681 0 1167300 -389.45681 -389.45681 -0.027624508 -0.060580941 -0.099238936 0.076946353 -389.45681 0 1167400 -389.45681 -389.45681 -0.0069021573 -0.0022006583 -0.0052289648 -0.013276849 -389.45681 0 1167500 -389.45681 -389.45681 -0.010031017 -0.013511189 -0.017331387 0.00074952463 -389.45681 0 1167600 -389.45681 -389.45681 0.0015724585 -0.0080431783 0.00017916498 0.012581389 -389.45681 0 1167700 -389.45681 -389.45681 3.7404242e-07 -0.0018756605 4.0453983e-05 0.0018363286 -389.45681 0 1167769 -389.45681 -389.45681 4.7695925e-05 2.9346373e-05 5.904874e-05 5.4692662e-05 -389.45681 0 Loop time of 0.591667 on 1 procs for 945 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 = -389.451992871 -389.456808055 -389.456808055 Force two-norm initial, final = 0.58706 1.84948e-07 Force max component initial, final = 0.532143 7.12868e-08 Final line search alpha, max atom move = 1 7.12868e-08 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46724 | 0.46724 | 0.46724 | 0.0 | 78.97 Neigh | 0.043758 | 0.043758 | 0.043758 | 0.0 | 7.40 Comm | 0.021432 | 0.021432 | 0.021432 | 0.0 | 3.62 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.13 Other | | 0.0583 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14585 ave 14585 max 14585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14585 Ave neighs/atom = 125.733 Neighbor list builds = 132 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167769 -389.47908 -389.47908 -237.15498 -136.46621 -36.017772 -538.98097 -389.47908 0 1167800 -389.48263 -389.48263 7.9860352 -1.3814981 -10.189577 35.52918 -389.48263 0 1167900 -389.48386 -389.48386 -12.175088 -11.640634 -5.2460422 -19.638588 -389.48386 0 1168000 -389.48388 -389.48388 0.56243496 0.74087703 -0.52090864 1.4673365 -389.48388 0 1168100 -389.48388 -389.48388 0.099231982 0.19262263 0.094441552 0.010631766 -389.48388 0 1168200 -389.48388 -389.48388 0.018207185 0.01557248 0.021638423 0.017410651 -389.48388 0 1168300 -389.48388 -389.48388 0.00060186118 -0.00029529973 0.00076395337 0.0013369299 -389.48388 0 Loop time of 0.360093 on 1 procs for 531 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.47907834 -389.483876888 -389.483876888 Force two-norm initial, final = 0.681282 2.03194e-06 Force max component initial, final = 0.650949 1.61562e-06 Final line search alpha, max atom move = 1 1.61562e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28408 | 0.28408 | 0.28408 | 0.0 | 78.89 Neigh | 0.026296 | 0.026296 | 0.026296 | 0.0 | 7.30 Comm | 0.012932 | 0.012932 | 0.012932 | 0.0 | 3.59 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.13 Other | | 0.03622 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14609 ave 14609 max 14609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14609 Ave neighs/atom = 125.94 Neighbor list builds = 86 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 : 1168300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168300 -389.50389 -389.50389 -156.82412 -75.191284 -14.772284 -380.50879 -389.50389 0 1168400 -389.50562 -389.50562 0.9932005 3.8655199 -1.8322789 0.94636051 -389.50562 0 1168500 -389.50569 -389.50569 2.5875178 3.0120668 1.4716887 3.278798 -389.50569 0 1168600 -389.50569 -389.50569 -0.1776952 -0.17327805 -0.1428347 -0.21697286 -389.50569 0 1168700 -389.50569 -389.50569 0.00062738949 -0.0063622502 0.01261613 -0.0043717116 -389.50569 0 1168725 -389.50569 -389.50569 -0.00099393649 -0.00020966026 -0.0013454798 -0.0014266694 -389.50569 0 Loop time of 0.274945 on 1 procs for 425 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 = -389.503892568 -389.505690768 -389.505690768 Force two-norm initial, final = 0.474699 6.83139e-06 Force max component initial, final = 0.459255 1.7225e-06 Final line search alpha, max atom move = 1 1.7225e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20571 | 0.20571 | 0.20571 | 0.0 | 74.82 Neigh | 0.033292 | 0.033292 | 0.033292 | 0.0 | 12.11 Comm | 0.010455 | 0.010455 | 0.010455 | 0.0 | 3.80 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.03 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.12 Other | | 0.02506 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 Neighbor list builds = 108 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 : 1168725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168725 -389.51467 -389.51467 -78.220931 -39.407791 5.5530229 -200.80803 -389.51467 0 1168800 -389.51504 -389.51504 -0.036596485 -1.2046434 1.0319874 0.062866551 -389.51504 0 1168900 -389.51506 -389.51506 0.99781942 -0.11920317 1.4536415 1.65902 -389.51506 0 1169000 -389.51506 -389.51506 -0.023118278 -0.049693306 -0.0046707192 -0.014990809 -389.51506 0 1169100 -389.51506 -389.51506 0.015113004 -0.29524248 0.085406549 0.25517494 -389.51506 0 1169190 -389.51506 -389.51506 -6.3566368e-05 -0.0011265549 0.00084023908 9.5616683e-05 -389.51506 0 Loop time of 0.292171 on 1 procs for 465 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.5146664 -389.515063813 -389.515063813 Force two-norm initial, final = 0.249547 1.78264e-06 Force max component initial, final = 0.242285 1.35897e-06 Final line search alpha, max atom move = 1 1.35897e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23431 | 0.23431 | 0.23431 | 0.0 | 80.20 Neigh | 0.017503 | 0.017503 | 0.017503 | 0.0 | 5.99 Comm | 0.010436 | 0.010436 | 0.010436 | 0.0 | 3.57 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.03 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.16 Other | | 0.02938 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 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 : 1169190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169190 -389.5098 -389.5098 -43.221472 -57.895316 -18.706043 -53.063058 -389.5098 0 1169200 -389.50981 -389.50981 -12.113585 -1.3037223 -0.44881978 -34.588212 -389.50981 0 1169300 -389.50982 -389.50982 -0.48971308 0.48254867 -1.0234618 -0.92822608 -389.50982 0 1169400 -389.50982 -389.50982 -0.0597353 -0.092834601 0.10259323 -0.18896453 -389.50982 0 1169433 -389.50982 -389.50982 0.022556984 0.02985025 0.0061611132 0.03165959 -389.50982 0 Loop time of 0.164452 on 1 procs for 243 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 = -389.509800631 -389.509819054 -389.509819054 Force two-norm initial, final = 0.0977364 5.86759e-05 Force max component initial, final = 0.0698435 3.81928e-05 Final line search alpha, max atom move = 1 3.81928e-05 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13607 | 0.13607 | 0.13607 | 0.0 | 82.74 Neigh | 0.004741 | 0.004741 | 0.004741 | 0.0 | 2.88 Comm | 0.0055983 | 0.0055983 | 0.0055983 | 0.0 | 3.40 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.03 Modify | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.14 Other | | 0.01775 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14617 ave 14617 max 14617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14617 Ave neighs/atom = 126.009 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 : 1169433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169433 -389.49261 -389.49261 -38.757832 -98.17827 -79.172624 61.0774 -389.49261 0 1169500 -389.49273 -389.49273 0.61556365 3.6444815 0.68038297 -2.4781735 -389.49273 0 1169600 -389.49274 -389.49274 0.060491724 -0.5253753 0.54200193 0.16484854 -389.49274 0 1169700 -389.49274 -389.49274 0.10529138 0.12216362 0.038260609 0.15544991 -389.49274 0 1169800 -389.49274 -389.49274 -0.0050982513 -0.0027179865 -0.0071595246 -0.0054172429 -389.49274 0 1169820 -389.49274 -389.49274 -0.00025126264 -0.0001370095 -0.00010460606 -0.00051217236 -389.49274 0 Loop time of 0.250873 on 1 procs for 387 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 = -389.492608373 -389.49273604 -389.49273604 Force two-norm initial, final = 0.172 2.71983e-06 Force max component initial, final = 0.118433 6.17717e-07 Final line search alpha, max atom move = 1 6.17717e-07 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20266 | 0.20266 | 0.20266 | 0.0 | 80.78 Neigh | 0.012651 | 0.012651 | 0.012651 | 0.0 | 5.04 Comm | 0.0088995 | 0.0088995 | 0.0088995 | 0.0 | 3.55 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.14 Other | | 0.02625 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 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 : 1169820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169820 -389.46727 -389.46727 11.475162 -61.336541 -83.501364 179.26339 -389.46727 0 1169900 -389.46784 -389.46784 -0.71932284 -0.93814282 1.0414917 -2.2613174 -389.46784 0 1170000 -389.46785 -389.46785 -0.35899245 -0.28005191 -0.30896328 -0.48796215 -389.46785 0 1170100 -389.46785 -389.46785 -0.24266197 -0.22485928 -0.13899032 -0.3641363 -389.46785 0 1170200 -389.46785 -389.46785 -0.055511092 -0.036975625 -0.073845377 -0.055712274 -389.46785 0 1170300 -389.46785 -389.46785 -0.34438998 -0.38599715 -0.15855419 -0.48861859 -389.46785 0 1170400 -389.46785 -389.46785 -0.019645963 0.034104502 0.030885302 -0.12392769 -389.46785 0 1170500 -389.46785 -389.46785 -0.046334393 -0.036251004 -0.069687565 -0.03306461 -389.46785 0 1170600 -389.46785 -389.46785 0.00071895857 -0.0031408679 0.0073656286 -0.002067885 -389.46785 0 1170700 -389.46785 -389.46785 -7.038634e-06 -1.1519661e-05 -4.0089678e-06 -5.5872733e-06 -389.46785 0 1170796 -389.46785 -389.46785 -1.1149237e-08 -1.0913192e-08 2.2557659e-08 -4.5092179e-08 -389.46785 0 Loop time of 0.58131 on 1 procs for 976 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 = -389.467265855 -389.467848842 -389.467848842 Force two-norm initial, final = 0.257584 3.34498e-10 Force max component initial, final = 0.21624 6.79637e-11 Final line search alpha, max atom move = 1 6.79637e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47727 | 0.47727 | 0.47727 | 0.0 | 82.10 Neigh | 0.024342 | 0.024342 | 0.024342 | 0.0 | 4.19 Comm | 0.020029 | 0.020029 | 0.020029 | 0.0 | 3.45 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.13 Other | | 0.05878 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 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 : 1170796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170796 -389.43807 -389.43807 86.876208 30.85338 -53.088951 282.86419 -389.43807 0 1170800 -389.4382 -389.4382 -62.691735 -121.00037 -161.91586 94.841026 -389.4382 0 1170900 -389.43934 -389.43934 7.4205983 13.607975 2.7505656 5.903254 -389.43934 0 1171000 -389.43936 -389.43936 2.4251527 1.8989193 4.4331819 0.94335694 -389.43936 0 1171100 -389.43937 -389.43937 1.4075588 2.3150191 0.28681452 1.6208427 -389.43937 0 1171200 -389.43937 -389.43937 1.9942885 2.7497109 3.0441094 0.18904531 -389.43937 0 1171300 -389.43937 -389.43937 0.33119695 -0.12044457 0.22233848 0.89169695 -389.43937 0 1171400 -389.43937 -389.43937 0.1103163 0.16296381 0.11144124 0.056543848 -389.43937 0 1171500 -389.43937 -389.43937 0.035718197 0.076525398 0.033060704 -0.0024315098 -389.43937 0 1171600 -389.43937 -389.43937 0.003938415 0.0054499114 0.0047399131 0.0016254206 -389.43937 0 1171697 -389.43937 -389.43937 -2.4370755e-07 -1.0786015e-06 5.3830657e-07 -1.9082772e-07 -389.43937 0 Loop time of 0.515018 on 1 procs for 901 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 = -389.438065185 -389.439371666 -389.439371666 Force two-norm initial, final = 0.360868 9.14255e-09 Force max component initial, final = 0.341236 1.94242e-09 Final line search alpha, max atom move = 1 1.94242e-09 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42454 | 0.42454 | 0.42454 | 0.0 | 82.43 Neigh | 0.020162 | 0.020162 | 0.020162 | 0.0 | 3.91 Comm | 0.017796 | 0.017796 | 0.017796 | 0.0 | 3.46 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.13 Other | | 0.05171 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14600 ave 14600 max 14600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14600 Ave neighs/atom = 125.862 Neighbor list builds = 64 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 : 1171697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171697 -389.41038 -389.41038 173.43031 160.92997 -11.661724 371.02268 -389.41038 0 1171700 -389.41052 -389.41052 114.47961 112.99011 108.20111 122.24759 -389.41052 0 1171800 -389.4126 -389.4126 -1.2821907 -5.5071176 2.2735647 -0.61301912 -389.4126 0 1171900 -389.4126 -389.4126 -0.20748632 0.14958376 0.060127889 -0.8321706 -389.4126 0 1172000 -389.4126 -389.4126 0.0049145125 0.0038363747 0.091441409 -0.080534246 -389.4126 0 1172100 -389.4126 -389.4126 -0.00027482353 -0.00024418654 -0.00035286931 -0.00022741474 -389.4126 0 1172117 -389.4126 -389.4126 -4.2448448e-06 -1.0121146e-05 -1.0698752e-08 -2.6026892e-06 -389.4126 0 Loop time of 0.275602 on 1 procs for 420 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.4103839 -389.412604732 -389.412604732 Force two-norm initial, final = 0.500827 3.09928e-08 Force max component initial, final = 0.447683 1.22166e-08 Final line search alpha, max atom move = 1 1.22166e-08 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21019 | 0.21019 | 0.21019 | 0.0 | 76.27 Neigh | 0.028025 | 0.028025 | 0.028025 | 0.0 | 10.17 Comm | 0.010367 | 0.010367 | 0.010367 | 0.0 | 3.76 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.03 Modify | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.13 Other | | 0.02659 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14568 ave 14568 max 14568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14568 Ave neighs/atom = 125.586 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 : 1172117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172117 -389.39037 -389.39037 248.24209 281.32085 23.361945 440.04347 -389.39037 0 1172200 -389.39337 -389.39337 -3.8749075 -8.4692297 3.197917 -6.3534099 -389.39337 0 1172300 -389.39349 -389.39349 1.1941364 0.5546425 1.5536151 1.4741515 -389.39349 0 1172400 -389.39349 -389.39349 0.83666679 0.6570791 0.85007136 1.0028499 -389.39349 0 1172500 -389.39349 -389.39349 1.1192734 1.4290562 0.9760708 0.95269307 -389.39349 0 1172600 -389.39349 -389.39349 -0.021970037 -0.32345165 0.034400895 0.22314065 -389.39349 0 1172700 -389.39349 -389.39349 -0.0081356267 0.012531873 -0.030473175 -0.0064655779 -389.39349 0 1172800 -389.39349 -389.39349 -0.0044580473 -0.0078525741 -0.0054266018 -9.4966073e-05 -389.39349 0 1172863 -389.39349 -389.39349 -0.00027322757 -0.00011461113 2.9524472e-05 -0.00073459606 -389.39349 0 Loop time of 0.457073 on 1 procs for 746 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.390370586 -389.393491183 -389.393491183 Force two-norm initial, final = 0.642552 5.20131e-06 Force max component initial, final = 0.531178 1.28317e-06 Final line search alpha, max atom move = 1 1.28317e-06 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36732 | 0.36732 | 0.36732 | 0.0 | 80.36 Neigh | 0.0281 | 0.0281 | 0.0281 | 0.0 | 6.15 Comm | 0.016 | 0.016 | 0.016 | 0.0 | 3.50 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.13 Other | | 0.04496 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 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 : 1172863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172863 -389.40559 -389.40559 -253.55746 -100.57336 -216.39642 -443.70262 -389.40559 0 1172900 -389.40814 -389.40814 -71.917402 -15.239302 -131.0156 -69.497308 -389.40814 0 1173000 -389.40865 -389.40865 4.0712449 0.57461056 7.9359526 3.7031717 -389.40865 0 1173100 -389.40866 -389.40866 0.54390678 0.1275814 -0.75791946 2.2620584 -389.40866 0 1173200 -389.40867 -389.40867 -0.25605823 0.2398903 -0.67324125 -0.33482375 -389.40867 0 1173300 -389.40867 -389.40867 -0.0064178987 -0.021515571 -0.024436495 0.02669837 -389.40867 0 1173307 -389.40867 -389.40867 0.041494378 0.028898566 0.028862713 0.066721856 -389.40867 0 Loop time of 0.262542 on 1 procs for 444 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 = -389.405587343 -389.408667516 -389.408667516 Force two-norm initial, final = 0.617616 9.89973e-05 Force max component initial, final = 0.535904 8.05983e-05 Final line search alpha, max atom move = 1 8.05983e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21553 | 0.21553 | 0.21553 | 0.0 | 82.10 Neigh | 0.011305 | 0.011305 | 0.011305 | 0.0 | 4.31 Comm | 0.0089753 | 0.0089753 | 0.0089753 | 0.0 | 3.42 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.14 Other | | 0.02629 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14568 ave 14568 max 14568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14568 Ave neighs/atom = 125.586 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 : 1173307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173307 -389.39145 -389.39145 258.41133 305.28928 22.06362 447.88108 -389.39145 0 1173400 -389.3944 -389.3944 46.46087 69.652959 17.585438 52.144212 -389.3944 0 1173500 -389.39446 -389.39446 -0.070030332 -0.60289701 0.27511061 0.1176954 -389.39446 0 1173600 -389.39446 -389.39446 -0.4188818 -0.32230368 -0.35245733 -0.58188438 -389.39446 0 1173700 -389.39446 -389.39446 -0.52443111 -0.96201081 -0.34080783 -0.27047471 -389.39446 0 1173800 -389.39446 -389.39446 -0.00023382171 0.00024847028 -0.00043463476 -0.00051530066 -389.39446 0 1173886 -389.39446 -389.39446 -0.00015123444 -0.0002431967 -6.053056e-05 -0.00014997606 -389.39446 0 Loop time of 0.337674 on 1 procs for 579 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 = -389.391452194 -389.394458409 -389.394458409 Force two-norm initial, final = 0.664609 3.6562e-07 Force max component initial, final = 0.540627 2.93684e-07 Final line search alpha, max atom move = 1 2.93684e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27741 | 0.27741 | 0.27741 | 0.0 | 82.15 Neigh | 0.01419 | 0.01419 | 0.01419 | 0.0 | 4.20 Comm | 0.011485 | 0.011485 | 0.011485 | 0.0 | 3.40 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.13 Other | | 0.03407 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 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 : 1173886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173886 -389.38507 -389.38507 228.44295 240.51145 7.3605727 437.45683 -389.38507 0 1173900 -389.3866 -389.3866 -6.1637124 11.438863 -8.4809133 -21.449087 -389.3866 0 1174000 -389.38776 -389.38776 0.070716844 6.3011646 -6.2217553 0.13274125 -389.38776 0 1174100 -389.38779 -389.38779 -0.6525713 -0.18677144 -0.79567898 -0.97526349 -389.38779 0 1174200 -389.38779 -389.38779 -0.28047282 -0.49449736 0.0034178061 -0.35033892 -389.38779 0 1174300 -389.38779 -389.38779 -0.02072196 0.0091995378 -0.084373265 0.013007848 -389.38779 0 1174400 -389.38779 -389.38779 -0.022537189 -0.069113871 0.074752012 -0.073249708 -389.38779 0 1174500 -389.38779 -389.38779 -0.059533661 -0.16520978 0.014973148 -0.028364348 -389.38779 0 1174600 -389.38779 -389.38779 0.00029381082 -0.086091281 0.073994486 0.012978227 -389.38779 0 1174660 -389.38779 -389.38779 -0.0031538677 -0.0043401695 -0.011514465 0.0063930314 -389.38779 0 Loop time of 0.469465 on 1 procs for 774 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 = -389.385074709 -389.387794777 -389.387794777 Force two-norm initial, final = 0.610336 1.70038e-05 Force max component initial, final = 0.528354 1.39195e-05 Final line search alpha, max atom move = 1 1.39195e-05 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38273 | 0.38273 | 0.38273 | 0.0 | 81.53 Neigh | 0.022278 | 0.022278 | 0.022278 | 0.0 | 4.75 Comm | 0.01633 | 0.01633 | 0.01633 | 0.0 | 3.48 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.03 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.14 Other | | 0.04733 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14503 ave 14503 max 14503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14503 Ave neighs/atom = 125.026 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 : 1174660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174660 -389.38689 -389.38689 251.68718 333.42701 13.291614 408.34292 -389.38689 0 1174700 -389.38869 -389.38869 -138.87806 -64.192586 -129.28184 -223.15974 -389.38869 0 1174800 -389.389 -389.389 -11.22883 -5.8330219 -19.364855 -8.488614 -389.389 0 1174900 -389.38903 -389.38903 -0.053041856 -0.015994586 -0.026411024 -0.11671996 -389.38903 0 1175000 -389.38903 -389.38903 0.084206724 -0.13628703 0.0961731 0.29273411 -389.38903 0 1175100 -389.38903 -389.38903 -0.19038397 -0.16219867 -0.17393612 -0.23501712 -389.38903 0 1175112 -389.38903 -389.38903 -0.0070604153 -0.013743182 -0.019993544 0.012555479 -389.38903 0 Loop time of 0.293745 on 1 procs for 452 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 = -389.386888342 -389.389026957 -389.389026957 Force two-norm initial, final = 0.642899 4.32017e-05 Force max component initial, final = 0.493472 2.41823e-05 Final line search alpha, max atom move = 1 2.41823e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21498 | 0.21498 | 0.21498 | 0.0 | 73.19 Neigh | 0.041116 | 0.041116 | 0.041116 | 0.0 | 14.00 Comm | 0.01122 | 0.01122 | 0.01122 | 0.0 | 3.82 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.03 Modify | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.11 Other | | 0.02602 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14525 ave 14525 max 14525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14525 Ave neighs/atom = 125.216 Neighbor list builds = 130 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 : 1175112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175112 -389.39395 -389.39395 139.92372 170.26118 0.21637494 249.29361 -389.39395 0 1175200 -389.3946 -389.3946 -0.12695148 -1.937419 2.8062678 -1.2497032 -389.3946 0 1175300 -389.39461 -389.39461 0.0031788134 0.13028058 -0.099656543 -0.021087601 -389.39461 0 1175400 -389.39461 -389.39461 0.0046935757 0.00056180497 0.0024987825 0.01102014 -389.39461 0 1175500 -389.39461 -389.39461 0.00094403551 0.0025139151 0.001537515 -0.0012193236 -389.39461 0 1175521 -389.39461 -389.39461 -0.00078361318 -0.00018171033 -0.00016799779 -0.0020011314 -389.39461 0 Loop time of 0.240949 on 1 procs for 409 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 = -389.39394719 -389.394607744 -389.394607744 Force two-norm initial, final = 0.368085 3.99499e-06 Force max component initial, final = 0.301422 2.41937e-06 Final line search alpha, max atom move = 1 2.41937e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.196 | 0.196 | 0.196 | 0.0 | 81.35 Neigh | 0.012298 | 0.012298 | 0.012298 | 0.0 | 5.10 Comm | 0.0083506 | 0.0083506 | 0.0083506 | 0.0 | 3.47 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.03 Modify | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.12 Other | | 0.02394 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14463 ave 14463 max 14463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14463 Ave neighs/atom = 124.681 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 : 1175521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175521 -389.39704 -389.39704 67.898681 20.800297 -0.21228998 183.10804 -389.39704 0 1175600 -389.39733 -389.39733 -4.2667033 -6.187448 -4.8242486 -1.7884133 -389.39733 0 1175700 -389.39734 -389.39734 -1.2597948 -0.68779396 -2.3039812 -0.78760928 -389.39734 0 1175800 -389.39734 -389.39734 -1.5009876 -1.9854805 -2.314059 -0.20342319 -389.39734 0 1175900 -389.39734 -389.39734 -0.32889024 -0.76001776 0.72200438 -0.94865733 -389.39734 0 1176000 -389.39734 -389.39734 0.69100649 1.335859 0.8498914 -0.1127309 -389.39734 0 1176100 -389.39734 -389.39734 0.092311366 -0.12202516 -0.011246233 0.41020549 -389.39734 0 1176200 -389.39734 -389.39734 0.13851239 0.19075385 0.17830921 0.046474091 -389.39734 0 1176300 -389.39734 -389.39734 -0.091470946 -0.081276011 -0.068398298 -0.12473853 -389.39734 0 1176325 -389.39734 -389.39734 -0.0044627755 -0.0022366198 -0.0044113039 -0.0067404028 -389.39734 0 Loop time of 0.469839 on 1 procs for 804 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 = -389.397041617 -389.397344827 -389.397344827 Force two-norm initial, final = 0.22429 1.37829e-05 Force max component initial, final = 0.221454 8.15063e-06 Final line search alpha, max atom move = 1 8.15063e-06 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38994 | 0.38994 | 0.38994 | 0.0 | 82.99 Neigh | 0.01479 | 0.01479 | 0.01479 | 0.0 | 3.15 Comm | 0.015922 | 0.015922 | 0.015922 | 0.0 | 3.39 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.14 Other | | 0.04842 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14463 ave 14463 max 14463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14463 Ave neighs/atom = 124.681 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 : 1176325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176325 -389.39592 -389.39592 80.836729 27.505291 10.605007 204.39989 -389.39592 0 1176400 -389.39629 -389.39629 -0.1789349 -0.44956006 0.12979689 -0.21704153 -389.39629 0 1176500 -389.3963 -389.3963 0.62327048 1.4095197 0.037369106 0.42292267 -389.3963 0 1176600 -389.3963 -389.3963 1.342417 1.3272269 1.6944668 1.0055571 -389.3963 0 1176700 -389.3963 -389.3963 -0.0094172333 0.047957838 -0.003938045 -0.072271493 -389.3963 0 1176800 -389.3963 -389.3963 -0.37677137 -0.50444437 -0.38804406 -0.23782567 -389.3963 0 1176900 -389.3963 -389.3963 -0.022902607 -0.0494422 -0.01160322 -0.0076624018 -389.3963 0 1177000 -389.3963 -389.3963 -0.062184704 -0.036260573 -0.066501955 -0.083791585 -389.3963 0 1177100 -389.3963 -389.3963 1.9466053e-05 -0.0009878176 0.00028412584 0.00076208992 -389.3963 0 1177109 -389.3963 -389.3963 0.00074428347 0.00090785393 8.2631246e-06 0.0013167333 -389.3963 0 Loop time of 0.45911 on 1 procs for 784 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 = -389.395921189 -389.39629787 -389.39629787 Force two-norm initial, final = 0.250951 2.21455e-06 Force max component initial, final = 0.247242 1.59242e-06 Final line search alpha, max atom move = 1 1.59242e-06 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38506 | 0.38506 | 0.38506 | 0.0 | 83.87 Neigh | 0.01136 | 0.01136 | 0.01136 | 0.0 | 2.47 Comm | 0.015411 | 0.015411 | 0.015411 | 0.0 | 3.36 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.13 Other | | 0.04655 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 1177109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177109 -389.39172 -389.39172 86.455471 19.676415 21.374724 218.31527 -389.39172 0 1177200 -389.39214 -389.39214 -4.2523708 -1.795458 -4.8241993 -6.137455 -389.39214 0 1177300 -389.39214 -389.39214 -1.578048 -2.5260566 -1.7200186 -0.48806884 -389.39214 0 1177400 -389.39214 -389.39214 -2.4742285 -2.2872363 -3.993432 -1.1420171 -389.39214 0 1177500 -389.39215 -389.39215 0.88159598 0.47673331 1.6997954 0.4682592 -389.39215 0 1177600 -389.39215 -389.39215 0.080237611 0.11635453 -0.012932898 0.13729121 -389.39215 0 1177700 -389.39215 -389.39215 -0.0023902681 0.0079572875 -0.040841716 0.025713624 -389.39215 0 1177800 -389.39215 -389.39215 -0.00020926531 -0.00030505368 -0.00028194484 -4.0797398e-05 -389.39215 0 1177900 -389.39215 -389.39215 1.0855079e-06 9.9046647e-07 8.4275409e-07 1.4233031e-06 -389.39215 0 1178000 -389.39215 -389.39215 -3.7441848e-09 -4.9532141e-09 -1.0161779e-08 3.8824387e-09 -389.39215 0 1178056 -389.39215 -389.39215 1.8960858e-10 2.7274815e-10 1.1052019e-10 1.8555739e-10 -389.39215 0 Loop time of 0.572454 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 = -389.391715087 -389.392149693 -389.392149693 Force two-norm initial, final = 0.267517 1.03354e-12 Force max component initial, final = 0.264125 3.30085e-13 Final line search alpha, max atom move = 1 3.30085e-13 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47405 | 0.47405 | 0.47405 | 0.0 | 82.81 Neigh | 0.019365 | 0.019365 | 0.019365 | 0.0 | 3.38 Comm | 0.019502 | 0.019502 | 0.019502 | 0.0 | 3.41 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.13 Other | | 0.05865 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 1178056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178056 -389.38717 -389.38717 -0.63063261 -163.68275 25.423621 136.36723 -389.38717 0 1178100 -389.38735 -389.38735 21.736998 36.571186 -1.9461331 30.585942 -389.38735 0 1178200 -389.38736 -389.38736 0.010460056 -0.024815063 -0.01804564 0.074240871 -389.38736 0 1178300 -389.38736 -389.38736 0.0011484837 0.0075752653 0.0014702132 -0.0056000274 -389.38736 0 1178400 -389.38736 -389.38736 0.019721997 0.023125578 0.018258805 0.017781609 -389.38736 0 1178436 -389.38736 -389.38736 -0.00064265326 -0.00071345848 -0.00077339255 -0.00044110876 -389.38736 0 Loop time of 0.233341 on 1 procs for 380 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 = -389.387167898 -389.387359336 -389.387359336 Force two-norm initial, final = 0.260945 2.04845e-06 Force max component initial, final = 0.198072 9.35897e-07 Final line search alpha, max atom move = 1 9.35897e-07 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19337 | 0.19337 | 0.19337 | 0.0 | 82.87 Neigh | 0.0082746 | 0.0082746 | 0.0082746 | 0.0 | 3.55 Comm | 0.0078163 | 0.0078163 | 0.0078163 | 0.0 | 3.35 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.13 Other | | 0.02351 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 1178436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178436 -389.38624 -389.38624 -76.225838 -267.34692 31.416743 7.2526625 -389.38624 0 1178500 -389.38648 -389.38648 0.74859154 0.96837135 0.94607865 0.33132463 -389.38648 0 1178600 -389.38648 -389.38648 0.16053328 0.18609835 0.13077653 0.16472496 -389.38648 0 1178700 -389.38648 -389.38648 0.096455634 0.06849015 0.097168332 0.12370842 -389.38648 0 1178800 -389.38648 -389.38648 -0.021465854 -0.02066093 -0.017736586 -0.026000047 -389.38648 0 1178882 -389.38648 -389.38648 -0.00038749552 0.002635348 -0.0079592648 0.0041614303 -389.38648 0 Loop time of 0.267416 on 1 procs for 446 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 = -389.386242709 -389.38647922 -389.38647922 Force two-norm initial, final = 0.328446 1.1586e-05 Force max component initial, final = 0.323531 9.62927e-06 Final line search alpha, max atom move = 1 9.62927e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22513 | 0.22513 | 0.22513 | 0.0 | 84.19 Neigh | 0.0058136 | 0.0058136 | 0.0058136 | 0.0 | 2.17 Comm | 0.0087008 | 0.0087008 | 0.0087008 | 0.0 | 3.25 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.13 Other | | 0.02737 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 1178882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178882 -389.3888 -389.3888 -79.373511 -198.6686 44.473831 -83.925763 -389.3888 0 1178900 -389.38909 -389.38909 2.7026762 7.4532156 1.9836235 -1.3288105 -389.38909 0 1179000 -389.38912 -389.38912 2.8252441 2.6081413 3.4948399 2.3727512 -389.38912 0 1179100 -389.38912 -389.38912 -0.17040963 -0.17863683 -0.1570979 -0.17549417 -389.38912 0 1179200 -389.38912 -389.38912 0.025625667 0.020220037 0.0064619912 0.050194974 -389.38912 0 1179233 -389.38912 -389.38912 0.010997524 0.0071209174 0.017448244 0.0084234103 -389.38912 0 Loop time of 0.216241 on 1 procs for 351 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.388804359 -389.389116719 -389.389116719 Force two-norm initial, final = 0.270113 2.83566e-05 Force max component initial, final = 0.24039 2.11059e-05 Final line search alpha, max atom move = 1 2.11059e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18194 | 0.18194 | 0.18194 | 0.0 | 84.14 Neigh | 0.0047984 | 0.0047984 | 0.0047984 | 0.0 | 2.22 Comm | 0.0071301 | 0.0071301 | 0.0071301 | 0.0 | 3.30 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.03 Modify | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.13 Other | | 0.02203 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 1179233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179233 -389.39371 -389.39371 -131.97941 -249.69102 34.400212 -180.64741 -389.39371 0 1179300 -389.39439 -389.39439 -18.963651 -23.496035 -19.954385 -13.440534 -389.39439 0 1179400 -389.3944 -389.3944 -0.01141129 -0.23179162 0.34686395 -0.1493062 -389.3944 0 1179500 -389.3944 -389.3944 0.0013689587 -0.010901557 0.017818612 -0.0028101788 -389.3944 0 1179599 -389.3944 -389.3944 -0.00039404373 0.012322784 -0.008105873 -0.005399042 -389.3944 0 Loop time of 0.223337 on 1 procs for 366 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 = -389.393708651 -389.394399369 -389.394399369 Force two-norm initial, final = 0.379723 2.7849e-05 Force max component initial, final = 0.302085 1.49092e-05 Final line search alpha, max atom move = 1 1.49092e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17994 | 0.17994 | 0.17994 | 0.0 | 80.57 Neigh | 0.013469 | 0.013469 | 0.013469 | 0.0 | 6.03 Comm | 0.0077882 | 0.0077882 | 0.0077882 | 0.0 | 3.49 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.04 Modify | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.14 Other | | 0.02174 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 1179599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179599 -389.40438 -389.40438 -153.08347 -275.47658 32.458061 -216.23188 -389.40438 0 1179600 -389.40443 -389.40443 69.745129 -5.8569769 188.81756 26.274807 -389.40443 0 1179700 -389.40533 -389.40533 1.3185218 -0.090495413 0.71036198 3.3356989 -389.40533 0 1179800 -389.40533 -389.40533 0.29740717 0.35430798 0.10662997 0.43128355 -389.40533 0 1179900 -389.40533 -389.40533 -0.18417832 -0.39202024 -0.42600513 0.26549041 -389.40533 0 1180000 -389.40533 -389.40533 0.069939753 0.046506355 0.10614754 0.057165364 -389.40533 0 1180100 -389.40533 -389.40533 0.011415014 0.028488095 0.0052540272 0.0005029196 -389.40533 0 1180200 -389.40533 -389.40533 0.0053620712 0.0085233408 0.0024973727 0.0050655002 -389.40533 0 1180219 -389.40533 -389.40533 -0.0023776262 -0.0024445542 -0.002195659 -0.0024926654 -389.40533 0 Loop time of 0.373984 on 1 procs for 620 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 = -389.404377047 -389.405330456 -389.405330456 Force two-norm initial, final = 0.430552 7.19025e-06 Force max component initial, final = 0.3332 3.01482e-06 Final line search alpha, max atom move = 1 3.01482e-06 Iterations, force evaluations = 620 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30867 | 0.30867 | 0.30867 | 0.0 | 82.53 Neigh | 0.014323 | 0.014323 | 0.014323 | 0.0 | 3.83 Comm | 0.012597 | 0.012597 | 0.012597 | 0.0 | 3.37 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.15 Other | | 0.0377 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 Neighbor list builds = 43 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 : 1180219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180219 -389.42008 -389.42008 -84.343685 -150.80025 65.768244 -167.99905 -389.42008 0 1180300 -389.42067 -389.42067 -2.8499826 -10.109523 4.3792274 -2.8196525 -389.42067 0 1180400 -389.42068 -389.42068 -0.011295628 0.00048539139 -0.11709064 0.08271836 -389.42068 0 1180500 -389.42068 -389.42068 -0.0016892464 -0.0017230705 -0.0016782903 -0.0016663785 -389.42068 0 1180547 -389.42068 -389.42068 0.00026838215 6.0340693e-05 0.00062172713 0.00012307861 -389.42068 0 Loop time of 0.191298 on 1 procs for 328 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 = -389.420077585 -389.420683258 -389.420683258 Force two-norm initial, final = 0.289044 1.02481e-06 Force max component initial, final = 0.203142 7.51479e-07 Final line search alpha, max atom move = 1 7.51479e-07 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15769 | 0.15769 | 0.15769 | 0.0 | 82.43 Neigh | 0.0080771 | 0.0080771 | 0.0080771 | 0.0 | 4.22 Comm | 0.0064716 | 0.0064716 | 0.0064716 | 0.0 | 3.38 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.14 Other | | 0.01876 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180547 -389.4368 -389.4368 -7.684661 -27.195435 100.38687 -96.245415 -389.4368 0 1180600 -389.43701 -389.43701 -1.2026624 -1.0132459 -0.63779662 -1.9569447 -389.43701 0 1180700 -389.43703 -389.43703 0.12697017 0.20024601 -0.24182204 0.42248652 -389.43703 0 1180800 -389.43703 -389.43703 0.15824014 0.19205431 0.068578093 0.214088 -389.43703 0 1180896 -389.43703 -389.43703 0.034378157 0.061560976 0.050049767 -0.0084762717 -389.43703 0 Loop time of 0.238144 on 1 procs for 349 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 = -389.436797329 -389.437026532 -389.437026532 Force two-norm initial, final = 0.174178 0.000106384 Force max component initial, final = 0.121362 7.44206e-05 Final line search alpha, max atom move = 1 7.44206e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19188 | 0.19188 | 0.19188 | 0.0 | 80.57 Neigh | 0.013285 | 0.013285 | 0.013285 | 0.0 | 5.58 Comm | 0.0083227 | 0.0083227 | 0.0083227 | 0.0 | 3.49 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.13 Other | | 0.0243 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 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 : 1180896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180896 -389.45147 -389.45147 40.426912 43.650763 108.18897 -30.558998 -389.45147 0 1180900 -389.45148 -389.45148 -6.7585795 0.084181857 11.884072 -32.243992 -389.45148 0 1181000 -389.45151 -389.45151 -4.2032525 -6.7712264 -3.4545376 -2.3839935 -389.45151 0 1181100 -389.45151 -389.45151 -1.0272633 -1.4908589 0.065570812 -1.6565018 -389.45151 0 1181200 -389.45151 -389.45151 -0.71900076 -1.0287479 -0.81456647 -0.31368794 -389.45151 0 1181300 -389.45151 -389.45151 0.061046782 0.059479118 0.068584878 0.055076351 -389.45151 0 1181353 -389.45151 -389.45151 -0.0098481095 -0.023742101 -0.018020459 0.012218231 -389.45151 0 Loop time of 0.270448 on 1 procs for 457 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 = -389.451467345 -389.451508202 -389.451508202 Force two-norm initial, final = 0.146328 3.9448e-05 Force max component initial, final = 0.130785 2.87009e-05 Final line search alpha, max atom move = 1 2.87009e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22887 | 0.22887 | 0.22887 | 0.0 | 84.63 Neigh | 0.0048735 | 0.0048735 | 0.0048735 | 0.0 | 1.80 Comm | 0.0088401 | 0.0088401 | 0.0088401 | 0.0 | 3.27 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.03 Modify | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.13 Other | | 0.02745 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181353 -389.46158 -389.46158 6.4899228 20.312764 58.061676 -58.904672 -389.46158 0 1181400 -389.46163 -389.46163 -2.4124879 -4.7143362 -2.1424464 -0.38068105 -389.46163 0 1181500 -389.46163 -389.46163 0.24322018 -0.1166226 0.60195695 0.24432619 -389.46163 0 1181600 -389.46163 -389.46163 0.15107578 0.28230384 0.017659263 0.15326424 -389.46163 0 1181700 -389.46163 -389.46163 0.039312673 0.043502247 0.032324177 0.042111596 -389.46163 0 1181800 -389.46163 -389.46163 -0.0022824065 -0.0021597835 -0.002132605 -0.002554831 -389.46163 0 1181900 -389.46163 -389.46163 1.5700905e-05 -0.00010470262 -0.00028030652 0.00043211185 -389.46163 0 1182000 -389.46163 -389.46163 1.356652e-06 2.0795871e-06 1.4528973e-06 5.3747177e-07 -389.46163 0 1182026 -389.46163 -389.46163 7.7471045e-07 8.196684e-07 1.3539481e-06 1.5051489e-07 -389.46163 0 Loop time of 0.403155 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 = -389.461578117 -389.461630003 -389.461630003 Force two-norm initial, final = 0.103298 1.99802e-09 Force max component initial, final = 0.0712093 1.63656e-09 Final line search alpha, max atom move = 1 1.63656e-09 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34121 | 0.34121 | 0.34121 | 0.0 | 84.63 Neigh | 0.0072923 | 0.0072923 | 0.0072923 | 0.0 | 1.81 Comm | 0.013 | 0.013 | 0.013 | 0.0 | 3.22 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.13 Other | | 0.04099 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14549 ave 14549 max 14549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14549 Ave neighs/atom = 125.422 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 : 1182026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182026 -389.46523 -389.46523 -60.678335 -33.071297 7.6398379 -156.60355 -389.46523 0 1182100 -389.46555 -389.46555 -0.63267358 -1.4351138 -0.51322764 0.050320684 -389.46555 0 1182200 -389.46558 -389.46558 -0.56172926 -0.45418912 -1.3145189 0.083520272 -389.46558 0 1182300 -389.46559 -389.46559 0.017131025 0.036229085 -0.095553422 0.11071741 -389.46559 0 1182400 -389.46559 -389.46559 -0.0040594029 -0.0041832663 -0.0042660344 -0.003728908 -389.46559 0 1182452 -389.46559 -389.46559 -0.00038041915 -0.00046285733 -0.00035287318 -0.00032552695 -389.46559 0 Loop time of 0.276305 on 1 procs for 426 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.465233393 -389.465585677 -389.465585677 Force two-norm initial, final = 0.194462 8.08685e-07 Force max component initial, final = 0.18931 5.59332e-07 Final line search alpha, max atom move = 1 5.59332e-07 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21398 | 0.21398 | 0.21398 | 0.0 | 77.44 Neigh | 0.026328 | 0.026328 | 0.026328 | 0.0 | 9.53 Comm | 0.0099385 | 0.0099385 | 0.0099385 | 0.0 | 3.60 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.13 Other | | 0.02563 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14541 Ave neighs/atom = 125.353 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 : 1182452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182452 -389.46274 -389.46274 -51.092734 -18.328534 15.998322 -150.94799 -389.46274 0 1182500 -389.46296 -389.46296 24.948226 23.109172 39.638889 12.096618 -389.46296 0 1182600 -389.46303 -389.46303 1.5806405 1.4502285 3.1682706 0.12342241 -389.46303 0 1182700 -389.46303 -389.46303 -0.050258535 -0.12414347 0.013551782 -0.040183918 -389.46303 0 1182800 -389.46303 -389.46303 -0.28632091 -0.14614147 -0.29060697 -0.42221428 -389.46303 0 1182900 -389.46303 -389.46303 -0.013877781 -0.014298265 -0.016170648 -0.011164428 -389.46303 0 1183000 -389.46303 -389.46303 -3.6434998e-06 -4.5042393e-06 8.1770539e-06 -1.4603314e-05 -389.46303 0 1183100 -389.46303 -389.46303 -6.0937956e-07 -3.28048e-07 -1.1674732e-06 -3.3261745e-07 -389.46303 0 1183109 -389.46303 -389.46303 1.0297734e-07 1.0329936e-06 -6.4318397e-07 -8.08776e-08 -389.46303 0 Loop time of 0.396159 on 1 procs for 657 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.462736898 -389.463027084 -389.463027084 Force two-norm initial, final = 0.186657 2.00887e-09 Force max component initial, final = 0.182428 1.24804e-09 Final line search alpha, max atom move = 1 1.24804e-09 Iterations, force evaluations = 657 1313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32727 | 0.32727 | 0.32727 | 0.0 | 82.61 Neigh | 0.016207 | 0.016207 | 0.016207 | 0.0 | 4.09 Comm | 0.013289 | 0.013289 | 0.013289 | 0.0 | 3.35 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.14 Other | | 0.03875 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14517 ave 14517 max 14517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14517 Ave neighs/atom = 125.147 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 : 1183109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183109 -389.45313 -389.45313 12.274155 24.957782 36.816662 -24.951981 -389.45313 0 1183200 -389.45337 -389.45337 0.62208883 0.29963742 0.25021059 1.3164185 -389.45337 0 1183300 -389.45337 -389.45337 1.3399588 0.87906272 1.4616348 1.679179 -389.45337 0 1183400 -389.45337 -389.45337 0.35918322 0.80518119 0.2017979 0.070570562 -389.45337 0 1183500 -389.45337 -389.45337 0.18488382 0.24412906 0.25975476 0.050767621 -389.45337 0 1183600 -389.45337 -389.45337 -0.011916625 -0.040636045 -0.0061134142 0.010999584 -389.45337 0 1183674 -389.45337 -389.45337 -0.020049164 -0.022016147 -0.020515267 -0.017616076 -389.45337 0 Loop time of 0.330547 on 1 procs for 565 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 = -389.453126013 -389.45336817 -389.45336817 Force two-norm initial, final = 0.0798562 4.56665e-05 Force max component initial, final = 0.0444856 2.66034e-05 Final line search alpha, max atom move = 1 2.66034e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27832 | 0.27832 | 0.27832 | 0.0 | 84.20 Neigh | 0.0082672 | 0.0082672 | 0.0082672 | 0.0 | 2.50 Comm | 0.010769 | 0.010769 | 0.010769 | 0.0 | 3.26 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.14 Other | | 0.03265 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14512 ave 14512 max 14512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14512 Ave neighs/atom = 125.103 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 : 1183674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183674 -389.43716 -389.43716 76.897355 80.083065 58.345632 92.263367 -389.43716 0 1183700 -389.43784 -389.43784 -12.568229 -10.46554 -14.242742 -12.996404 -389.43784 0 1183800 -389.43794 -389.43794 -2.5300055 -3.3030911 -2.0667527 -2.2201726 -389.43794 0 1183900 -389.43794 -389.43794 0.084131851 0.19904457 -0.046029354 0.099380336 -389.43794 0 1184000 -389.43794 -389.43794 -0.054391372 -0.060193083 -0.0074447537 -0.095536278 -389.43794 0 1184100 -389.43794 -389.43794 -0.0027115113 0.021927234 -0.015592057 -0.01446971 -389.43794 0 1184200 -389.43794 -389.43794 0.0029385918 -0.024065303 0.017336874 0.015544204 -389.43794 0 1184300 -389.43794 -389.43794 -0.0014172045 0.0013571764 -0.010854636 0.0052458465 -389.43794 0 1184369 -389.43794 -389.43794 -0.00021567297 2.0176268e-05 -0.0012274653 0.0005602701 -389.43794 0 Loop time of 0.464906 on 1 procs for 695 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 = -389.437163387 -389.437938468 -389.437938468 Force two-norm initial, final = 0.180994 2.98653e-06 Force max component initial, final = 0.111488 1.48359e-06 Final line search alpha, max atom move = 1 1.48359e-06 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38939 | 0.38939 | 0.38939 | 0.0 | 83.76 Neigh | 0.016164 | 0.016164 | 0.016164 | 0.0 | 3.48 Comm | 0.014647 | 0.014647 | 0.014647 | 0.0 | 3.15 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.03 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.12 Other | | 0.044 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 1184369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184369 -389.41849 -389.41849 132.34687 153.5869 78.447984 165.00574 -389.41849 0 1184400 -389.41963 -389.41963 17.875482 4.9489092 24.612781 24.064755 -389.41963 0 1184500 -389.41972 -389.41972 0.26184392 0.30475225 0.049764337 0.43101516 -389.41972 0 1184600 -389.41972 -389.41972 -0.026981403 -0.054455123 -0.3411169 0.31462781 -389.41972 0 1184700 -389.41972 -389.41972 -0.011274622 0.010775903 -0.076218846 0.031619076 -389.41972 0 1184800 -389.41972 -389.41972 -4.5585704e-05 -0.0028653473 0.0018424984 0.00088609175 -389.41972 0 1184855 -389.41972 -389.41972 0.00069993652 0.00072327923 0.0006017807 0.00077474961 -389.41972 0 Loop time of 0.384601 on 1 procs for 486 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 = -389.418488289 -389.419721047 -389.419721047 Force two-norm initial, final = 0.30434 1.52392e-06 Force max component initial, final = 0.19943 9.36401e-07 Final line search alpha, max atom move = 1 9.36401e-07 Iterations, force evaluations = 486 971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31794 | 0.31794 | 0.31794 | 0.0 | 82.67 Neigh | 0.025039 | 0.025039 | 0.025039 | 0.0 | 6.51 Comm | 0.010497 | 0.010497 | 0.010497 | 0.0 | 2.73 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.02 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.11 Other | | 0.03064 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184855 -389.4006 -389.4006 175.60368 229.65062 92.833935 204.32648 -389.4006 0 1184900 -389.40203 -389.40203 -24.970399 -9.8623955 -33.796765 -31.252037 -389.40203 0 1185000 -389.40209 -389.40209 -0.77847483 -1.0919679 -0.68321373 -0.56024282 -389.40209 0 1185100 -389.40209 -389.40209 -0.22996052 -0.25522691 -0.66146773 0.22681308 -389.40209 0 1185200 -389.40209 -389.40209 -0.13910352 -0.18148536 -0.026482113 -0.20934308 -389.40209 0 1185300 -389.40209 -389.40209 0.00017653314 0.13452205 0.019276039 -0.15326849 -389.40209 0 1185302 -389.40209 -389.40209 0.041269708 0.039953667 0.042791014 0.041064443 -389.40209 0 Loop time of 0.288216 on 1 procs for 447 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.400597223 -389.40208808 -389.40208808 Force two-norm initial, final = 0.402989 9.01466e-05 Force max component initial, final = 0.27764 5.17543e-05 Final line search alpha, max atom move = 1 5.17543e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23391 | 0.23391 | 0.23391 | 0.0 | 81.16 Neigh | 0.014434 | 0.014434 | 0.014434 | 0.0 | 5.01 Comm | 0.0099976 | 0.0099976 | 0.0099976 | 0.0 | 3.47 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.14 Other | | 0.0294 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 1185302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185302 -389.38514 -389.38514 156.78948 198.13982 72.865062 199.36357 -389.38514 0 1185400 -389.38638 -389.38638 3.7655777 5.3306579 1.8111211 4.1549539 -389.38638 0 1185500 -389.38639 -389.38639 -0.14436404 -0.18256464 -0.11846105 -0.13206643 -389.38639 0 1185600 -389.38639 -389.38639 -0.088422827 -0.11120152 0.022339654 -0.17640661 -389.38639 0 1185700 -389.38639 -389.38639 9.7957695e-05 -0.0005074769 0.00047593046 0.00032541952 -389.38639 0 1185800 -389.38639 -389.38639 -1.9663693e-06 -2.2020109e-06 -1.8091497e-06 -1.8879474e-06 -389.38639 0 1185836 -389.38639 -389.38639 -9.0933694e-09 -4.1865684e-07 4.6276294e-07 -7.1386211e-08 -389.38639 0 Loop time of 0.35935 on 1 procs for 534 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 = -389.385138879 -389.386392257 -389.386392257 Force two-norm initial, final = 0.365317 9.29057e-10 Force max component initial, final = 0.241102 5.59853e-10 Final line search alpha, max atom move = 1 5.59853e-10 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29262 | 0.29262 | 0.29262 | 0.0 | 81.43 Neigh | 0.015693 | 0.015693 | 0.015693 | 0.0 | 4.37 Comm | 0.012614 | 0.012614 | 0.012614 | 0.0 | 3.51 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.14 Other | | 0.03784 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 1185836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185836 -389.36862 -389.36862 71.528774 57.800537 5.2420756 151.54371 -389.36862 0 1185900 -389.36932 -389.36932 6.6165261 12.54063 0.24445002 7.0644988 -389.36932 0 1186000 -389.36935 -389.36935 0.33185337 0.13276035 0.38844722 0.47435254 -389.36935 0 1186100 -389.36935 -389.36935 0.4183454 0.45983883 0.57578822 0.21940917 -389.36935 0 1186200 -389.36935 -389.36935 -0.039678127 -0.040845629 0.031472509 -0.10966126 -389.36935 0 1186300 -389.36935 -389.36935 -0.0058568889 0.0075931605 -0.0011976004 -0.023966227 -389.36935 0 1186400 -389.36935 -389.36935 -0.0092213258 -0.024693328 0.0034989298 -0.0064695796 -389.36935 0 1186500 -389.36935 -389.36935 -0.0047324244 0.026393093 -0.01650106 -0.024089306 -389.36935 0 1186600 -389.36935 -389.36935 2.9904262e-06 1.7952274e-06 -1.2394118e-05 1.9570169e-05 -389.36935 0 1186680 -389.36935 -389.36935 -1.9471464e-06 -2.4099954e-06 -2.1033226e-06 -1.3281213e-06 -389.36935 0 Loop time of 0.521939 on 1 procs for 844 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 = -389.368622125 -389.369346394 -389.369346394 Force two-norm initial, final = 0.210881 6.17181e-09 Force max component initial, final = 0.183321 2.91576e-09 Final line search alpha, max atom move = 1 2.91576e-09 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43935 | 0.43935 | 0.43935 | 0.0 | 84.18 Neigh | 0.010208 | 0.010208 | 0.010208 | 0.0 | 1.96 Comm | 0.017332 | 0.017332 | 0.017332 | 0.0 | 3.32 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.03 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.15 Other | | 0.05415 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 Neighbor list builds = 29 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 : 1186680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186680 -389.35049 -389.35049 46.361302 56.972046 -56.493589 138.60545 -389.35049 0 1186700 -389.35098 -389.35098 9.814552 4.0748663 7.0338699 18.33492 -389.35098 0 1186800 -389.35106 -389.35106 -1.3140374 -5.3429256 -0.81334509 2.2141584 -389.35106 0 1186900 -389.35106 -389.35106 -0.20370956 -0.2260155 -0.28863938 -0.096473804 -389.35106 0 1187000 -389.35106 -389.35106 -0.050174385 -0.099618416 -0.041187031 -0.0097177092 -389.35106 0 1187100 -389.35106 -389.35106 -0.0002044052 0.0002122648 0.00017868282 -0.0010041632 -389.35106 0 1187200 -389.35106 -389.35106 -5.1787907e-05 0.00018115245 -0.00043071239 9.4196221e-05 -389.35106 0 1187286 -389.35106 -389.35106 -1.494385e-05 -2.5433472e-05 -4.6783342e-06 -1.4719743e-05 -389.35106 0 Loop time of 0.374487 on 1 procs for 606 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 = -389.350491749 -389.351058358 -389.351058358 Force two-norm initial, final = 0.204516 4.36909e-08 Force max component initial, final = 0.167696 3.0774e-08 Final line search alpha, max atom move = 1 3.0774e-08 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30926 | 0.30926 | 0.30926 | 0.0 | 82.58 Neigh | 0.01394 | 0.01394 | 0.01394 | 0.0 | 3.72 Comm | 0.012617 | 0.012617 | 0.012617 | 0.0 | 3.37 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.14 Other | | 0.03806 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 Neighbor list builds = 39 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187286 -389.33454 -389.33454 55.590008 121.06155 -94.645235 140.35371 -389.33454 0 1187300 -389.33495 -389.33495 -8.1566378 -32.051534 17.951189 -10.369568 -389.33495 0 1187400 -389.33508 -389.33508 -0.20779937 -0.26054884 -0.20762345 -0.15522582 -389.33508 0 1187500 -389.33508 -389.33508 -0.02984723 -0.01757605 -0.042065126 -0.029900513 -389.33508 0 1187600 -389.33508 -389.33508 -0.016554035 -0.017471518 -0.015951244 -0.016239341 -389.33508 0 1187700 -389.33508 -389.33508 -0.030162575 -0.046030351 -0.030324556 -0.014132817 -389.33508 0 1187800 -389.33508 -389.33508 -4.6873071e-06 8.9377932e-05 -2.2263163e-05 -8.1176691e-05 -389.33508 0 1187816 -389.33508 -389.33508 0.00039037157 0.00036051009 0.00042914841 0.00038145619 -389.33508 0 Loop time of 0.344082 on 1 procs for 530 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 = -389.334541671 -389.335078854 -389.335078854 Force two-norm initial, final = 0.258622 8.21749e-07 Force max component initial, final = 0.169834 5.19497e-07 Final line search alpha, max atom move = 1 5.19497e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29165 | 0.29165 | 0.29165 | 0.0 | 84.76 Neigh | 0.0038142 | 0.0038142 | 0.0038142 | 0.0 | 1.11 Comm | 0.011256 | 0.011256 | 0.011256 | 0.0 | 3.27 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.13 Other | | 0.03681 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 1187816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187816 -389.32443 -389.32443 101.15216 233.84606 -94.498757 164.10918 -389.32443 0 1187900 -389.32507 -389.32507 -0.013490789 -1.6122139 -0.020920005 1.5926615 -389.32507 0 1188000 -389.3251 -389.3251 -0.089665384 -0.0072979075 -0.15685479 -0.10484345 -389.3251 0 1188100 -389.3251 -389.3251 -0.10621046 -0.10517646 -0.14534136 -0.068113563 -389.3251 0 1188200 -389.3251 -389.3251 -0.28923016 -0.23188446 -0.3602243 -0.27558172 -389.3251 0 1188300 -389.3251 -389.3251 1.4619389e-05 -2.1298822e-05 2.3533124e-05 4.1623865e-05 -389.3251 0 1188385 -389.3251 -389.3251 -1.3038317e-06 -2.1342712e-06 -8.260232e-06 6.4830081e-06 -389.3251 0 Loop time of 0.332994 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 = -389.324428887 -389.325100277 -389.325100277 Force two-norm initial, final = 0.368776 4.2496e-08 Force max component initial, final = 0.283009 1.0283e-08 Final line search alpha, max atom move = 1 1.0283e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27912 | 0.27912 | 0.27912 | 0.0 | 83.82 Neigh | 0.0087655 | 0.0087655 | 0.0087655 | 0.0 | 2.63 Comm | 0.011113 | 0.011113 | 0.011113 | 0.0 | 3.34 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.14 Other | | 0.03345 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 1188385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188385 -389.32241 -389.32241 113.31486 244.72337 -73.657268 168.87848 -389.32241 0 1188400 -389.3228 -389.3228 79.690118 130.2246 39.506934 69.338823 -389.3228 0 1188500 -389.32302 -389.32302 0.17209644 -0.97097051 -0.073141522 1.5604014 -389.32302 0 1188600 -389.32302 -389.32302 0.4475827 0.31069742 0.44135914 0.59069154 -389.32302 0 1188700 -389.32302 -389.32302 0.57828905 0.13979075 0.92421346 0.67086296 -389.32302 0 1188800 -389.32302 -389.32302 0.073849016 0.25638715 -0.089267261 0.05442716 -389.32302 0 1188900 -389.32302 -389.32302 0.025909508 0.058262235 -0.0090758923 0.028542182 -389.32302 0 1189000 -389.32302 -389.32302 0.027129869 0.019791746 0.033892525 0.027705335 -389.32302 0 1189072 -389.32302 -389.32302 0.012728096 0.010798052 0.015456167 0.011930069 -389.32302 0 Loop time of 0.401407 on 1 procs for 687 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 = -389.322411728 -389.323023514 -389.323023514 Force two-norm initial, final = 0.373912 3.1637e-05 Force max component initial, final = 0.296249 1.87214e-05 Final line search alpha, max atom move = 1 1.87214e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33575 | 0.33575 | 0.33575 | 0.0 | 83.64 Neigh | 0.011014 | 0.011014 | 0.011014 | 0.0 | 2.74 Comm | 0.013459 | 0.013459 | 0.013459 | 0.0 | 3.35 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.14 Other | | 0.04052 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 1189072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189072 -389.32393 -389.32393 34.960845 30.092072 -46.47447 121.26493 -389.32393 0 1189100 -389.32411 -389.32411 -10.624759 -11.724582 -3.0994952 -17.050199 -389.32411 0 1189200 -389.32416 -389.32416 0.05828169 0.093534373 -0.0098968044 0.091207502 -389.32416 0 1189300 -389.32416 -389.32416 0.032641592 0.006393365 0.087145091 0.0043863189 -389.32416 0 1189400 -389.32416 -389.32416 0.044121071 0.0408985 0.043395133 0.04806958 -389.32416 0 1189500 -389.32416 -389.32416 0.0090576 0.0078103279 0.0095148354 0.0098476367 -389.32416 0 1189600 -389.32416 -389.32416 0.015801864 0.046283757 0.011471463 -0.010349626 -389.32416 0 1189700 -389.32416 -389.32416 0.0073425293 0.012927627 0.012948537 -0.0038485755 -389.32416 0 1189729 -389.32416 -389.32416 -0.0043371744 -0.0053468254 -0.0036802193 -0.0039844786 -389.32416 0 Loop time of 0.408366 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.323929661 -389.324159719 -389.324159719 Force two-norm initial, final = 0.16265 1.57738e-05 Force max component initial, final = 0.146838 6.47559e-06 Final line search alpha, max atom move = 1 6.47559e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33589 | 0.33589 | 0.33589 | 0.0 | 82.25 Neigh | 0.016248 | 0.016248 | 0.016248 | 0.0 | 3.98 Comm | 0.013902 | 0.013902 | 0.013902 | 0.0 | 3.40 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.03 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.13 Other | | 0.04167 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 1189729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189729 -389.32447 -389.32447 49.5634 20.172886 -13.654223 142.17154 -389.32447 0 1189800 -389.32474 -389.32474 2.2079192 5.5981857 5.7828211 -4.7572491 -389.32474 0 1189900 -389.32478 -389.32478 0.057209621 0.20869394 0.010899426 -0.047964497 -389.32478 0 1190000 -389.32478 -389.32478 0.30672061 0.30120745 0.40669549 0.21225889 -389.32478 0 1190100 -389.32478 -389.32478 -0.0039182122 -0.11521739 -0.013671556 0.11713431 -389.32478 0 1190200 -389.32478 -389.32478 0.18753517 0.20789684 0.15562624 0.19908243 -389.32478 0 1190300 -389.32478 -389.32478 -0.0084543297 -0.011440553 -0.0045857418 -0.0093366942 -389.32478 0 1190400 -389.32478 -389.32478 0.00024501223 0.00024028057 0.00024788218 0.00024687395 -389.32478 0 1190443 -389.32478 -389.32478 1.3583068e-07 -1.2183628e-05 2.0328584e-05 -7.7374638e-06 -389.32478 0 Loop time of 0.413124 on 1 procs for 714 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 = -389.324468393 -389.324777111 -389.324777111 Force two-norm initial, final = 0.175541 1.17943e-07 Force max component initial, final = 0.17218 2.46281e-08 Final line search alpha, max atom move = 1 2.46281e-08 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33435 | 0.33435 | 0.33435 | 0.0 | 80.93 Neigh | 0.023027 | 0.023027 | 0.023027 | 0.0 | 5.57 Comm | 0.014446 | 0.014446 | 0.014446 | 0.0 | 3.50 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.14 Other | | 0.04062 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 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 : 1190443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190443 -389.32484 -389.32484 78.032878 48.416741 22.095688 163.5862 -389.32484 0 1190500 -389.32518 -389.32518 -26.389271 -15.414982 -39.640703 -24.112129 -389.32518 0 1190600 -389.32522 -389.32522 0.42696874 0.56291456 0.40384855 0.31414312 -389.32522 0 1190700 -389.32522 -389.32522 0.064028688 0.070439921 0.062704845 0.058941298 -389.32522 0 1190800 -389.32522 -389.32522 0.013349668 0.0095846433 0.025620848 0.0048435142 -389.32522 0 1190900 -389.32522 -389.32522 -4.5998126e-05 9.361087e-05 -0.00098372867 0.00075212342 -389.32522 0 1191000 -389.32522 -389.32522 0.00010352871 0.00010875992 0.00010995762 9.1868588e-05 -389.32522 0 1191016 -389.32522 -389.32522 2.3977261e-06 -2.649101e-06 4.2430578e-06 5.5992215e-06 -389.32522 0 Loop time of 0.351925 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 = -389.324835511 -389.325220574 -389.325220574 Force two-norm initial, final = 0.209184 1.49157e-08 Force max component initial, final = 0.198156 6.78106e-09 Final line search alpha, max atom move = 1 6.78106e-09 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28538 | 0.28538 | 0.28538 | 0.0 | 81.09 Neigh | 0.018103 | 0.018103 | 0.018103 | 0.0 | 5.14 Comm | 0.012408 | 0.012408 | 0.012408 | 0.0 | 3.53 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.03 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.14 Other | | 0.03545 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 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 : 1191016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191016 -389.326 -389.326 31.284201 -39.421879 55.104526 78.169956 -389.326 0 1191100 -389.32606 -389.32606 1.1686111 1.9327565 -0.27007037 1.8431471 -389.32606 0 1191200 -389.32606 -389.32606 1.037628 0.72162726 0.6166618 1.7745949 -389.32606 0 1191300 -389.32606 -389.32606 0.92503348 0.39366291 1.5198012 0.86163633 -389.32606 0 1191400 -389.32606 -389.32606 0.48734797 0.52942801 0.51083095 0.42178495 -389.32606 0 1191500 -389.32607 -389.32607 0.00088603705 0.02553442 0.17713269 -0.200009 -389.32607 0 1191600 -389.32607 -389.32607 -0.0066333014 0.064530107 -0.018995513 -0.065434498 -389.32607 0 1191670 -389.32607 -389.32607 0.00018153985 0.00036445823 -0.00027597923 0.00045614054 -389.32607 0 Loop time of 0.377579 on 1 procs for 654 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 = -389.326001389 -389.32606504 -389.32606504 Force two-norm initial, final = 0.125989 1.20563e-06 Force max component initial, final = 0.0947144 5.52633e-07 Final line search alpha, max atom move = 1 5.52633e-07 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31911 | 0.31911 | 0.31911 | 0.0 | 84.52 Neigh | 0.006815 | 0.006815 | 0.006815 | 0.0 | 1.80 Comm | 0.012496 | 0.012496 | 0.012496 | 0.0 | 3.31 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.14 Other | | 0.03854 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 1191670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191670 -389.3313 -389.3313 -87.503718 -228.13734 73.751571 -108.12539 -389.3313 0 1191700 -389.3316 -389.3316 -10.332644 -4.1027719 -21.875968 -5.0191918 -389.3316 0 1191800 -389.33169 -389.33169 -7.3497359 -19.323267 4.2879465 -7.0138872 -389.33169 0 1191900 -389.33169 -389.33169 -0.13790723 -0.25312864 0.16659281 -0.32718587 -389.33169 0 1192000 -389.33169 -389.33169 -0.24118898 -0.26834856 -0.13048106 -0.32473732 -389.33169 0 1192100 -389.33169 -389.33169 -3.929818e-05 -0.00020587021 0.00028547915 -0.00019750348 -389.33169 0 1192120 -389.33169 -389.33169 -8.8487932e-05 -0.00017046652 8.9542283e-05 -0.00018453956 -389.33169 0 Loop time of 0.279341 on 1 procs for 450 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 = -389.331301646 -389.331694498 -389.331694498 Force two-norm initial, final = 0.321287 1.95409e-06 Force max component initial, final = 0.276445 4.28476e-07 Final line search alpha, max atom move = 1 4.28476e-07 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22021 | 0.22021 | 0.22021 | 0.0 | 78.83 Neigh | 0.021699 | 0.021699 | 0.021699 | 0.0 | 7.77 Comm | 0.0099945 | 0.0099945 | 0.0099945 | 0.0 | 3.58 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.13 Other | | 0.027 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 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 : 1192120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192120 -389.34365 -389.34365 -108.48313 -198.49018 69.304544 -196.26376 -389.34365 0 1192200 -389.34438 -389.34438 -100.49912 -96.678507 -113.34422 -91.474638 -389.34438 0 1192300 -389.34444 -389.34444 -0.35876573 -0.4420813 -0.33416501 -0.3000509 -389.34444 0 1192400 -389.34444 -389.34444 -0.018114179 -0.027942307 0.015196089 -0.041596318 -389.34444 0 1192500 -389.34444 -389.34444 -0.0060137718 -0.001505945 -0.0362263 0.01969093 -389.34444 0 1192600 -389.34444 -389.34444 0.0071132632 0.0064343328 0.0076502779 0.0072551789 -389.34444 0 1192700 -389.34444 -389.34444 0.00031040726 0.00059462516 0.00027856912 5.8027505e-05 -389.34444 0 1192754 -389.34444 -389.34444 1.5183977e-06 -3.4835678e-07 1.8786556e-06 3.0248943e-06 -389.34444 0 Loop time of 0.392881 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 = -389.343645189 -389.344441378 -389.344441378 Force two-norm initial, final = 0.352561 1.75317e-08 Force max component initial, final = 0.240469 4.07274e-09 Final line search alpha, max atom move = 1 4.07274e-09 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31594 | 0.31594 | 0.31594 | 0.0 | 80.42 Neigh | 0.022819 | 0.022819 | 0.022819 | 0.0 | 5.81 Comm | 0.013864 | 0.013864 | 0.013864 | 0.0 | 3.53 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.14 Other | | 0.03961 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 1192754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192754 -389.36039 -389.36039 -109.19322 -121.23317 32.658252 -239.00474 -389.36039 0 1192800 -389.36133 -389.36133 4.1093137 13.710572 1.1419401 -2.5245708 -389.36133 0 1192900 -389.36147 -389.36147 2.2056108 2.1923183 2.1952635 2.2292507 -389.36147 0 1193000 -389.36148 -389.36148 1.4662472 0.03270354 2.7940918 1.5719462 -389.36148 0 1193100 -389.36148 -389.36148 -0.53520803 -0.80956609 0.35099971 -1.1470577 -389.36148 0 1193200 -389.36148 -389.36148 0.23473654 0.1735609 0.22358999 0.30705872 -389.36148 0 1193300 -389.36148 -389.36148 0.00071381124 0.00057441435 0.00083911437 0.00072790499 -389.36148 0 1193336 -389.36148 -389.36148 4.2106377e-05 0.00013223841 6.5292842e-05 -7.1212121e-05 -389.36148 0 Loop time of 0.396873 on 1 procs for 582 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 = -389.360389885 -389.361476734 -389.361476734 Force two-norm initial, final = 0.332745 3.60659e-07 Force max component initial, final = 0.289468 1.60111e-07 Final line search alpha, max atom move = 1 1.60111e-07 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31684 | 0.31684 | 0.31684 | 0.0 | 79.83 Neigh | 0.024085 | 0.024085 | 0.024085 | 0.0 | 6.07 Comm | 0.014031 | 0.014031 | 0.014031 | 0.0 | 3.54 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.03 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.14 Other | | 0.04125 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 66 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 : 1193336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193336 -389.37764 -389.37764 -121.72231 -84.895062 -15.20012 -265.07175 -389.37764 0 1193400 -389.37895 -389.37895 -0.68945715 3.4603073 -12.315057 6.7863784 -389.37895 0 1193500 -389.37902 -389.37902 -0.64579707 -0.28700919 -0.62286531 -1.0275167 -389.37902 0 1193600 -389.37902 -389.37902 -0.50215835 -0.2590088 -0.2608483 -0.98661796 -389.37902 0 1193700 -389.37902 -389.37902 -0.0020147944 0.078132521 0.05511963 -0.13929653 -389.37902 0 1193800 -389.37902 -389.37902 -0.04465695 -0.10327385 -0.031831269 0.0011342686 -389.37902 0 1193900 -389.37902 -389.37902 -0.0014880249 0.0061921741 -0.0058670263 -0.0047892224 -389.37902 0 1194000 -389.37902 -389.37902 -0.0044850198 -0.0044994966 -0.0046520706 -0.0043034922 -389.37902 0 1194039 -389.37902 -389.37902 0.00027176184 -3.5410863e-06 0.0021770476 -0.001358221 -389.37902 0 Loop time of 0.428161 on 1 procs for 703 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 = -389.377639711 -389.379019635 -389.379019635 Force two-norm initial, final = 0.344885 3.70167e-06 Force max component initial, final = 0.320939 2.63459e-06 Final line search alpha, max atom move = 1 2.63459e-06 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34738 | 0.34738 | 0.34738 | 0.0 | 81.13 Neigh | 0.022028 | 0.022028 | 0.022028 | 0.0 | 5.14 Comm | 0.014973 | 0.014973 | 0.014973 | 0.0 | 3.50 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.14 Other | | 0.04306 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 1194039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194039 -389.39287 -389.39287 -144.23334 -107.23437 -43.52689 -281.93875 -389.39287 0 1194100 -389.39445 -389.39445 11.629438 11.670895 11.999901 11.217519 -389.39445 0 1194200 -389.39457 -389.39457 0.082845257 -0.24329915 0.57080524 -0.078970318 -389.39457 0 1194300 -389.39457 -389.39457 -0.064143238 0.46234551 -0.52079871 -0.13397652 -389.39457 0 1194400 -389.39457 -389.39457 -0.24844131 -0.15888648 -0.18176372 -0.40467372 -389.39457 0 1194500 -389.39457 -389.39457 -0.0020316901 0.0055395348 -0.0088668903 -0.0027677147 -389.39457 0 1194600 -389.39457 -389.39457 -2.2162971e-06 -6.4640002e-06 -3.6290249e-06 3.4441337e-06 -389.39457 0 1194650 -389.39457 -389.39457 -3.2002931e-05 -2.8881358e-05 -3.7497435e-05 -2.963e-05 -389.39457 0 Loop time of 0.386358 on 1 procs for 611 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 = -389.392872818 -389.39456888 -389.39456888 Force two-norm initial, final = 0.377718 6.8581e-08 Force max component initial, final = 0.341247 4.53616e-08 Final line search alpha, max atom move = 1 4.53616e-08 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31026 | 0.31026 | 0.31026 | 0.0 | 80.30 Neigh | 0.022761 | 0.022761 | 0.022761 | 0.0 | 5.89 Comm | 0.013714 | 0.013714 | 0.013714 | 0.0 | 3.55 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.14 Other | | 0.03898 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 1194650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194650 -389.4086 -389.4086 -223.5085 -247.69647 -90.71671 -332.11231 -389.4086 0 1194700 -389.41089 -389.41089 -9.7315681 -32.868391 -2.2238234 5.8975101 -389.41089 0 1194800 -389.41109 -389.41109 0.022241759 -0.068880232 -0.0059380598 0.14154357 -389.41109 0 1194900 -389.41109 -389.41109 0.72591807 0.62880521 0.76214138 0.78680761 -389.41109 0 1195000 -389.41109 -389.41109 0.0323538 0.15791541 0.16936981 -0.23022382 -389.41109 0 1195100 -389.41109 -389.41109 0.0034389745 0.0043663666 -0.002080737 0.0080312937 -389.41109 0 1195177 -389.41109 -389.41109 -0.0029083401 -0.0030599326 -0.003282354 -0.0023827338 -389.41109 0 Loop time of 0.32641 on 1 procs for 527 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 = -389.408603339 -389.411090039 -389.411090039 Force two-norm initial, final = 0.523543 6.83847e-06 Force max component initial, final = 0.401821 3.96868e-06 Final line search alpha, max atom move = 1 3.96868e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26553 | 0.26553 | 0.26553 | 0.0 | 81.35 Neigh | 0.015245 | 0.015245 | 0.015245 | 0.0 | 4.67 Comm | 0.011625 | 0.011625 | 0.011625 | 0.0 | 3.56 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.13 Other | | 0.0335 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14539 ave 14539 max 14539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14539 Ave neighs/atom = 125.336 Neighbor list builds = 41 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 : 1195177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195177 -389.42747 -389.42747 -217.2559 -231.15281 -87.466979 -333.1479 -389.42747 0 1195200 -389.42948 -389.42948 -13.798758 -55.448364 -13.323688 27.375779 -389.42948 0 1195300 -389.43013 -389.43013 2.2760389 6.4084719 5.6414203 -5.2217755 -389.43013 0 1195400 -389.43013 -389.43013 -1.6382957 -1.4605974 -1.7131475 -1.7411422 -389.43013 0 1195500 -389.43013 -389.43013 -0.08505467 -0.087834457 -0.080626785 -0.086702768 -389.43013 0 1195600 -389.43013 -389.43013 0.028966707 0.028592998 0.030711057 0.027596067 -389.43013 0 1195671 -389.43013 -389.43013 -6.1389261e-05 3.8881663e-05 -0.00058361347 0.00036056402 -389.43013 0 Loop time of 0.316264 on 1 procs for 494 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.427471714 -389.430134324 -389.430134324 Force two-norm initial, final = 0.512764 1.74417e-06 Force max component initial, final = 0.402871 7.05249e-07 Final line search alpha, max atom move = 1 7.05249e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24934 | 0.24934 | 0.24934 | 0.0 | 78.84 Neigh | 0.023276 | 0.023276 | 0.023276 | 0.0 | 7.36 Comm | 0.011613 | 0.011613 | 0.011613 | 0.0 | 3.67 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.13 Other | | 0.03153 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 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 : 1195671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195671 -389.44834 -389.44834 -261.36528 -201.77487 -63.976254 -518.34473 -389.44834 0 1195700 -389.45231 -389.45231 97.450064 60.390859 113.78185 118.17748 -389.45231 0 1195800 -389.45439 -389.45439 0.021357566 0.89031175 0.57878699 -1.405026 -389.45439 0 1195900 -389.45442 -389.45442 0.15556535 -0.09354141 0.44370264 0.11653482 -389.45442 0 1196000 -389.45442 -389.45442 0.41266162 0.58439364 0.10477636 0.54881485 -389.45442 0 1196100 -389.45442 -389.45442 -0.0005814362 0.0081989204 -0.017255207 0.007311978 -389.45442 0 1196200 -389.45442 -389.45442 -1.450484e-05 -1.196026e-05 -7.6509747e-05 4.4955489e-05 -389.45442 0 1196300 -389.45442 -389.45442 -5.1898964e-06 -6.5730364e-06 -4.7142158e-06 -4.2824371e-06 -389.45442 0 1196388 -389.45442 -389.45442 -9.7009776e-09 -3.2915793e-08 -1.4670644e-07 1.505193e-07 -389.45442 0 Loop time of 0.480028 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 = -389.448343472 -389.454417378 -389.454417378 Force two-norm initial, final = 0.686775 2.72233e-10 Force max component initial, final = 0.626493 1.8204e-10 Final line search alpha, max atom move = 1 1.8204e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36993 | 0.36993 | 0.36993 | 0.0 | 77.06 Neigh | 0.044517 | 0.044517 | 0.044517 | 0.0 | 9.27 Comm | 0.017742 | 0.017742 | 0.017742 | 0.0 | 3.70 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.04 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.13 Other | | 0.04699 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14593 ave 14593 max 14593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14593 Ave neighs/atom = 125.802 Neighbor list builds = 136 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 : 1196388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196388 -389.47899 -389.47899 -251.24815 -143.96825 -40.126437 -569.64977 -389.47899 0 1196400 -389.48179 -389.48179 81.69297 98.244032 -208.10003 354.9349 -389.48179 0 1196500 -389.48388 -389.48388 -26.984798 -50.624086 -35.594976 5.2646664 -389.48388 0 1196600 -389.48392 -389.48392 0.20724505 0.27789017 0.44308754 -0.099242556 -389.48392 0 1196700 -389.48392 -389.48392 0.10203794 0.11508024 0.14759447 0.043439106 -389.48392 0 1196800 -389.48392 -389.48392 0.052206479 -0.012483286 0.072511262 0.096591463 -389.48392 0 1196900 -389.48392 -389.48392 -0.00045510999 -0.00041468273 -0.0005303 -0.00042034722 -389.48392 0 1197000 -389.48392 -389.48392 -3.4069086e-05 -8.4700632e-06 -7.9709987e-05 -1.4027207e-05 -389.48392 0 1197065 -389.48392 -389.48392 2.3518209e-06 1.7425545e-06 4.0547603e-06 1.258148e-06 -389.48392 0 Loop time of 0.430119 on 1 procs for 677 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 = -389.478988165 -389.48391784 -389.48391784 Force two-norm initial, final = 0.720925 5.65289e-09 Force max component initial, final = 0.687907 4.89177e-09 Final line search alpha, max atom move = 1 4.89177e-09 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33577 | 0.33577 | 0.33577 | 0.0 | 78.06 Neigh | 0.036556 | 0.036556 | 0.036556 | 0.0 | 8.50 Comm | 0.015517 | 0.015517 | 0.015517 | 0.0 | 3.61 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.13 Other | | 0.04162 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14609 ave 14609 max 14609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14609 Ave neighs/atom = 125.94 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 : 1197065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197065 -389.50609 -389.50609 -170.12299 -82.112558 -20.844406 -407.41199 -389.50609 0 1197100 -389.50789 -389.50789 -33.388475 -39.62444 -42.939838 -17.601146 -389.50789 0 1197200 -389.50814 -389.50814 10.342221 7.2486867 11.732798 12.045179 -389.50814 0 1197300 -389.50815 -389.50815 0.34777103 0.38197149 0.12033189 0.5410097 -389.50815 0 1197400 -389.50815 -389.50815 0.019809732 -0.018703869 -0.029965574 0.10809864 -389.50815 0 1197500 -389.50815 -389.50815 -0.00036048159 0.00063781378 0.00080893144 -0.00252819 -389.50815 0 1197600 -389.50815 -389.50815 4.1165839e-06 -1.7104535e-05 -6.8089132e-06 3.62632e-05 -389.50815 0 1197700 -389.50815 -389.50815 -1.106369e-05 -9.7309242e-06 -1.0501609e-05 -1.2958535e-05 -389.50815 0 1197800 -389.50815 -389.50815 2.4683378e-07 2.4151155e-07 1.7564648e-07 3.2334332e-07 -389.50815 0 1197830 -389.50815 -389.50815 -3.0528421e-08 -4.6779091e-08 -1.9881546e-08 -2.4924626e-08 -389.50815 0 Loop time of 0.569561 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 = -389.506089571 -389.508150495 -389.508150495 Force two-norm initial, final = 0.509963 6.9697e-11 Force max component initial, final = 0.491684 5.64285e-11 Final line search alpha, max atom move = 1 5.64285e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46112 | 0.46112 | 0.46112 | 0.0 | 80.96 Neigh | 0.025096 | 0.025096 | 0.025096 | 0.0 | 4.41 Comm | 0.020003 | 0.020003 | 0.020003 | 0.0 | 3.51 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.03 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.15 Other | | 0.06233 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 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 : 1197830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197830 -389.51953 -389.51953 -114.82839 -65.652292 -32.913539 -245.91933 -389.51953 0 1197900 -389.52017 -389.52017 -3.9482569 -5.2677855 2.6887148 -9.2657001 -389.52017 0 1198000 -389.52019 -389.52019 -2.2834928 -3.1319299 -3.1493998 -0.56914875 -389.52019 0 1198100 -389.5202 -389.5202 -1.1200077 -0.46748743 -0.99586048 -1.8966752 -389.5202 0 1198200 -389.5202 -389.5202 -0.24069479 -0.10409827 -0.40835872 -0.20962738 -389.5202 0 1198300 -389.5202 -389.5202 0.0015569006 -0.0016649686 -0.010684529 0.0170202 -389.5202 0 1198308 -389.5202 -389.5202 -0.00011963821 0.015906641 -0.019543739 0.003278183 -389.5202 0 Loop time of 0.2979 on 1 procs for 478 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 = -389.519528569 -389.520197186 -389.520197186 Force two-norm initial, final = 0.314089 3.08435e-05 Force max component initial, final = 0.296687 2.35718e-05 Final line search alpha, max atom move = 1 2.35718e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23915 | 0.23915 | 0.23915 | 0.0 | 80.28 Neigh | 0.01759 | 0.01759 | 0.01759 | 0.0 | 5.90 Comm | 0.010481 | 0.010481 | 0.010481 | 0.0 | 3.52 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.14 Other | | 0.03015 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 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 : 1198308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198308 -389.51893 -389.51893 -121.22885 -126.56421 -111.84688 -125.27546 -389.51893 0 1198400 -389.51908 -389.51908 -1.2532352 -2.4217528 4.6341757 -5.9721283 -389.51908 0 1198500 -389.51909 -389.51909 0.05625043 0.29501988 -0.097432526 -0.028836069 -389.51909 0 1198600 -389.51909 -389.51909 0.020004463 -0.108104 -0.04053414 0.20865153 -389.51909 0 1198700 -389.51909 -389.51909 -0.00018786971 0.00018573929 -0.00041223823 -0.00033711019 -389.51909 0 1198714 -389.51909 -389.51909 -0.00042554922 -0.00070424947 -0.00046235355 -0.00011004464 -389.51909 0 Loop time of 0.266467 on 1 procs for 406 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 = -389.518934166 -389.519088323 -389.519088323 Force two-norm initial, final = 0.254833 1.30768e-06 Force max component initial, final = 0.152661 8.4935e-07 Final line search alpha, max atom move = 1 8.4935e-07 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21448 | 0.21448 | 0.21448 | 0.0 | 80.49 Neigh | 0.014549 | 0.014549 | 0.014549 | 0.0 | 5.46 Comm | 0.0093846 | 0.0093846 | 0.0093846 | 0.0 | 3.52 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.13 Other | | 0.02764 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 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 : 1198714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198714 -389.50677 -389.50677 -84.633563 -125.60627 -137.05945 8.7650293 -389.50677 0 1198800 -389.5068 -389.5068 0.33581925 0.62402517 0.36301644 0.020416126 -389.5068 0 1198900 -389.5068 -389.5068 0.13727997 0.14058743 0.13808062 0.13317187 -389.5068 0 1199000 -389.5068 -389.5068 -0.00033236857 -0.00068369654 -0.00021769035 -9.5718826e-05 -389.5068 0 1199100 -389.5068 -389.5068 6.7578149e-06 6.7433327e-06 6.7531533e-06 6.7769586e-06 -389.5068 0 1199200 -389.5068 -389.5068 -1.2057498e-10 -4.2308752e-09 7.0143962e-10 3.1677107e-09 -389.5068 0 1199250 -389.5068 -389.5068 -5.8673308e-10 2.4406356e-10 -7.0219918e-10 -1.3020636e-09 -389.5068 0 Loop time of 0.301294 on 1 procs for 536 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 = -389.506769625 -389.506801348 -389.506801348 Force two-norm initial, final = 0.224827 2.21587e-12 Force max component initial, final = 0.165291 1.56992e-12 Final line search alpha, max atom move = 1 1.56992e-12 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25627 | 0.25627 | 0.25627 | 0.0 | 85.06 Neigh | 0.0024579 | 0.0024579 | 0.0024579 | 0.0 | 0.82 Comm | 0.009876 | 0.009876 | 0.009876 | 0.0 | 3.28 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.03 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.14 Other | | 0.0322 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 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 : 1199250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199250 -389.48501 -389.48501 -7.2138781 -62.238818 -107.00885 147.60603 -389.48501 0 1199300 -389.48537 -389.48537 10.661615 8.0768036 13.702364 10.205678 -389.48537 0 1199400 -389.48539 -389.48539 0.055611106 0.77782803 -0.41115699 -0.19983772 -389.48539 0 1199500 -389.48539 -389.48539 0.050679327 0.24297885 -0.087347805 -0.0035930653 -389.48539 0 1199600 -389.48539 -389.48539 -0.070355941 -0.020937741 -0.073120786 -0.1170093 -389.48539 0 1199700 -389.48539 -389.48539 0.00062239261 0.00091057761 0.0014608637 -0.00050426347 -389.48539 0 1199800 -389.48539 -389.48539 3.2795139e-05 -1.7433699e-05 -0.00010791112 0.00022373023 -389.48539 0 1199900 -389.48539 -389.48539 -1.5491343e-06 -1.2822126e-05 -3.6282219e-06 1.1802945e-05 -389.48539 0 1200000 -389.48539 -389.48539 -8.2551029e-06 -8.2115788e-06 -8.4141111e-06 -8.1396189e-06 -389.48539 0 1200046 -389.48539 -389.48539 5.0685236e-08 -9.3923443e-08 2.3732998e-07 8.6491674e-09 -389.48539 0 Loop time of 0.482167 on 1 procs for 796 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 = -389.485005625 -389.485391947 -389.485391947 Force two-norm initial, final = 0.238106 3.16499e-10 Force max component initial, final = 0.177992 2.86237e-10 Final line search alpha, max atom move = 1 2.86237e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40089 | 0.40089 | 0.40089 | 0.0 | 83.14 Neigh | 0.013093 | 0.013093 | 0.013093 | 0.0 | 2.72 Comm | 0.016464 | 0.016464 | 0.016464 | 0.0 | 3.41 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.14 Other | | 0.05091 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14621 ave 14621 max 14621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14621 Ave neighs/atom = 126.043 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 : 1200046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200046 -389.45711 -389.45711 75.072578 30.232789 -64.488094 259.47304 -389.45711 0 1200100 -389.45811 -389.45811 -9.6267427 4.2124079 -27.07467 -6.017966 -389.45811 0 1200200 -389.45816 -389.45816 -0.018402641 -0.067986263 -0.0053325811 0.01811092 -389.45816 0 1200300 -389.45816 -389.45816 -0.112819 -0.050294059 -0.092181422 -0.19598152 -389.45816 0 1200400 -389.45816 -389.45816 -0.05431146 -0.070382403 -0.049842523 -0.042709455 -389.45816 0 1200500 -389.45816 -389.45816 0.0046211803 -0.0050677013 0.035177799 -0.016246557 -389.45816 0 1200600 -389.45816 -389.45816 6.0260078e-06 -2.7323305e-06 1.9275225e-05 1.5351294e-06 -389.45816 0 1200620 -389.45816 -389.45816 1.0434606e-05 1.4079436e-05 6.5267614e-06 1.069762e-05 -389.45816 0 Loop time of 0.349534 on 1 procs for 574 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 = -389.457111643 -389.45815807 -389.45815807 Force two-norm initial, final = 0.335319 3.33251e-08 Force max component initial, final = 0.312897 1.69819e-08 Final line search alpha, max atom move = 1 1.69819e-08 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28794 | 0.28794 | 0.28794 | 0.0 | 82.38 Neigh | 0.012751 | 0.012751 | 0.012751 | 0.0 | 3.65 Comm | 0.012061 | 0.012061 | 0.012061 | 0.0 | 3.45 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.13 Other | | 0.03624 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14613 ave 14613 max 14613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14613 Ave neighs/atom = 125.974 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 : 1200620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200620 -389.4282 -389.4282 159.31579 153.27102 -22.11811 346.79444 -389.4282 0 1200700 -389.43002 -389.43002 -12.985002 -13.090905 1.6629552 -27.527058 -389.43002 0 1200800 -389.43004 -389.43004 3.3406913 2.8497443 4.2261735 2.9461561 -389.43004 0 1200900 -389.43004 -389.43004 0.069701238 -0.016105029 0.089013067 0.13619567 -389.43004 0 1201000 -389.43004 -389.43004 0.031741587 0.032140518 0.039509592 0.02357465 -389.43004 0 1201075 -389.43004 -389.43004 0.0042668329 0.010376934 0.0016885327 0.00073503185 -389.43004 0 Loop time of 0.298676 on 1 procs for 455 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 = -389.428200666 -389.430044774 -389.430044774 Force two-norm initial, final = 0.470523 1.27429e-05 Force max component initial, final = 0.41827 1.2519e-05 Final line search alpha, max atom move = 1 1.2519e-05 Iterations, force evaluations = 455 909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23205 | 0.23205 | 0.23205 | 0.0 | 77.69 Neigh | 0.025121 | 0.025121 | 0.025121 | 0.0 | 8.41 Comm | 0.010907 | 0.010907 | 0.010907 | 0.0 | 3.65 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.02 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.14 Other | | 0.03012 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14568 ave 14568 max 14568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14568 Ave neighs/atom = 125.586 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 : 1201075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201075 -389.4045 -389.4045 242.55713 291.45869 15.530678 420.68202 -389.4045 0 1201100 -389.40674 -389.40674 -71.769719 -111.6451 4.6017587 -108.26581 -389.40674 0 1201200 -389.40723 -389.40723 -1.5972181 -6.6825205 8.0046355 -6.1137693 -389.40723 0 1201300 -389.40723 -389.40723 0.84915765 1.1976273 0.67439521 0.67545047 -389.40723 0 1201400 -389.40723 -389.40723 0.72620916 0.24841219 1.2438747 0.68634063 -389.40723 0 1201500 -389.40723 -389.40723 -0.0088605741 -0.082875799 0.086725838 -0.030431761 -389.40723 0 1201600 -389.40723 -389.40723 0.040608624 0.059932708 0.048222597 0.013670568 -389.40723 0 1201700 -389.40723 -389.40723 0.00010225558 0.00040370799 -0.0017442728 0.0016473316 -389.40723 0 1201800 -389.40723 -389.40723 -2.2226593e-06 -1.8511395e-06 -2.6752622e-06 -2.1415761e-06 -389.40723 0 1201841 -389.40723 -389.40723 9.449945e-10 1.0478027e-08 -8.7138202e-09 1.0707771e-09 -389.40723 0 Loop time of 0.485233 on 1 procs for 766 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 = -389.404495368 -389.407234651 -389.407234651 Force two-norm initial, final = 0.629439 1.51903e-10 Force max component initial, final = 0.507556 3.23793e-11 Final line search alpha, max atom move = 1 3.23793e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38892 | 0.38892 | 0.38892 | 0.0 | 80.15 Neigh | 0.029932 | 0.029932 | 0.029932 | 0.0 | 6.17 Comm | 0.017151 | 0.017151 | 0.017151 | 0.0 | 3.53 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.03 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.13 Other | | 0.0485 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 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 : 1201841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201841 -389.42554 -389.42554 -271.04997 -99.839968 -266.60916 -446.70078 -389.42554 0 1201900 -389.42827 -389.42827 6.4075867 6.7816813 6.5837082 5.8573705 -389.42827 0 1202000 -389.42845 -389.42845 0.21924225 0.52859107 0.34144496 -0.21230927 -389.42845 0 1202100 -389.42845 -389.42845 0.65559701 0.95109836 1.2873613 -0.27166859 -389.42845 0 1202200 -389.42845 -389.42845 0.46387422 0.43089379 0.48030387 0.48042501 -389.42845 0 1202300 -389.42845 -389.42845 -0.054744784 -0.027633737 -0.11581413 -0.02078648 -389.42845 0 1202400 -389.42845 -389.42845 -0.043963311 -0.023610357 -0.058649644 -0.049629932 -389.42845 0 1202500 -389.42845 -389.42845 -0.030689798 -0.059405944 -0.072950598 0.04028715 -389.42845 0 1202600 -389.42845 -389.42845 -0.0047398393 0.00286678 -0.01662487 -0.0004614279 -389.42845 0 1202603 -389.42845 -389.42845 -0.003413833 -0.011733354 -0.0045135518 0.0060054069 -389.42845 0 Loop time of 0.462805 on 1 procs for 762 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 = -389.425541189 -389.428452047 -389.428452047 Force two-norm initial, final = 0.649687 2.69665e-05 Force max component initial, final = 0.539227 1.41537e-05 Final line search alpha, max atom move = 1 1.41537e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37333 | 0.37333 | 0.37333 | 0.0 | 80.67 Neigh | 0.024837 | 0.024837 | 0.024837 | 0.0 | 5.37 Comm | 0.016492 | 0.016492 | 0.016492 | 0.0 | 3.56 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.03 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.14 Other | | 0.04739 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 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 : 1202603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202603 -389.40767 -389.40767 280.24217 360.74873 37.628175 442.34961 -389.40767 0 1202700 -389.41045 -389.41045 1.7881811 0.7776452 2.8697 1.7171982 -389.41045 0 1202800 -389.41052 -389.41052 -0.1265933 -0.011560658 -0.26024351 -0.10797572 -389.41052 0 1202900 -389.41052 -389.41052 -0.11791694 -0.10563878 -0.073146794 -0.17496524 -389.41052 0 1203000 -389.41052 -389.41052 -0.0055018054 -0.0049951553 -0.0039628882 -0.0075473728 -389.41052 0 1203100 -389.41052 -389.41052 8.3605993e-07 -0.00050555828 6.9057731e-05 0.00043900873 -389.41052 0 1203200 -389.41052 -389.41052 3.6965314e-05 3.9929566e-05 3.48283e-05 3.6138076e-05 -389.41052 0 1203217 -389.41052 -389.41052 -1.408615e-05 -2.627367e-05 7.527808e-06 -2.3512588e-05 -389.41052 0 Loop time of 0.40323 on 1 procs for 614 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 = -389.407668628 -389.410516997 -389.410516997 Force two-norm initial, final = 0.700367 4.37348e-08 Force max component initial, final = 0.533681 3.17078e-08 Final line search alpha, max atom move = 1 3.17078e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32269 | 0.32269 | 0.32269 | 0.0 | 80.03 Neigh | 0.023427 | 0.023427 | 0.023427 | 0.0 | 5.81 Comm | 0.014335 | 0.014335 | 0.014335 | 0.0 | 3.56 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.13 Other | | 0.04214 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 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 : 1203217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203217 -389.3982 -389.3982 243.74067 272.00053 19.283353 439.93815 -389.3982 0 1203300 -389.40074 -389.40074 -15.03044 -48.210482 16.608341 -13.489178 -389.40074 0 1203400 -389.40092 -389.40092 -0.024683307 -0.18561972 0.13171278 -0.020142977 -389.40092 0 1203500 -389.40092 -389.40092 -1.5166861 -1.4793336 -1.5868527 -1.4838718 -389.40092 0 1203600 -389.40092 -389.40092 -0.00013527271 5.9317072e-05 -0.00038293262 -8.2202596e-05 -389.40092 0 1203632 -389.40092 -389.40092 -8.7203473e-05 0.00070210422 -0.00077131937 -0.00019239527 -389.40092 0 Loop time of 0.295872 on 1 procs for 415 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.398202676 -389.400918949 -389.400918949 Force two-norm initial, final = 0.632582 2.96665e-06 Force max component initial, final = 0.531071 9.31934e-07 Final line search alpha, max atom move = 1 9.31934e-07 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2272 | 0.2272 | 0.2272 | 0.0 | 76.79 Neigh | 0.027001 | 0.027001 | 0.027001 | 0.0 | 9.13 Comm | 0.010962 | 0.010962 | 0.010962 | 0.0 | 3.71 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.13 Other | | 0.03026 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14524 ave 14524 max 14524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14524 Ave neighs/atom = 125.207 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 : 1203632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203632 -389.39713 -389.39713 277.50136 337.64612 28.231615 466.62634 -389.39713 0 1203700 -389.40002 -389.40002 -3.192003 -3.9267199 -2.7231603 -2.9261288 -389.40002 0 1203800 -389.40017 -389.40017 -4.7262786 -1.3393082 -8.088206 -4.7513215 -389.40017 0 1203900 -389.40017 -389.40017 -0.076739062 -0.70524296 -0.38447004 0.85949582 -389.40017 0 1204000 -389.40017 -389.40017 0.04493018 0.048503976 0.041479419 0.044807145 -389.40017 0 1204100 -389.40017 -389.40017 -5.2025113e-06 -2.2142571e-05 1.6238028e-05 -9.7029904e-06 -389.40017 0 1204200 -389.40017 -389.40017 -2.9004218e-08 3.0766119e-07 -2.993409e-07 -9.5332947e-08 -389.40017 0 1204300 -389.40017 -389.40017 1.4544148e-09 8.3588556e-09 -6.3310113e-09 2.3354e-09 -389.40017 0 1204343 -389.40017 -389.40017 -9.2179119e-09 -1.3782566e-08 1.0878735e-09 -1.4959044e-08 -389.40017 0 Loop time of 0.444418 on 1 procs for 711 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 = -389.397132431 -389.400170204 -389.400170204 Force two-norm initial, final = 0.702614 2.56567e-11 Force max component initial, final = 0.563611 1.80647e-11 Final line search alpha, max atom move = 1 1.80647e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36563 | 0.36563 | 0.36563 | 0.0 | 82.27 Neigh | 0.014625 | 0.014625 | 0.014625 | 0.0 | 3.29 Comm | 0.015553 | 0.015553 | 0.015553 | 0.0 | 3.50 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.03 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.13 Other | | 0.04791 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14479 ave 14479 max 14479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14479 Ave neighs/atom = 124.819 Neighbor list builds = 41 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204343 -389.40405 -389.40405 171.8709 159.96987 17.227841 338.41499 -389.40405 0 1204400 -389.40514 -389.40514 -19.992002 -8.8614612 -14.292244 -36.8223 -389.40514 0 1204500 -389.40526 -389.40526 -1.6427861 -4.0088014 -1.2767626 0.35720578 -389.40526 0 1204600 -389.40526 -389.40526 -1.2747466 -0.2450129 -2.0908215 -1.4884054 -389.40526 0 1204700 -389.40526 -389.40526 -0.34654007 -0.863155 -0.61451867 0.43805346 -389.40526 0 1204800 -389.40526 -389.40526 0.039226314 0.017756802 0.069593735 0.030328405 -389.40526 0 1204900 -389.40526 -389.40526 0.16804027 -0.038891075 0.23432172 0.30869017 -389.40526 0 1204983 -389.40526 -389.40526 -0.044870463 -0.083893259 -0.035623273 -0.015094856 -389.40526 0 Loop time of 0.434728 on 1 procs for 640 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 = -389.404045508 -389.405264683 -389.405264683 Force two-norm initial, final = 0.456368 0.000118234 Force max component initial, final = 0.409023 0.000101432 Final line search alpha, max atom move = 1 0.000101432 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33968 | 0.33968 | 0.33968 | 0.0 | 78.14 Neigh | 0.032842 | 0.032842 | 0.032842 | 0.0 | 7.55 Comm | 0.016022 | 0.016022 | 0.016022 | 0.0 | 3.69 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.13 Other | | 0.0455 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14487 ave 14487 max 14487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14487 Ave neighs/atom = 124.888 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 : 1204983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204983 -389.40732 -389.40732 78.890589 23.083181 5.6053586 207.98323 -389.40732 0 1205000 -389.40756 -389.40756 -32.104722 -14.949643 -12.282113 -69.082409 -389.40756 0 1205100 -389.40771 -389.40771 0.43719817 1.6570732 -0.1148616 -0.23061711 -389.40771 0 1205200 -389.40771 -389.40771 0.86913621 0.29908923 2.1472081 0.16111125 -389.40771 0 1205300 -389.40771 -389.40771 0.45312346 0.014815967 0.41762966 0.92692474 -389.40771 0 1205400 -389.40771 -389.40771 -0.10183468 -0.15243833 -0.058913873 -0.094151819 -389.40771 0 1205500 -389.40771 -389.40771 -0.099930681 -0.044093906 -0.18117919 -0.074518947 -389.40771 0 1205600 -389.40771 -389.40771 -0.01616483 -0.017105859 -0.03829192 0.0069032871 -389.40771 0 1205700 -389.40771 -389.40771 0.00040541978 0.0098082621 0.00088506541 -0.0094770682 -389.40771 0 1205707 -389.40771 -389.40771 -0.00068243683 0.0064878656 -0.00090716001 -0.0076280161 -389.40771 0 Loop time of 0.460285 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 = -389.407324935 -389.407707778 -389.407707778 Force two-norm initial, final = 0.254628 2.60389e-05 Force max component initial, final = 0.251468 9.22126e-06 Final line search alpha, max atom move = 1 9.22126e-06 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37765 | 0.37765 | 0.37765 | 0.0 | 82.05 Neigh | 0.015564 | 0.015564 | 0.015564 | 0.0 | 3.38 Comm | 0.016072 | 0.016072 | 0.016072 | 0.0 | 3.49 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.03 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.15 Other | | 0.05017 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14479 ave 14479 max 14479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14479 Ave neighs/atom = 124.819 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 : 1205707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205707 -389.40577 -389.40577 81.798344 27.260426 12.761171 205.37344 -389.40577 0 1205800 -389.40613 -389.40613 2.3031715 1.3528041 3.5775386 1.9791718 -389.40613 0 1205900 -389.40614 -389.40614 0.64657975 0.89433106 0.66769448 0.37771371 -389.40614 0 1206000 -389.40614 -389.40614 0.19486463 0.23132075 0.10428485 0.24898828 -389.40614 0 1206083 -389.40614 -389.40614 -0.029132547 0.0030566614 -0.065098636 -0.025355665 -389.40614 0 Loop time of 0.250514 on 1 procs for 376 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 = -389.405765906 -389.406140175 -389.406140175 Force two-norm initial, final = 0.252154 9.20011e-05 Force max component initial, final = 0.248356 7.87464e-05 Final line search alpha, max atom move = 1 7.87464e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1952 | 0.1952 | 0.1952 | 0.0 | 77.92 Neigh | 0.020581 | 0.020581 | 0.020581 | 0.0 | 8.22 Comm | 0.0092092 | 0.0092092 | 0.0092092 | 0.0 | 3.68 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.13 Other | | 0.02515 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 1206083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206083 -389.40076 -389.40076 85.403469 13.595573 23.547652 219.06718 -389.40076 0 1206100 -389.401 -389.401 4.0575333 -15.558841 -15.488801 43.220242 -389.401 0 1206200 -389.40118 -389.40118 0.41021466 1.2430492 0.98560469 -0.9980099 -389.40118 0 1206300 -389.40119 -389.40119 0.35509016 0.22610404 -0.069216495 0.90838294 -389.40119 0 1206400 -389.40119 -389.40119 0.10963965 0.019825539 0.087832466 0.22126093 -389.40119 0 1206500 -389.40119 -389.40119 0.012359727 0.012492481 0.013256745 0.011329955 -389.40119 0 1206506 -389.40119 -389.40119 0.023605963 0.028667701 0.014118131 0.028032058 -389.40119 0 Loop time of 0.302257 on 1 procs for 423 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 = -389.400759105 -389.401192626 -389.401192626 Force two-norm initial, final = 0.268068 5.24425e-05 Force max component initial, final = 0.264967 3.46856e-05 Final line search alpha, max atom move = 1 3.46856e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22902 | 0.22902 | 0.22902 | 0.0 | 75.77 Neigh | 0.030905 | 0.030905 | 0.030905 | 0.0 | 10.22 Comm | 0.011499 | 0.011499 | 0.011499 | 0.0 | 3.80 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.04 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.12 Other | | 0.03036 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 77 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 : 1206506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206506 -389.39538 -389.39538 -3.1335533 -177.10847 27.496793 140.21102 -389.39538 0 1206600 -389.39558 -389.39558 -3.8051073 -3.8912288 -2.7967837 -4.7273094 -389.39558 0 1206700 -389.39558 -389.39558 -0.00074876825 0.043696976 -0.017507332 -0.028435949 -389.39558 0 1206800 -389.39558 -389.39558 0.0020532387 0.002043367 0.0018903787 0.0022259703 -389.39558 0 1206900 -389.39558 -389.39558 1.0154461e-06 2.6232531e-05 -4.141383e-05 1.8227637e-05 -389.39558 0 1207000 -389.39558 -389.39558 5.216316e-10 1.811917e-10 -4.7307599e-10 1.8567791e-09 -389.39558 0 1207040 -389.39558 -389.39558 9.9678211e-09 -8.8025304e-09 8.5614376e-08 -4.6908383e-08 -389.39558 0 Loop time of 0.321345 on 1 procs for 534 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 = -389.395377783 -389.395583288 -389.395583288 Force two-norm initial, final = 0.276622 1.21222e-10 Force max component initial, final = 0.214264 1.03576e-10 Final line search alpha, max atom move = 1 1.03576e-10 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26802 | 0.26802 | 0.26802 | 0.0 | 83.41 Neigh | 0.0084393 | 0.0084393 | 0.0084393 | 0.0 | 2.63 Comm | 0.010973 | 0.010973 | 0.010973 | 0.0 | 3.41 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.13 Other | | 0.03342 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 1207040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207040 -389.3935 -389.3935 -71.421555 -269.10432 34.482447 20.357209 -389.3935 0 1207100 -389.39373 -389.39373 -0.12038889 -0.45260487 0.24476869 -0.1533305 -389.39373 0 1207200 -389.39373 -389.39373 -0.0030581789 0.065682085 -0.094398406 0.019541785 -389.39373 0 1207300 -389.39373 -389.39373 0.0054820554 0.0057402264 0.020073079 -0.0093671395 -389.39373 0 1207376 -389.39373 -389.39373 -0.0035146659 -0.0024184451 -0.0054371538 -0.0026883987 -389.39373 0 Loop time of 0.208283 on 1 procs for 336 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.39350426 -389.39373242 -389.39373242 Force two-norm initial, final = 0.331597 8.17285e-06 Force max component initial, final = 0.325574 6.57638e-06 Final line search alpha, max atom move = 1 6.57638e-06 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17355 | 0.17355 | 0.17355 | 0.0 | 83.32 Neigh | 0.0053487 | 0.0053487 | 0.0053487 | 0.0 | 2.57 Comm | 0.0070553 | 0.0070553 | 0.0070553 | 0.0 | 3.39 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.13 Other | | 0.02201 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 1207376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207376 -389.39483 -389.39483 -89.49409 -230.71503 43.253922 -81.021166 -389.39483 0 1207400 -389.39515 -389.39515 1.2043068 -0.11821313 -1.4355856 5.1667191 -389.39515 0 1207500 -389.39517 -389.39517 3.8942538 -0.49970046 6.6198718 5.56259 -389.39517 0 1207600 -389.39517 -389.39517 0.69838044 0.48553106 -0.83792607 2.4475363 -389.39517 0 1207700 -389.39517 -389.39517 0.5841253 -0.5730036 1.4265618 0.89881773 -389.39517 0 1207800 -389.39517 -389.39517 -0.0043536961 -0.0037104049 -0.0030279372 -0.0063227463 -389.39517 0 1207900 -389.39517 -389.39517 0.00039142741 0.00060433282 -0.00076282964 0.0013327791 -389.39517 0 1207909 -389.39517 -389.39517 5.4390126e-05 4.1159326e-05 2.3068923e-05 9.8942129e-05 -389.39517 0 Loop time of 0.330745 on 1 procs for 533 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 = -389.394828898 -389.395173888 -389.395173888 Force two-norm initial, final = 0.303885 4.21195e-07 Force max component initial, final = 0.279097 1.19677e-07 Final line search alpha, max atom move = 1 1.19677e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27481 | 0.27481 | 0.27481 | 0.0 | 83.09 Neigh | 0.0094507 | 0.0094507 | 0.0094507 | 0.0 | 2.86 Comm | 0.01126 | 0.01126 | 0.01126 | 0.0 | 3.40 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.13 Other | | 0.03467 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 1207909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207909 -389.40003 -389.40003 -164.9639 -328.0364 27.699202 -194.55451 -389.40003 0 1208000 -389.40088 -389.40088 -0.65730438 -0.75070377 -1.657515 0.43630563 -389.40088 0 1208100 -389.40088 -389.40088 0.040193715 0.028682177 0.0070849282 0.08481404 -389.40088 0 1208200 -389.40088 -389.40088 -0.0042144715 -0.0009083053 -0.0067038176 -0.0050312917 -389.40088 0 1208244 -389.40088 -389.40088 0.0004678475 0.00044807696 0.00041213919 0.00054332636 -389.40088 0 Loop time of 0.235792 on 1 procs for 335 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 = -389.400025489 -389.400883493 -389.400883493 Force two-norm initial, final = 0.467078 1.11278e-06 Force max component initial, final = 0.396764 6.57068e-07 Final line search alpha, max atom move = 1 6.57068e-07 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1866 | 0.1866 | 0.1866 | 0.0 | 79.14 Neigh | 0.016094 | 0.016094 | 0.016094 | 0.0 | 6.83 Comm | 0.0083902 | 0.0083902 | 0.0083902 | 0.0 | 3.56 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.03 Modify | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.13 Other | | 0.02433 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14513 ave 14513 max 14513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14513 Ave neighs/atom = 125.112 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 : 1208244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208244 -389.41151 -389.41151 -143.56033 -273.45922 43.900832 -201.12261 -389.41151 0 1208300 -389.4123 -389.4123 -2.3869882 -4.823072 -0.86957437 -1.4683181 -389.4123 0 1208400 -389.41234 -389.41234 1.3246023 1.3005729 0.86147734 1.8117568 -389.41234 0 1208500 -389.41234 -389.41234 0.12810713 0.44053078 0.14829143 -0.20450081 -389.41234 0 1208600 -389.41234 -389.41234 -0.41256704 -0.18250746 -1.1329306 0.077736966 -389.41234 0 1208700 -389.41234 -389.41234 -0.33340045 -0.42484477 -0.20365531 -0.37170129 -389.41234 0 1208800 -389.41234 -389.41234 -0.068661975 -0.12254395 -0.01747898 -0.065962993 -389.41234 0 1208900 -389.41234 -389.41234 -0.012539317 -0.060992069 0.024204952 -0.00083083526 -389.41234 0 1209000 -389.41234 -389.41234 -1.1826851e-05 0.0022501689 0.00193432 -0.0042199695 -389.41234 0 1209100 -389.41234 -389.41234 -0.00027113687 -0.00070779702 0.00037481875 -0.00048043235 -389.41234 0 1209145 -389.41234 -389.41234 -2.2234065e-06 -2.7279417e-06 -5.890466e-06 1.9481882e-06 -389.41234 0 Loop time of 0.542972 on 1 procs for 901 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 = -389.411506831 -389.412340621 -389.412340621 Force two-norm initial, final = 0.418644 1.94518e-08 Force max component initial, final = 0.330655 7.11895e-09 Final line search alpha, max atom move = 1 7.11895e-09 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45637 | 0.45637 | 0.45637 | 0.0 | 84.05 Neigh | 0.0095987 | 0.0095987 | 0.0095987 | 0.0 | 1.77 Comm | 0.018368 | 0.018368 | 0.018368 | 0.0 | 3.38 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.03 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.14 Other | | 0.05775 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 31 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 : 1209145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209145 -389.42604 -389.42604 -63.43386 -132.91561 84.309428 -141.69539 -389.42604 0 1209200 -389.42645 -389.42645 4.7710428 4.8953545 4.2673562 5.1504178 -389.42645 0 1209300 -389.42647 -389.42647 1.459813 -0.71877678 2.9790198 2.119196 -389.42647 0 1209400 -389.42647 -389.42647 0.059365111 0.11931973 0.017737819 0.041037786 -389.42647 0 1209500 -389.42647 -389.42647 0.0008999903 0.0033639668 0.0023985376 -0.0030625335 -389.42647 0 1209600 -389.42647 -389.42647 0.00062228939 0.00021068094 0.0014573596 0.00019882761 -389.42647 0 1209700 -389.42647 -389.42647 8.1891312e-07 2.6160559e-06 -7.1816269e-07 5.5884612e-07 -389.42647 0 1209800 -389.42647 -389.42647 1.1251508e-08 6.972399e-08 -8.1919861e-08 4.5950395e-08 -389.42647 0 1209900 -389.42647 -389.42647 4.3676648e-10 1.2460547e-08 1.9693753e-09 -1.3119623e-08 -389.42647 0 1209970 -389.42647 -389.42647 -6.1103695e-10 3.2663657e-10 -8.1926601e-10 -1.3404814e-09 -389.42647 0 Loop time of 0.528524 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 = -389.426041434 -389.426468881 -389.426468881 Force two-norm initial, final = 0.259831 2.93217e-12 Force max component initial, final = 0.171286 1.62051e-12 Final line search alpha, max atom move = 1 1.62051e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43521 | 0.43521 | 0.43521 | 0.0 | 82.34 Neigh | 0.017637 | 0.017637 | 0.017637 | 0.0 | 3.34 Comm | 0.018291 | 0.018291 | 0.018291 | 0.0 | 3.46 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.14 Other | | 0.05651 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209970 -389.43981 -389.43981 16.544233 -13.380656 126.86034 -63.846981 -389.43981 0 1210000 -389.43991 -389.43991 -7.7245957 4.1873088 -22.73476 -4.626336 -389.43991 0 1210100 -389.43992 -389.43992 0.9592175 0.82812641 1.0922715 0.95725461 -389.43992 0 1210200 -389.43992 -389.43992 0.30442317 0.30229255 0.31984661 0.29113035 -389.43992 0 1210295 -389.43992 -389.43992 0.026417609 0.011643679 0.036391506 0.031217641 -389.43992 0 Loop time of 0.216559 on 1 procs for 325 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 = -389.439810407 -389.439918136 -389.439918136 Force two-norm initial, final = 0.173702 9.22986e-05 Force max component initial, final = 0.15333 4.39761e-05 Final line search alpha, max atom move = 1 4.39761e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17741 | 0.17741 | 0.17741 | 0.0 | 81.92 Neigh | 0.0081215 | 0.0081215 | 0.0081215 | 0.0 | 3.75 Comm | 0.007555 | 0.007555 | 0.007555 | 0.0 | 3.49 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.14 Other | | 0.02313 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14525 ave 14525 max 14525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14525 Ave neighs/atom = 125.216 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 : 1210295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210295 -389.45069 -389.45069 79.554076 68.91223 155.95572 13.79428 -389.45069 0 1210300 -389.45071 -389.45071 14.421513 16.757265 16.781755 9.7255182 -389.45071 0 1210400 -389.45071 -389.45071 0.24391288 0.19238516 0.30520043 0.23415304 -389.45071 0 1210500 -389.45071 -389.45071 0.34354318 0.73200974 -0.10110558 0.39972537 -389.45071 0 1210600 -389.45071 -389.45071 0.1061848 0.1375781 0.083275168 0.09770114 -389.45071 0 1210700 -389.45071 -389.45071 0.15862851 0.19369944 0.055339325 0.22684678 -389.45071 0 1210800 -389.45071 -389.45071 0.085161303 0.13468622 0.06378603 0.057011657 -389.45071 0 1210900 -389.45071 -389.45071 0.017451283 0.054077554 -0.024698311 0.022974606 -389.45071 0 1210977 -389.45071 -389.45071 -0.02976824 -0.026753472 -0.044072485 -0.018478762 -389.45071 0 Loop time of 0.436242 on 1 procs for 682 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.450693952 -389.450711413 -389.450711413 Force two-norm initial, final = 0.206768 6.70733e-05 Force max component initial, final = 0.188493 5.32645e-05 Final line search alpha, max atom move = 1 5.32645e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37125 | 0.37125 | 0.37125 | 0.0 | 85.10 Neigh | 0.0014579 | 0.0014579 | 0.0014579 | 0.0 | 0.33 Comm | 0.014517 | 0.014517 | 0.014517 | 0.0 | 3.33 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.14 Other | | 0.04829 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14525 ave 14525 max 14525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14525 Ave neighs/atom = 125.216 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 : 1210977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210977 -389.4577 -389.4577 74.657818 77.919296 134.77471 11.279452 -389.4577 0 1211000 -389.45774 -389.45774 -2.882858 -1.9695989 -2.5886124 -4.0903627 -389.45774 0 1211100 -389.45774 -389.45774 0.19737967 0.21860608 0.21794558 0.15558735 -389.45774 0 1211200 -389.45774 -389.45774 0.0062134835 0.028821479 0.015324879 -0.025505907 -389.45774 0 1211300 -389.45774 -389.45774 -0.0186917 -0.022816321 -0.020607413 -0.012651367 -389.45774 0 1211346 -389.45774 -389.45774 0.0019197812 0.0030498147 0.001614782 0.0010947469 -389.45774 0 Loop time of 0.272997 on 1 procs for 369 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 = -389.457697249 -389.457740672 -389.457740672 Force two-norm initial, final = 0.189323 4.50423e-06 Force max component initial, final = 0.16291 3.6868e-06 Final line search alpha, max atom move = 1 3.6868e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22457 | 0.22457 | 0.22457 | 0.0 | 82.26 Neigh | 0.0082388 | 0.0082388 | 0.0082388 | 0.0 | 3.02 Comm | 0.0094731 | 0.0094731 | 0.0094731 | 0.0 | 3.47 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.14 Other | | 0.03027 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14549 ave 14549 max 14549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14549 Ave neighs/atom = 125.422 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 : 1211346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211346 -389.45928 -389.45928 -4.8185899 9.2117724 56.598708 -80.26625 -389.45928 0 1211400 -389.45935 -389.45935 2.7250848 2.851997 3.1180586 2.2051987 -389.45935 0 1211500 -389.45936 -389.45936 0.014556635 -0.44205137 -0.31392605 0.79964732 -389.45936 0 1211574 -389.45936 -389.45936 0.00060078194 -0.014908356 0.013749485 0.0029612168 -389.45936 0 Loop time of 0.165309 on 1 procs for 228 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.459283783 -389.459355485 -389.459355485 Force two-norm initial, final = 0.120801 2.77722e-05 Force max component initial, final = 0.0970333 1.80214e-05 Final line search alpha, max atom move = 1 1.80214e-05 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13864 | 0.13864 | 0.13864 | 0.0 | 83.87 Neigh | 0.0053792 | 0.0053792 | 0.0053792 | 0.0 | 3.25 Comm | 0.0052011 | 0.0052011 | 0.0052011 | 0.0 | 3.15 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.12 Other | | 0.01586 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 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 : 1211574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211574 -389.45435 -389.45435 -28.093196 0.18309276 30.365591 -114.82827 -389.45435 0 1211600 -389.45449 -389.45449 0.61106681 1.1537585 -9.485906 10.165348 -389.45449 0 1211700 -389.45451 -389.45451 1.7518579 2.6816865 1.3952289 1.1786582 -389.45451 0 1211800 -389.45451 -389.45451 1.6382293 2.4381785 1.0072079 1.4693016 -389.45451 0 1211900 -389.45451 -389.45451 0.80756072 0.13743559 0.64203355 1.643213 -389.45451 0 1212000 -389.45451 -389.45451 -0.90492413 -1.2196971 -0.8045473 -0.690528 -389.45451 0 1212100 -389.45451 -389.45451 -0.070843086 -0.24101638 0.26122148 -0.23273436 -389.45451 0 1212200 -389.45451 -389.45451 -0.013524234 -0.027814527 -0.022520737 0.0097625606 -389.45451 0 1212300 -389.45451 -389.45451 0.00018110829 0.0035335239 -0.0073607234 0.0043705244 -389.45451 0 1212400 -389.45451 -389.45451 -0.00031826956 -0.00063590896 -0.00028289916 -3.600055e-05 -389.45451 0 1212500 -389.45451 -389.45451 -3.8981481e-08 9.0762868e-07 -3.5329195e-07 -6.7128117e-07 -389.45451 0 1212570 -389.45451 -389.45451 -1.01851e-06 -8.9011185e-07 -1.1651212e-06 -1.0002969e-06 -389.45451 0 Loop time of 0.647766 on 1 procs for 996 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.45434597 -389.454510462 -389.454510462 Force two-norm initial, final = 0.147372 2.18378e-09 Force max component initial, final = 0.13881 1.40819e-09 Final line search alpha, max atom move = 1 1.40819e-09 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54384 | 0.54384 | 0.54384 | 0.0 | 83.96 Neigh | 0.011441 | 0.011441 | 0.011441 | 0.0 | 1.77 Comm | 0.021559 | 0.021559 | 0.021559 | 0.0 | 3.33 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.03 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.14 Other | | 0.06982 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14512 ave 14512 max 14512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14512 Ave neighs/atom = 125.103 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 : 1212570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212570 -389.44348 -389.44348 9.0423821 40.984528 38.117724 -51.975106 -389.44348 0 1212600 -389.44376 -389.44376 -0.15540249 -0.076603435 -0.24738594 -0.1422181 -389.44376 0 1212700 -389.44376 -389.44376 0.09680083 0.17923196 -0.10931278 0.22048331 -389.44376 0 1212800 -389.44376 -389.44376 0.21262473 0.25438784 0.21422661 0.16925974 -389.44376 0 1212900 -389.44376 -389.44376 0.0913799 0.14898041 0.052316552 0.072842736 -389.44376 0 1213000 -389.44376 -389.44376 -0.0002367211 -0.0019836666 0.0039909076 -0.0027174043 -389.44376 0 1213080 -389.44376 -389.44376 8.3918546e-06 -6.2559071e-05 0.00033952483 -0.0002517902 -389.44376 0 Loop time of 0.332371 on 1 procs for 510 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.443481239 -389.443756326 -389.443756326 Force two-norm initial, final = 0.107258 5.72674e-07 Force max component initial, final = 0.0628248 4.1039e-07 Final line search alpha, max atom move = 1 4.1039e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27831 | 0.27831 | 0.27831 | 0.0 | 83.74 Neigh | 0.0071278 | 0.0071278 | 0.0071278 | 0.0 | 2.14 Comm | 0.011077 | 0.011077 | 0.011077 | 0.0 | 3.33 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.14 Other | | 0.03531 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14512 ave 14512 max 14512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14512 Ave neighs/atom = 125.103 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213080 -389.42798 -389.42798 67.363908 102.40092 57.220063 42.47074 -389.42798 0 1213100 -389.42859 -389.42859 1.245836 -1.5514968 -9.5349624 14.823967 -389.42859 0 1213200 -389.42862 -389.42862 -0.074588144 0.038144703 -0.057287239 -0.2046219 -389.42862 0 1213300 -389.42862 -389.42862 -0.27218861 -0.33232382 -0.35128115 -0.13296087 -389.42862 0 1213400 -389.42862 -389.42862 -0.21458499 -0.3030013 -0.16011758 -0.18063608 -389.42862 0 1213500 -389.42862 -389.42862 -0.00054361213 0.0055663671 0.013150766 -0.020347969 -389.42862 0 1213536 -389.42862 -389.42862 8.8912682e-05 4.9586177e-05 3.4756555e-05 0.00018239531 -389.42862 0 Loop time of 0.305958 on 1 procs for 456 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 = -389.427975535 -389.428619241 -389.428619241 Force two-norm initial, final = 0.169839 4.93727e-07 Force max component initial, final = 0.12378 2.20492e-07 Final line search alpha, max atom move = 1 2.20492e-07 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24825 | 0.24825 | 0.24825 | 0.0 | 81.14 Neigh | 0.014332 | 0.014332 | 0.014332 | 0.0 | 4.68 Comm | 0.010658 | 0.010658 | 0.010658 | 0.0 | 3.48 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.13 Other | | 0.03222 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 1213536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213536 -389.4108 -389.4108 128.7969 180.10961 80.660829 125.62026 -389.4108 0 1213600 -389.41189 -389.41189 -8.4066788 -6.2203436 -18.408116 -0.59157638 -389.41189 0 1213700 -389.41192 -389.41192 -0.26617007 -0.40763141 -8.3020821e-05 -0.39079576 -389.41192 0 1213800 -389.41192 -389.41192 0.14742948 0.15086135 0.1494827 0.14194439 -389.41192 0 1213900 -389.41192 -389.41192 -0.0057195923 -0.0073598373 -0.0011178665 -0.008681073 -389.41192 0 1213969 -389.41192 -389.41192 0.00020067331 0.00034888426 0.00089339988 -0.00064026423 -389.41192 0 Loop time of 0.274517 on 1 procs for 433 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 = -389.410795655 -389.411916353 -389.411916353 Force two-norm initial, final = 0.299243 4.80692e-06 Force max component initial, final = 0.217745 1.25317e-06 Final line search alpha, max atom move = 1 1.25317e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2252 | 0.2252 | 0.2252 | 0.0 | 82.03 Neigh | 0.010787 | 0.010787 | 0.010787 | 0.0 | 3.93 Comm | 0.0094233 | 0.0094233 | 0.0094233 | 0.0 | 3.43 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.13 Other | | 0.02868 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 1213969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213969 -389.39523 -389.39523 165.37189 227.41842 90.95799 177.73928 -389.39523 0 1214000 -389.39652 -389.39652 1.7510424 -7.0940937 12.759406 -0.41218514 -389.39652 0 1214100 -389.39661 -389.39661 -0.21024043 -0.1673181 -0.67316432 0.20976111 -389.39661 0 1214200 -389.39662 -389.39662 -0.061912794 -0.10249392 0.01190036 -0.095144824 -389.39662 0 1214300 -389.39662 -389.39662 -0.30672084 -0.19532145 -0.52127863 -0.20356244 -389.39662 0 1214400 -389.39662 -389.39662 -0.089971419 -0.075733305 -0.097517333 -0.096663618 -389.39662 0 1214465 -389.39662 -389.39662 -3.0069172e-05 -6.5094075e-05 0.00096415619 -0.00098926963 -389.39662 0 Loop time of 0.313948 on 1 procs for 496 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 = -389.395227244 -389.396615611 -389.396615611 Force two-norm initial, final = 0.381027 2.15978e-06 Force max component initial, final = 0.27501 1.19641e-06 Final line search alpha, max atom move = 1 1.19641e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25924 | 0.25924 | 0.25924 | 0.0 | 82.57 Neigh | 0.01028 | 0.01028 | 0.01028 | 0.0 | 3.27 Comm | 0.010702 | 0.010702 | 0.010702 | 0.0 | 3.41 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.14 Other | | 0.03322 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 32 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 : 1214465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214465 -389.38095 -389.38095 107.06502 118.95022 49.142116 153.10272 -389.38095 0 1214500 -389.38183 -389.38183 3.4017479 -5.5040942 13.432676 2.2766619 -389.38183 0 1214600 -389.38188 -389.38188 -0.56438737 -0.68448498 -0.40820588 -0.60047123 -389.38188 0 1214700 -389.38188 -389.38188 -0.23492147 -0.32412348 -0.18194218 -0.19869875 -389.38188 0 1214800 -389.38188 -389.38188 -0.20268232 -0.23711681 -0.15287289 -0.21805726 -389.38188 0 1214900 -389.38188 -389.38188 -0.052500846 -0.14060157 0.096535334 -0.1134363 -389.38188 0 1215000 -389.38188 -389.38188 -0.00061816025 7.4962765e-05 -0.0011164012 -0.0008130423 -389.38188 0 1215049 -389.38188 -389.38188 0.00025743458 0.00023066498 0.0009386344 -0.00039699563 -389.38188 0 Loop time of 0.373009 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 = -389.380945748 -389.381884814 -389.381884814 Force two-norm initial, final = 0.257956 2.79364e-06 Force max component initial, final = 0.1852 1.13572e-06 Final line search alpha, max atom move = 1 1.13572e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31246 | 0.31246 | 0.31246 | 0.0 | 83.77 Neigh | 0.0069919 | 0.0069919 | 0.0069919 | 0.0 | 1.87 Comm | 0.012546 | 0.012546 | 0.012546 | 0.0 | 3.36 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.14 Other | | 0.0404 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 1215049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215049 -389.36361 -389.36361 75.324306 60.659907 23.179031 142.13398 -389.36361 0 1215100 -389.36431 -389.36431 6.8013981 7.3954131 6.4786483 6.5301329 -389.36431 0 1215200 -389.36434 -389.36434 -0.43447335 -0.11232873 -0.88168231 -0.30940902 -389.36434 0 1215300 -389.36434 -389.36434 -0.75438354 -0.92294784 -1.3564867 0.016283891 -389.36434 0 1215400 -389.36434 -389.36434 -0.17964095 -0.22136028 -0.13900044 -0.17856213 -389.36434 0 1215500 -389.36434 -389.36434 -0.32786987 -0.23459948 -0.36202731 -0.38698282 -389.36434 0 1215600 -389.36434 -389.36434 -0.095918979 -0.054960297 -0.11067785 -0.12211879 -389.36434 0 1215700 -389.36434 -389.36434 -0.041420122 -0.043755299 -0.036334633 -0.044170433 -389.36434 0 1215799 -389.36434 -389.36434 0.016858189 0.01242111 0.018141784 0.020011673 -389.36434 0 Loop time of 0.499043 on 1 procs for 750 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 = -389.363608603 -389.364340537 -389.364340537 Force two-norm initial, final = 0.204607 3.71829e-05 Force max component initial, final = 0.171967 2.42105e-05 Final line search alpha, max atom move = 1 2.42105e-05 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41705 | 0.41705 | 0.41705 | 0.0 | 83.57 Neigh | 0.0099328 | 0.0099328 | 0.0099328 | 0.0 | 1.99 Comm | 0.01684 | 0.01684 | 0.01684 | 0.0 | 3.37 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.14 Other | | 0.05438 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 1215799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215799 -389.34446 -389.34446 80.175326 94.597636 -1.6098506 147.53819 -389.34446 0 1215800 -389.34448 -389.34448 -50.508581 -43.367678 -99.769996 -8.3880696 -389.34448 0 1215900 -389.34515 -389.34515 10.871874 16.630814 13.536178 2.4486285 -389.34515 0 1216000 -389.34517 -389.34517 0.31434468 0.37028705 0.38780486 0.18494212 -389.34517 0 1216100 -389.34517 -389.34517 0.15315063 0.22791103 0.10485086 0.12669 -389.34517 0 1216200 -389.34517 -389.34517 -0.0054668755 -0.00016790285 -0.0099499369 -0.0062827867 -389.34517 0 1216300 -389.34517 -389.34517 -0.00048736566 6.5496783e-05 0.00035088692 -0.0018784807 -389.34517 0 1216400 -389.34517 -389.34517 -1.2503336e-06 -4.4261326e-05 1.3215228e-06 3.9188802e-05 -389.34517 0 1216500 -389.34517 -389.34517 8.4364747e-07 8.6162547e-07 1.3483761e-06 3.2094081e-07 -389.34517 0 1216600 -389.34517 -389.34517 -4.6248168e-08 -2.7813758e-08 -5.9983196e-08 -5.0947549e-08 -389.34517 0 1216617 -389.34517 -389.34517 2.6027945e-09 -4.1453492e-09 3.6181862e-08 -2.4228129e-08 -389.34517 0 Loop time of 0.511637 on 1 procs for 818 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.344461901 -389.345166286 -389.345166286 Force two-norm initial, final = 0.22431 5.65035e-11 Force max component initial, final = 0.178535 4.3797e-11 Final line search alpha, max atom move = 1 4.3797e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42734 | 0.42734 | 0.42734 | 0.0 | 83.53 Neigh | 0.012096 | 0.012096 | 0.012096 | 0.0 | 2.36 Comm | 0.017261 | 0.017261 | 0.017261 | 0.0 | 3.37 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.03 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.13 Other | | 0.05411 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 1216617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216617 -389.32721 -389.32721 79.510199 150.76543 -55.364005 143.12917 -389.32721 0 1216700 -389.32783 -389.32783 14.942919 23.955318 17.302538 3.5709006 -389.32783 0 1216800 -389.32786 -389.32786 0.072931391 0.1459193 0.053565135 0.019309736 -389.32786 0 1216900 -389.32786 -389.32786 0.10024093 0.033968689 0.15653046 0.11022365 -389.32786 0 1216971 -389.32786 -389.32786 -0.0035811354 -0.0027082275 -0.0034387187 -0.0045964599 -389.32786 0 Loop time of 0.231713 on 1 procs for 354 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 = -389.327214283 -389.327857138 -389.327857138 Force two-norm initial, final = 0.268085 8.2714e-06 Force max component initial, final = 0.182475 5.56289e-06 Final line search alpha, max atom move = 1 5.56289e-06 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18525 | 0.18525 | 0.18525 | 0.0 | 79.95 Neigh | 0.014364 | 0.014364 | 0.014364 | 0.0 | 6.20 Comm | 0.0081925 | 0.0081925 | 0.0081925 | 0.0 | 3.54 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.13 Other | | 0.02356 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 1216971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216971 -389.31605 -389.31605 106.70085 245.96573 -83.300735 157.43756 -389.31605 0 1217000 -389.31662 -389.31662 -0.41251043 4.6763401 -5.1395043 -0.77436713 -389.31662 0 1217100 -389.31678 -389.31678 3.1857818 -0.92925482 5.3113504 5.1752499 -389.31678 0 1217200 -389.31678 -389.31678 1.2748505 2.5925794 1.0855864 0.14638568 -389.31678 0 1217300 -389.31678 -389.31678 0.61617933 0.0035521873 0.77916407 1.0658217 -389.31678 0 1217400 -389.31679 -389.31679 0.17498849 0.18847278 0.17363672 0.16285597 -389.31679 0 1217500 -389.31679 -389.31679 0.088166015 0.094887183 0.074254429 0.095356432 -389.31679 0 1217600 -389.31679 -389.31679 0.016189509 0.025458901 -0.0013069194 0.024416547 -389.31679 0 1217700 -389.31679 -389.31679 0.035918576 0.037032183 0.036282135 0.03444141 -389.31679 0 1217800 -389.31679 -389.31679 -0.00095369576 -0.0023067921 0.00077046086 -0.001324756 -389.31679 0 1217900 -389.31679 -389.31679 -0.0018217239 -0.0019783841 -0.0020896632 -0.0013971244 -389.31679 0 1218000 -389.31679 -389.31679 -1.6645046e-06 -9.1054574e-05 9.1710402e-05 -5.6493417e-06 -389.31679 0 1218100 -389.31679 -389.31679 -1.6958374e-08 1.4619534e-07 -2.3587908e-07 3.8808623e-08 -389.31679 0 1218136 -389.31679 -389.31679 -8.987684e-10 5.046618e-10 -4.1263295e-09 9.2536252e-10 -389.31679 0 Loop time of 0.685908 on 1 procs for 1165 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 = -389.31605415 -389.316785212 -389.316785212 Force two-norm initial, final = 0.372246 1.53224e-11 Force max component initial, final = 0.297763 4.99835e-12 Final line search alpha, max atom move = 1 4.99835e-12 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5799 | 0.5799 | 0.5799 | 0.0 | 84.54 Neigh | 0.010474 | 0.010474 | 0.010474 | 0.0 | 1.53 Comm | 0.02275 | 0.02275 | 0.02275 | 0.0 | 3.32 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.03 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.14 Other | | 0.07159 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 1218136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218136 -389.3134 -389.3134 99.740244 221.49323 -75.967571 153.69508 -389.3134 0 1218200 -389.31395 -389.31395 -0.57963717 -0.85033678 0.38768423 -1.276259 -389.31395 0 1218300 -389.31399 -389.31399 -0.53114125 -0.0937522 -0.78723478 -0.71243677 -389.31399 0 1218400 -389.31399 -389.31399 -0.6265699 -0.60354024 -1.3269933 0.050823803 -389.31399 0 1218500 -389.31399 -389.31399 -4.3914966 -4.1730759 -4.5297907 -4.4716231 -389.31399 0 1218600 -389.31399 -389.31399 0.025329028 0.024220542 0.026292424 0.025474116 -389.31399 0 1218700 -389.31399 -389.31399 -0.00012046556 -9.1532037e-05 -0.00015353473 -0.0001163299 -389.31399 0 1218780 -389.31399 -389.31399 1.35226e-05 -8.1670919e-06 4.2415766e-05 6.3191262e-06 -389.31399 0 Loop time of 0.392428 on 1 procs for 644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.313401287 -389.313992864 -389.313992864 Force two-norm initial, final = 0.341973 5.51877e-08 Force max component initial, final = 0.268216 5.1394e-08 Final line search alpha, max atom move = 1 5.1394e-08 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32869 | 0.32869 | 0.32869 | 0.0 | 83.76 Neigh | 0.0078812 | 0.0078812 | 0.0078812 | 0.0 | 2.01 Comm | 0.013364 | 0.013364 | 0.013364 | 0.0 | 3.41 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.13 Other | | 0.04187 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 1218780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218780 -389.31427 -389.31427 25.533443 13.206637 -49.577425 112.97112 -389.31427 0 1218800 -389.31439 -389.31439 -8.4285498 -8.232328 -9.5916075 -7.4617138 -389.31439 0 1218900 -389.31451 -389.31451 -0.18582483 1.7197774 -0.053444903 -2.2238069 -389.31451 0 1219000 -389.31451 -389.31451 -0.42747435 -0.47334214 -0.17902382 -0.63005709 -389.31451 0 1219100 -389.31451 -389.31451 0.00053744824 -0.00072161447 0.0010382615 0.0012956977 -389.31451 0 1219200 -389.31451 -389.31451 0.00046739363 -6.0448498e-05 0.0016807228 -0.00021809341 -389.31451 0 1219279 -389.31451 -389.31451 -7.7182398e-05 -7.7526969e-05 -8.210066e-05 -7.1919564e-05 -389.31451 0 Loop time of 0.309609 on 1 procs for 499 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 = -389.31426802 -389.314507999 -389.314507999 Force two-norm initial, final = 0.151259 1.62485e-07 Force max component initial, final = 0.136842 9.94825e-08 Final line search alpha, max atom move = 1 9.94825e-08 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24418 | 0.24418 | 0.24418 | 0.0 | 78.87 Neigh | 0.023238 | 0.023238 | 0.023238 | 0.0 | 7.51 Comm | 0.011132 | 0.011132 | 0.011132 | 0.0 | 3.60 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.14 Other | | 0.03054 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1219279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219279 -389.31508 -389.31508 50.312329 22.726755 -12.289388 140.49962 -389.31508 0 1219300 -389.31525 -389.31525 -17.894841 -26.881627 -4.6622597 -22.140635 -389.31525 0 1219400 -389.31543 -389.31543 -9.2171843 -3.5002472 -1.672686 -22.47862 -389.31543 0 1219500 -389.31545 -389.31545 -0.78911675 -0.33844017 -1.1358986 -0.89301144 -389.31545 0 1219600 -389.31545 -389.31545 -0.43199065 -0.082141196 -0.77941343 -0.43441733 -389.31545 0 1219700 -389.31545 -389.31545 -0.38242542 -0.34437042 -0.39678207 -0.40612377 -389.31545 0 1219794 -389.31545 -389.31545 -0.013080171 -0.023243014 -0.010576836 -0.0054206632 -389.31545 0 Loop time of 0.382448 on 1 procs for 515 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 = -389.31508291 -389.315447978 -389.315447978 Force two-norm initial, final = 0.173883 3.17462e-05 Force max component initial, final = 0.170217 2.81696e-05 Final line search alpha, max atom move = 1 2.81696e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28657 | 0.28657 | 0.28657 | 0.0 | 74.93 Neigh | 0.041781 | 0.041781 | 0.041781 | 0.0 | 10.92 Comm | 0.014645 | 0.014645 | 0.014645 | 0.0 | 3.83 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.03 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.13 Other | | 0.03885 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 Neighbor list builds = 112 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 : 1219794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219794 -389.31671 -389.31671 73.123557 51.62187 27.014099 140.7347 -389.31671 0 1219800 -389.3168 -389.3168 -42.311881 -50.75005 -61.463132 -14.722462 -389.3168 0 1219900 -389.31698 -389.31698 -47.466073 -59.158744 -40.506432 -42.733044 -389.31698 0 1220000 -389.317 -389.317 3.6052748 4.0742114 4.8832786 1.8583345 -389.317 0 1220100 -389.317 -389.317 0.099961986 0.12418054 0.10779148 0.06791394 -389.317 0 1220200 -389.317 -389.317 -0.1092771 -0.32525812 -0.28335279 0.28077961 -389.317 0 1220300 -389.317 -389.317 -0.020238368 -0.060294274 -0.041792063 0.041371233 -389.317 0 1220400 -389.317 -389.317 -0.020694109 -0.015407035 -0.01327143 -0.033403862 -389.317 0 1220489 -389.317 -389.317 0.0051064103 0.011497841 0.01081395 -0.0069925599 -389.317 0 Loop time of 0.461717 on 1 procs for 695 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 = -389.316707617 -389.316999894 -389.316999894 Force two-norm initial, final = 0.185254 2.24096e-05 Force max component initial, final = 0.170546 1.39377e-05 Final line search alpha, max atom move = 1 1.39377e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37143 | 0.37143 | 0.37143 | 0.0 | 80.44 Neigh | 0.023489 | 0.023489 | 0.023489 | 0.0 | 5.09 Comm | 0.016467 | 0.016467 | 0.016467 | 0.0 | 3.57 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.13 Other | | 0.0496 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14410 ave 14410 max 14410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14410 Ave neighs/atom = 124.224 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 : 1220489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220489 -389.31913 -389.31913 4.2443564 -46.91906 52.397056 7.2550726 -389.31913 0 1220500 -389.31916 -389.31916 -0.29614023 -0.15732289 0.089383642 -0.82048143 -389.31916 0 1220600 -389.31916 -389.31916 -0.19419256 -0.13680293 -0.19354114 -0.25223361 -389.31916 0 1220700 -389.31916 -389.31916 -0.0712858 -0.077279104 -0.053065623 -0.083512672 -389.31916 0 1220800 -389.31916 -389.31916 -0.081865303 -0.13088595 -0.095293301 -0.01941666 -389.31916 0 1220900 -389.31916 -389.31916 -0.00032759243 -0.0039922863 0.0013014545 0.0017080546 -389.31916 0 1220904 -389.31916 -389.31916 -0.0020191335 0.0016736954 -0.0010504407 -0.0066806552 -389.31916 0 Loop time of 0.259822 on 1 procs for 415 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 = -389.319134991 -389.319158052 -389.319158052 Force two-norm initial, final = 0.0867338 1.18134e-05 Force max component initial, final = 0.0635115 8.09771e-06 Final line search alpha, max atom move = 1 8.09771e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22222 | 0.22222 | 0.22222 | 0.0 | 85.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085297 | 0.0085297 | 0.0085297 | 0.0 | 3.28 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.03 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.15 Other | | 0.0286 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 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 : 1220904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220904 -389.32569 -389.32569 -127.93773 -248.05604 46.231426 -181.98858 -389.32569 0 1221000 -389.32641 -389.32641 15.492713 17.128063 -1.2391392 30.589215 -389.32641 0 1221100 -389.32643 -389.32643 -0.24718016 -0.31844701 -0.18839344 -0.23470004 -389.32643 0 1221200 -389.32643 -389.32643 0.03693454 0.045135233 0.038604944 0.027063443 -389.32643 0 1221274 -389.32643 -389.32643 -0.00040599446 -0.00029967102 -0.00035330676 -0.0005650056 -389.32643 0 Loop time of 0.23857 on 1 procs for 370 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 = -389.325687979 -389.326425935 -389.326425935 Force two-norm initial, final = 0.380404 9.13896e-07 Force max component initial, final = 0.300672 6.84872e-07 Final line search alpha, max atom move = 1 6.84872e-07 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18914 | 0.18914 | 0.18914 | 0.0 | 79.28 Neigh | 0.016272 | 0.016272 | 0.016272 | 0.0 | 6.82 Comm | 0.008615 | 0.008615 | 0.008615 | 0.0 | 3.61 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.12 Other | | 0.0242 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 51 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 : 1221274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221274 -389.33946 -389.33946 -157.09978 -225.30828 11.005097 -256.99615 -389.33946 0 1221300 -389.3405 -389.3405 -8.9550336 4.1242145 -7.8239613 -23.165354 -389.3405 0 1221400 -389.34076 -389.34076 5.5335929 5.9075666 6.2345429 4.4586694 -389.34076 0 1221500 -389.34077 -389.34077 1.8761316 2.5946948 2.1044884 0.92921155 -389.34077 0 1221600 -389.34077 -389.34077 1.4586665 1.166274 2.1475878 1.0621377 -389.34077 0 1221700 -389.34077 -389.34077 -0.42332495 -0.065530366 -0.72958748 -0.47485702 -389.34077 0 1221800 -389.34077 -389.34077 -0.098473442 -0.12024766 -0.080591762 -0.0945809 -389.34077 0 1221900 -389.34077 -389.34077 -0.34784383 -0.38446453 -0.60261222 -0.05645473 -389.34077 0 1222000 -389.34077 -389.34077 0.047238433 0.14528516 0.041107313 -0.04467717 -389.34077 0 1222100 -389.34077 -389.34077 -6.3576702e-05 1.2687901e-05 -6.2014734e-05 -0.00014140327 -389.34077 0 1222138 -389.34077 -389.34077 0.0005936672 0.0014824889 0.00030444214 -5.9293952e-06 -389.34077 0 Loop time of 0.543528 on 1 procs for 864 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.339463367 -389.340770366 -389.340770366 Force two-norm initial, final = 0.419537 1.86326e-06 Force max component initial, final = 0.311408 1.79585e-06 Final line search alpha, max atom move = 1 1.79585e-06 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44113 | 0.44113 | 0.44113 | 0.0 | 81.16 Neigh | 0.025888 | 0.025888 | 0.025888 | 0.0 | 4.76 Comm | 0.019166 | 0.019166 | 0.019166 | 0.0 | 3.53 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.13 Other | | 0.05648 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 1222138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222138 -389.35723 -389.35723 -153.89575 -149.21084 -28.855137 -283.62126 -389.35723 0 1222200 -389.3587 -389.3587 20.445214 4.1536267 37.679158 19.502858 -389.3587 0 1222300 -389.3588 -389.3588 -10.096433 -15.074735 -7.0146032 -8.1999618 -389.3588 0 1222400 -389.3588 -389.3588 0.071058658 0.040262279 0.14448183 0.028431861 -389.3588 0 1222500 -389.3588 -389.3588 -4.0921303e-05 -0.0033322918 0.0026942618 0.00051526615 -389.3588 0 1222600 -389.3588 -389.3588 -0.00047984591 -0.00049766341 -0.00045701029 -0.00048486401 -389.3588 0 1222700 -389.3588 -389.3588 -8.4432584e-08 -2.7118995e-08 -1.404339e-07 -8.5744862e-08 -389.3588 0 1222771 -389.3588 -389.3588 -9.1923957e-10 -8.9718326e-10 1.2564156e-09 -3.1169511e-09 -389.3588 0 Loop time of 0.402803 on 1 procs for 633 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 = -389.357227168 -389.35880178 -389.35880178 Force two-norm initial, final = 0.396605 9.23436e-12 Force max component initial, final = 0.34353 3.77621e-12 Final line search alpha, max atom move = 1 3.77621e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32026 | 0.32026 | 0.32026 | 0.0 | 79.51 Neigh | 0.026354 | 0.026354 | 0.026354 | 0.0 | 6.54 Comm | 0.014431 | 0.014431 | 0.014431 | 0.0 | 3.58 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.13 Other | | 0.04114 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 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 : 1222771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222771 -389.37514 -389.37514 -139.31453 -93.136354 -38.789534 -286.01771 -389.37514 0 1222800 -389.37643 -389.37643 7.3839687 11.35513 9.634273 1.1625033 -389.37643 0 1222900 -389.37675 -389.37675 -1.2569362 -0.76899163 1.1960764 -4.1978935 -389.37675 0 1223000 -389.37675 -389.37675 -0.74132699 -0.40898394 -0.69606324 -1.1189338 -389.37675 0 1223100 -389.37675 -389.37675 -0.41346367 -0.5803361 -0.11125933 -0.54879557 -389.37675 0 1223200 -389.37675 -389.37675 -0.02442888 -0.02092443 -0.044669258 -0.0076929528 -389.37675 0 1223281 -389.37675 -389.37675 0.0035953106 0.0036677831 0.0035859026 0.003532246 -389.37675 0 Loop time of 0.338701 on 1 procs for 510 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 = -389.375142267 -389.376748715 -389.376748715 Force two-norm initial, final = 0.37535 8.77098e-06 Force max component initial, final = 0.346292 4.43858e-06 Final line search alpha, max atom move = 1 4.43858e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25967 | 0.25967 | 0.25967 | 0.0 | 76.67 Neigh | 0.032184 | 0.032184 | 0.032184 | 0.0 | 9.50 Comm | 0.012684 | 0.012684 | 0.012684 | 0.0 | 3.74 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.13 Other | | 0.03365 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 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 : 1223281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223281 -389.39053 -389.39053 -135.12135 -80.769006 -39.258526 -285.33652 -389.39053 0 1223300 -389.39173 -389.39173 -23.189284 -21.867471 -37.612684 -10.087698 -389.39173 0 1223400 -389.39218 -389.39218 -1.6407244 -0.96563197 -1.0579171 -2.8986241 -389.39218 0 1223500 -389.39219 -389.39219 -1.5332258 -1.7553164 -0.40473059 -2.4396303 -389.39219 0 1223600 -389.39219 -389.39219 0.10311552 0.10153078 0.10133465 0.10648111 -389.39219 0 1223700 -389.39219 -389.39219 6.0553912e-06 9.6088916e-05 -0.00019672456 0.00011880182 -389.39219 0 1223800 -389.39219 -389.39219 -5.2413519e-07 -4.3180508e-07 1.702799e-07 -1.3108804e-06 -389.39219 0 1223864 -389.39219 -389.39219 -1.8042065e-09 -6.3877621e-09 -1.2313363e-09 2.2064788e-09 -389.39219 0 Loop time of 0.385616 on 1 procs for 583 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 = -389.390532831 -389.392186575 -389.392186575 Force two-norm initial, final = 0.371399 9.46167e-12 Force max component initial, final = 0.34534 7.7275e-12 Final line search alpha, max atom move = 1 7.7275e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30338 | 0.30338 | 0.30338 | 0.0 | 78.67 Neigh | 0.027854 | 0.027854 | 0.027854 | 0.0 | 7.22 Comm | 0.014087 | 0.014087 | 0.014087 | 0.0 | 3.65 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.03 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.12 Other | | 0.03972 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 1223864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223864 -389.40473 -389.40473 -214.7217 -221.94102 -86.641048 -335.58303 -389.40473 0 1223900 -389.40686 -389.40686 -2.9419805 4.8612647 9.0981143 -22.785321 -389.40686 0 1224000 -389.40715 -389.40715 -0.5442672 0.42035169 -0.50657038 -1.5465829 -389.40715 0 1224100 -389.40715 -389.40715 -0.10569792 -0.015390727 -0.4685027 0.16679966 -389.40715 0 1224200 -389.40715 -389.40715 -0.067007659 -0.003836895 -0.053574791 -0.14361129 -389.40715 0 1224300 -389.40715 -389.40715 -0.0016966168 -0.033257976 0.0027747286 0.025393397 -389.40715 0 1224400 -389.40715 -389.40715 1.233012e-05 -6.1816581e-05 0.00015624704 -5.7440097e-05 -389.40715 0 1224500 -389.40715 -389.40715 1.0071169e-06 -1.5993798e-06 1.5126696e-06 3.1080607e-06 -389.40715 0 1224600 -389.40715 -389.40715 3.7039357e-07 7.0680938e-07 1.5686798e-07 2.4750336e-07 -389.40715 0 1224627 -389.40715 -389.40715 -1.5427705e-07 -1.7749154e-07 -1.1567657e-07 -1.6966305e-07 -389.40715 0 Loop time of 0.542106 on 1 procs for 763 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 = -389.404733269 -389.407152824 -389.407152824 Force two-norm initial, final = 0.508927 3.32093e-10 Force max component initial, final = 0.406011 2.14649e-10 Final line search alpha, max atom move = 1 2.14649e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43682 | 0.43682 | 0.43682 | 0.0 | 80.58 Neigh | 0.02499 | 0.02499 | 0.02499 | 0.0 | 4.61 Comm | 0.01946 | 0.01946 | 0.01946 | 0.0 | 3.59 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.13 Other | | 0.05997 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14463 ave 14463 max 14463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14463 Ave neighs/atom = 124.681 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 : 1224627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224627 -389.42177 -389.42177 -236.62025 -246.50166 -95.328673 -368.03043 -389.42177 0 1224700 -389.42466 -389.42466 10.886999 22.318879 3.6049911 6.7371267 -389.42466 0 1224800 -389.42492 -389.42492 -0.57290211 -0.61256829 -0.54059011 -0.56554793 -389.42492 0 1224900 -389.42492 -389.42492 0.057391564 0.10003433 0.086490166 -0.014349807 -389.42492 0 1224985 -389.42492 -389.42492 -0.0067609126 0.036503465 -0.020878128 -0.035908075 -389.42492 0 Loop time of 0.269687 on 1 procs for 358 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 = -389.421770604 -389.424920408 -389.424920408 Force two-norm initial, final = 0.559681 6.72408e-05 Force max component initial, final = 0.445057 4.41187e-05 Final line search alpha, max atom move = 1 4.41187e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21064 | 0.21064 | 0.21064 | 0.0 | 78.11 Neigh | 0.019253 | 0.019253 | 0.019253 | 0.0 | 7.14 Comm | 0.0099804 | 0.0099804 | 0.0099804 | 0.0 | 3.70 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.14 Other | | 0.02938 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14507 ave 14507 max 14507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14507 Ave neighs/atom = 125.06 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 : 1224985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224985 -389.44327 -389.44327 -293.52128 -224.09684 -71.939759 -584.52725 -389.44327 0 1225000 -389.4466 -389.4466 -86.782992 -57.155677 -78.788893 -124.40441 -389.4466 0 1225100 -389.45025 -389.45025 -53.17092 -126.39619 37.275035 -70.391609 -389.45025 0 1225200 -389.45037 -389.45037 -0.64495168 1.7141688 -0.51766057 -3.1313633 -389.45037 0 1225300 -389.45037 -389.45037 -0.012106036 0.26261385 -0.19044754 -0.10848442 -389.45037 0 1225395 -389.45037 -389.45037 -0.0016987 -0.004179877 0.0069058326 -0.0078220558 -389.45037 0 Loop time of 0.276845 on 1 procs for 410 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 = -389.443273361 -389.450373569 -389.450373569 Force two-norm initial, final = 0.772608 1.73449e-05 Force max component initial, final = 0.70645 9.45968e-06 Final line search alpha, max atom move = 1 9.45968e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20924 | 0.20924 | 0.20924 | 0.0 | 75.58 Neigh | 0.029589 | 0.029589 | 0.029589 | 0.0 | 10.69 Comm | 0.010487 | 0.010487 | 0.010487 | 0.0 | 3.79 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.12 Other | | 0.02711 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14577 ave 14577 max 14577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14577 Ave neighs/atom = 125.664 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 : 1225395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225395 -389.47667 -389.47667 -268.31893 -153.30745 -53.857886 -597.79145 -389.47667 0 1225400 -389.47831 -389.47831 -139.98659 -248.06858 -547.2686 375.37742 -389.47831 0 1225500 -389.48167 -389.48167 -2.7538689 -4.624793 -1.414535 -2.2222788 -389.48167 0 1225600 -389.48187 -389.48187 3.7610319 5.210912 4.4455275 1.6266561 -389.48187 0 1225700 -389.48187 -389.48187 -0.35320061 0.45591849 -0.23816647 -1.2773538 -389.48187 0 1225800 -389.48187 -389.48187 -0.059857162 -0.2410085 -0.15020068 0.2116377 -389.48187 0 1225900 -389.48187 -389.48187 -0.56206659 -0.67230707 -0.40992271 -0.60396998 -389.48187 0 1226000 -389.48187 -389.48187 -0.20417316 0.070518283 -0.6132192 -0.069818565 -389.48187 0 1226100 -389.48187 -389.48187 -0.083601504 -0.09279605 -0.085473937 -0.072534525 -389.48187 0 1226200 -389.48187 -389.48187 -0.017334258 -0.018136938 -0.01660157 -0.017264266 -389.48187 0 1226300 -389.48187 -389.48187 -0.00027434067 -0.00057032307 -5.586216e-05 -0.00019683677 -389.48187 0 1226321 -389.48187 -389.48187 9.8805813e-05 0.00015142973 -0.0001314824 0.00027647011 -389.48187 0 Loop time of 0.637839 on 1 procs for 926 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 = -389.476672597 -389.481873073 -389.481873073 Force two-norm initial, final = 0.759149 4.24111e-07 Force max component initial, final = 0.721831 3.34004e-07 Final line search alpha, max atom move = 1 3.34004e-07 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49868 | 0.49868 | 0.49868 | 0.0 | 78.18 Neigh | 0.048724 | 0.048724 | 0.048724 | 0.0 | 7.64 Comm | 0.023434 | 0.023434 | 0.023434 | 0.0 | 3.67 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.03 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.14 Other | | 0.06595 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14593 ave 14593 max 14593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14593 Ave neighs/atom = 125.802 Neighbor list builds = 143 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 : 1226321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226321 -389.50625 -389.50625 -201.30785 -93.920641 -64.82289 -445.18003 -389.50625 0 1226400 -389.50868 -389.50868 -3.8278362 -3.5707404 -3.8242949 -4.0884733 -389.50868 0 1226500 -389.50878 -389.50878 0.16022704 -0.73470371 2.1993723 -0.98398744 -389.50878 0 1226600 -389.50878 -389.50878 -0.28792787 -0.18874228 -0.08267336 -0.59236798 -389.50878 0 1226700 -389.50879 -389.50879 -0.0075387939 -0.028924063 -0.053564873 0.059872555 -389.50879 0 1226800 -389.50879 -389.50879 -0.00073885472 -0.0041965961 0.0010311615 0.00094887049 -389.50879 0 1226835 -389.50879 -389.50879 0.0093527429 0.013396532 0.0095086262 0.0051530706 -389.50879 0 Loop time of 0.341028 on 1 procs for 514 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 = -389.506253023 -389.508785244 -389.508785244 Force two-norm initial, final = 0.564287 2.10587e-05 Force max component initial, final = 0.537221 1.61574e-05 Final line search alpha, max atom move = 1 1.61574e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25852 | 0.25852 | 0.25852 | 0.0 | 75.81 Neigh | 0.035712 | 0.035712 | 0.035712 | 0.0 | 10.47 Comm | 0.012907 | 0.012907 | 0.012907 | 0.0 | 3.78 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.13 Other | | 0.03337 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14617 ave 14617 max 14617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14617 Ave neighs/atom = 126.009 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 : 1226835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226835 -389.52399 -389.52399 -189.66757 -128.7998 -125.47518 -314.72773 -389.52399 0 1226900 -389.52512 -389.52512 10.437545 5.6995394 17.134708 8.4783866 -389.52512 0 1227000 -389.52522 -389.52522 3.2755964 3.5129094 2.115916 4.1979637 -389.52522 0 1227100 -389.52522 -389.52522 -0.088648011 -0.41925832 -0.46140458 0.61471887 -389.52522 0 1227200 -389.52522 -389.52522 -0.097947294 -0.025274737 -0.21796161 -0.050605537 -389.52522 0 1227300 -389.52522 -389.52522 -0.011965491 0.025203216 -0.029362865 -0.031736825 -389.52522 0 1227400 -389.52522 -389.52522 -0.0024104672 0.0026769324 -0.006874671 -0.0030336631 -389.52522 0 1227500 -389.52522 -389.52522 0.026819824 0.032860505 0.023664198 0.02393477 -389.52522 0 1227600 -389.52522 -389.52522 5.8403724e-05 -0.00064996698 -0.00091193843 0.0017371166 -389.52522 0 1227700 -389.52522 -389.52522 -6.5636869e-08 -7.5263994e-08 -7.3048707e-08 -4.8597906e-08 -389.52522 0 1227800 -389.52522 -389.52522 5.1702002e-09 9.803479e-09 6.5550508e-09 -8.4792904e-10 -389.52522 0 1227821 -389.52522 -389.52522 9.2412623e-10 3.6237027e-09 -4.2237178e-09 3.3723938e-09 -389.52522 0 Loop time of 0.615209 on 1 procs for 986 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.523985653 -389.525221435 -389.525221435 Force two-norm initial, final = 0.444225 1.00479e-11 Force max component initial, final = 0.379651 5.09345e-12 Final line search alpha, max atom move = 1 5.09345e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49509 | 0.49509 | 0.49509 | 0.0 | 80.48 Neigh | 0.032956 | 0.032956 | 0.032956 | 0.0 | 5.36 Comm | 0.022049 | 0.022049 | 0.022049 | 0.0 | 3.58 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.03 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.14 Other | | 0.0641 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 Neighbor list builds = 92 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 : 1227821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227821 -389.53008 -389.53008 -175.94467 -168.15993 -174.2379 -185.43618 -389.53008 0 1227900 -389.53049 -389.53049 1.274012 0.83684343 1.9133173 1.0718753 -389.53049 0 1228000 -389.5305 -389.5305 0.085730935 0.048055084 0.091679198 0.11745852 -389.5305 0 1228100 -389.5305 -389.5305 -0.1045038 -0.095031002 -0.10887853 -0.10960188 -389.5305 0 1228200 -389.5305 -389.5305 0.18282532 0.21115325 0.16001 0.17731273 -389.5305 0 1228229 -389.5305 -389.5305 -0.0043424383 -1.5154575e-05 -0.0087957448 -0.0042164154 -389.5305 0 Loop time of 0.242636 on 1 procs for 408 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 = -389.530083847 -389.530497717 -389.530497717 Force two-norm initial, final = 0.370753 1.44008e-05 Force max component initial, final = 0.223617 1.0605e-05 Final line search alpha, max atom move = 1 1.0605e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19946 | 0.19946 | 0.19946 | 0.0 | 82.20 Neigh | 0.0087616 | 0.0087616 | 0.0087616 | 0.0 | 3.61 Comm | 0.0085585 | 0.0085585 | 0.0085585 | 0.0 | 3.53 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.03 Modify | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.14 Other | | 0.02545 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 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 : 1228229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228229 -389.52408 -389.52408 -99.164777 -125.50584 -145.49884 -26.489656 -389.52408 0 1228300 -389.5241 -389.5241 -0.66881757 -1.4834868 0.18447377 -0.70743965 -389.5241 0 1228400 -389.5241 -389.5241 0.059848273 -0.46958919 0.11628601 0.53284801 -389.5241 0 1228500 -389.5241 -389.5241 0.031271765 0.067761763 -0.12763814 0.15369167 -389.5241 0 1228600 -389.5241 -389.5241 0.027564122 0.029045941 0.024176303 0.02947012 -389.5241 0 1228613 -389.5241 -389.5241 -0.011418484 -0.013921885 -0.0095905792 -0.010742988 -389.5241 0 Loop time of 0.243468 on 1 procs for 384 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 = -389.524083571 -389.524102424 -389.524102424 Force two-norm initial, final = 0.233863 3.27221e-05 Force max component initial, final = 0.175411 1.67832e-05 Final line search alpha, max atom move = 1 1.67832e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20611 | 0.20611 | 0.20611 | 0.0 | 84.66 Neigh | 0.0012743 | 0.0012743 | 0.0012743 | 0.0 | 0.52 Comm | 0.0082626 | 0.0082626 | 0.0082626 | 0.0 | 3.39 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.03 Modify | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.14 Other | | 0.02741 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 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 : 1228613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228613 -389.50643 -389.50643 -8.4746018 -54.886392 -94.779444 124.24203 -389.50643 0 1228700 -389.5067 -389.5067 -0.22925963 -0.15124641 -0.35104453 -0.18548795 -389.5067 0 1228800 -389.5067 -389.5067 -0.15033293 -0.16003006 -0.23047462 -0.06049412 -389.5067 0 1228900 -389.5067 -389.5067 -0.20165496 -0.40793853 0.0081082399 -0.20513457 -389.5067 0 1229000 -389.5067 -389.5067 -0.0044581286 -0.02213176 0.0069061422 0.0018512322 -389.5067 0 1229100 -389.5067 -389.5067 0.00055601583 -0.0022400799 0.0064678206 -0.0025596932 -389.5067 0 1229200 -389.5067 -389.5067 -8.8386795e-05 -0.0013759062 0.00046936139 0.00064138445 -389.5067 0 1229262 -389.5067 -389.5067 -0.0014090019 -0.0014089848 -0.0016257269 -0.0011922941 -389.5067 0 Loop time of 0.409918 on 1 procs for 649 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 = -389.506433706 -389.506698622 -389.506698622 Force two-norm initial, final = 0.204512 3.01641e-06 Force max component initial, final = 0.149765 1.95997e-06 Final line search alpha, max atom move = 1 1.95997e-06 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34118 | 0.34118 | 0.34118 | 0.0 | 83.23 Neigh | 0.0087821 | 0.0087821 | 0.0087821 | 0.0 | 2.14 Comm | 0.014264 | 0.014264 | 0.014264 | 0.0 | 3.48 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.14 Other | | 0.04501 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14621 ave 14621 max 14621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14621 Ave neighs/atom = 126.043 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 : 1229262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229262 -389.48036 -389.48036 74.57528 30.775244 -48.878587 241.82918 -389.48036 0 1229300 -389.48115 -389.48115 0.57952042 2.5440049 -34.566115 33.760671 -389.48115 0 1229400 -389.48122 -389.48122 3.7394892 5.4700501 0.74085854 5.007559 -389.48122 0 1229500 -389.48122 -389.48122 1.827385 1.683245 2.3307501 1.4681598 -389.48122 0 1229600 -389.48122 -389.48122 -0.017413526 0.046755731 -0.045467416 -0.053528892 -389.48122 0 1229700 -389.48122 -389.48122 0.0038562877 -0.007078498 -0.0056493752 0.024296736 -389.48122 0 1229800 -389.48122 -389.48122 0.00050190739 -0.00010201629 0.00047744667 0.0011302918 -389.48122 0 1229805 -389.48122 -389.48122 -0.00014430837 -0.00086134583 -0.0011644289 0.0015928496 -389.48122 0 Loop time of 0.35412 on 1 procs for 543 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 = -389.480358484 -389.481220942 -389.481220942 Force two-norm initial, final = 0.310052 3.04585e-06 Force max component initial, final = 0.291512 1.91975e-06 Final line search alpha, max atom move = 1 1.91975e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28673 | 0.28673 | 0.28673 | 0.0 | 80.97 Neigh | 0.015613 | 0.015613 | 0.015613 | 0.0 | 4.41 Comm | 0.012694 | 0.012694 | 0.012694 | 0.0 | 3.58 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.13 Other | | 0.0385 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14621 ave 14621 max 14621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14621 Ave neighs/atom = 126.043 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 : 1229805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229805 -389.45093 -389.45093 154.12888 144.22103 -10.229279 328.39487 -389.45093 0 1229900 -389.45248 -389.45248 5.5575313 -0.87304412 6.0768279 11.46881 -389.45248 0 1230000 -389.4525 -389.4525 0.75539441 0.53882571 0.95528191 0.77207562 -389.4525 0 1230100 -389.4525 -389.4525 -0.021517898 -0.022979275 -0.018375387 -0.023199031 -389.4525 0 1230200 -389.4525 -389.4525 -0.00061994442 -0.00056434743 -0.0006710422 -0.00062444363 -389.4525 0 1230235 -389.4525 -389.4525 -1.1303575e-08 9.3174868e-08 -7.4610699e-08 -5.2474895e-08 -389.4525 0 Loop time of 0.266046 on 1 procs for 430 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 = -389.450932846 -389.452501152 -389.452501152 Force two-norm initial, final = 0.444862 4.13074e-09 Force max component initial, final = 0.39592 9.23656e-10 Final line search alpha, max atom move = 1 9.23656e-10 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21232 | 0.21232 | 0.21232 | 0.0 | 79.81 Neigh | 0.016249 | 0.016249 | 0.016249 | 0.0 | 6.11 Comm | 0.0097022 | 0.0097022 | 0.0097022 | 0.0 | 3.65 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.03 Modify | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.12 Other | | 0.02738 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 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 : 1230235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230235 -389.42441 -389.42441 237.5092 288.06965 23.881015 400.57695 -389.42441 0 1230300 -389.42666 -389.42666 -1.6986037 -3.6131988 -1.4190169 -0.06359538 -389.42666 0 1230400 -389.42677 -389.42677 1.7747033 1.899652 1.9658608 1.458597 -389.42677 0 1230500 -389.42678 -389.42678 0.13927976 -0.074074771 0.29382468 0.19808937 -389.42678 0 1230600 -389.42678 -389.42678 -0.03614085 -0.35103372 -0.022597258 0.26520843 -389.42678 0 1230700 -389.42678 -389.42678 -0.0047578445 0.07152775 -0.1361538 0.050352519 -389.42678 0 1230797 -389.42678 -389.42678 -0.0050783091 -0.0054649995 -0.0044965375 -0.0052733904 -389.42678 0 Loop time of 0.357718 on 1 procs for 562 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 = -389.424413949 -389.426776308 -389.426776308 Force two-norm initial, final = 0.607529 1.07663e-05 Force max component initial, final = 0.483083 6.59214e-06 Final line search alpha, max atom move = 1 6.59214e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28565 | 0.28565 | 0.28565 | 0.0 | 79.85 Neigh | 0.021877 | 0.021877 | 0.021877 | 0.0 | 6.12 Comm | 0.012761 | 0.012761 | 0.012761 | 0.0 | 3.57 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.13 Other | | 0.03689 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 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 : 1230797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230797 -389.45024 -389.45024 -244.93434 -92.139566 -230.094 -412.56946 -389.45024 0 1230800 -389.45041 -389.45041 179.57858 91.628412 179.50654 267.60079 -389.45041 0 1230900 -389.45253 -389.45253 23.00028 26.380642 34.963019 7.6571787 -389.45253 0 1231000 -389.45261 -389.45261 -0.058309921 -0.029699737 0.0077425592 -0.15297259 -389.45261 0 1231100 -389.45261 -389.45261 -0.051762397 -0.098136001 -0.043218412 -0.013932779 -389.45261 0 1231200 -389.45261 -389.45261 0.018368767 0.040301247 -0.055373766 0.07017882 -389.45261 0 1231300 -389.45261 -389.45261 0.0061953645 0.0094641724 0.005747707 0.0033742141 -389.45261 0 1231390 -389.45261 -389.45261 0.00038895323 0.00088196649 -0.00081769696 0.0011025902 -389.45261 0 Loop time of 0.379163 on 1 procs for 593 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 = -389.45024489 -389.45260734 -389.45260734 Force two-norm initial, final = 0.591605 1.98066e-06 Force max component initial, final = 0.497772 1.33034e-06 Final line search alpha, max atom move = 1 1.33034e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29585 | 0.29585 | 0.29585 | 0.0 | 78.03 Neigh | 0.031139 | 0.031139 | 0.031139 | 0.0 | 8.21 Comm | 0.013768 | 0.013768 | 0.013768 | 0.0 | 3.63 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.13 Other | | 0.03779 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 96 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 : 1231390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231390 -389.42881 -389.42881 293.68518 393.17879 54.825293 433.05144 -389.42881 0 1231400 -389.43059 -389.43059 -70.988658 -179.00098 -89.137758 55.172761 -389.43059 0 1231500 -389.43144 -389.43144 -0.2124581 -0.049674145 -0.053215343 -0.53448482 -389.43144 0 1231600 -389.43145 -389.43145 0.2949917 0.2058458 -0.69682638 1.3759557 -389.43145 0 1231700 -389.43145 -389.43145 -0.21855173 -0.67246512 -0.30508086 0.3218908 -389.43145 0 1231800 -389.43145 -389.43145 0.060207216 -0.19300742 0.015142322 0.35848675 -389.43145 0 1231900 -389.43145 -389.43145 0.17402232 0.16676394 0.14438703 0.21091598 -389.43145 0 1232000 -389.43145 -389.43145 -0.083130125 -0.073159576 -0.11665934 -0.059571455 -389.43145 0 1232053 -389.43145 -389.43145 0.00014186348 0.015468213 -0.0041076655 -0.010934957 -389.43145 0 Loop time of 0.427928 on 1 procs for 663 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.428808841 -389.431446431 -389.431446431 Force two-norm initial, final = 0.718829 2.34556e-05 Force max component initial, final = 0.522249 1.86578e-05 Final line search alpha, max atom move = 1 1.86578e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3426 | 0.3426 | 0.3426 | 0.0 | 80.06 Neigh | 0.024733 | 0.024733 | 0.024733 | 0.0 | 5.78 Comm | 0.015362 | 0.015362 | 0.015362 | 0.0 | 3.59 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.13 Other | | 0.04456 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 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 : 1232053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232053 -389.41668 -389.41668 265.14518 325.27547 37.11522 433.04486 -389.41668 0 1232100 -389.41889 -389.41889 15.148352 26.392917 24.056806 -5.0046661 -389.41889 0 1232200 -389.41918 -389.41918 17.360147 17.629919 21.085047 13.365476 -389.41918 0 1232300 -389.41919 -389.41919 -0.036952247 -0.11126524 0.22613686 -0.22572835 -389.41919 0 1232400 -389.41919 -389.41919 -0.12648589 0.21650097 -0.29763078 -0.29832787 -389.41919 0 1232481 -389.41919 -389.41919 -7.6441305e-05 -5.6786299e-05 -0.00012386229 -4.8675324e-05 -389.41919 0 Loop time of 0.309239 on 1 procs for 428 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 = -389.416678784 -389.419186185 -389.419186185 Force two-norm initial, final = 0.663128 1.03024e-06 Force max component initial, final = 0.522519 2.36184e-07 Final line search alpha, max atom move = 1 2.36184e-07 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23196 | 0.23196 | 0.23196 | 0.0 | 75.01 Neigh | 0.033773 | 0.033773 | 0.033773 | 0.0 | 10.92 Comm | 0.01187 | 0.01187 | 0.01187 | 0.0 | 3.84 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.02 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.14 Other | | 0.03115 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 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 : 1232481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232481 -389.41233 -389.41233 278.13658 334.45256 37.533892 462.42329 -389.41233 0 1232500 -389.41414 -389.41414 -12.70476 -36.252936 -12.991013 11.129669 -389.41414 0 1232600 -389.41526 -389.41526 2.7309019 -9.9341842 8.8856925 9.2411972 -389.41526 0 1232700 -389.41527 -389.41527 -0.21697052 -0.13013597 -0.18671843 -0.33405717 -389.41527 0 1232800 -389.41527 -389.41527 -0.00027715587 -0.00024292648 -0.0012984173 0.00070987622 -389.41527 0 1232900 -389.41527 -389.41527 -2.6178217e-05 -2.1076202e-05 -2.0693921e-05 -3.6764528e-05 -389.41527 0 1233000 -389.41527 -389.41527 5.0202354e-08 -3.9795818e-07 6.8495151e-07 -1.3638627e-07 -389.41527 0 1233100 -389.41527 -389.41527 2.0607491e-09 1.5252213e-09 4.0756085e-09 5.8141744e-10 -389.41527 0 1233200 -389.41527 -389.41527 9.3182793e-11 5.8872192e-09 1.4552093e-09 -7.0628801e-09 -389.41527 0 1233215 -389.41527 -389.41527 -4.7677706e-10 7.2654348e-10 -7.7167737e-10 -1.3851973e-09 -389.41527 0 Loop time of 0.482959 on 1 procs for 734 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 = -389.412334274 -389.415270601 -389.415270601 Force two-norm initial, final = 0.696721 2.45586e-12 Force max component initial, final = 0.558269 1.67198e-12 Final line search alpha, max atom move = 1 1.67198e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3871 | 0.3871 | 0.3871 | 0.0 | 80.15 Neigh | 0.026301 | 0.026301 | 0.026301 | 0.0 | 5.45 Comm | 0.017394 | 0.017394 | 0.017394 | 0.0 | 3.60 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.03 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.13 Other | | 0.05139 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 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 : 1233215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233215 -389.41597 -389.41597 199.51691 151.23886 34.089635 413.22224 -389.41597 0 1233300 -389.41798 -389.41798 -5.0904788 -13.331957 2.808722 -4.7482013 -389.41798 0 1233400 -389.41802 -389.41802 0.97160338 0.33118505 1.5700891 1.013536 -389.41802 0 1233500 -389.41802 -389.41802 0.874316 0.9310591 1.0290382 0.66285065 -389.41802 0 1233600 -389.41802 -389.41802 0.011031012 0.013824587 0.0081451576 0.011123293 -389.41802 0 1233700 -389.41802 -389.41802 -0.28626541 -0.63425364 0.058805124 -0.28334772 -389.41802 0 1233800 -389.41802 -389.41802 -0.33612068 -0.060979398 -0.51880735 -0.42857528 -389.41802 0 1233900 -389.41802 -389.41802 -0.14806493 -0.29661926 -0.031601133 -0.1159744 -389.41802 0 1234000 -389.41802 -389.41802 0.039251133 0.054305791 0.038764025 0.024683581 -389.41802 0 1234012 -389.41802 -389.41802 0.011199583 0.007195188 0.013091091 0.013312471 -389.41802 0 Loop time of 0.51579 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 = -389.415966957 -389.418023714 -389.418023714 Force two-norm initial, final = 0.537097 2.4837e-05 Force max component initial, final = 0.499194 1.60768e-05 Final line search alpha, max atom move = 1 1.60768e-05 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40597 | 0.40597 | 0.40597 | 0.0 | 78.71 Neigh | 0.036749 | 0.036749 | 0.036749 | 0.0 | 7.12 Comm | 0.019095 | 0.019095 | 0.019095 | 0.0 | 3.70 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.03 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.14 Other | | 0.05314 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 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 : 1234012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234012 -389.41874 -389.41874 115.1346 30.562531 20.933142 293.90813 -389.41874 0 1234100 -389.41955 -389.41955 30.050916 34.015182 45.771614 10.365951 -389.41955 0 1234200 -389.41956 -389.41956 1.1017363 1.3548897 1.5232617 0.42705736 -389.41956 0 1234300 -389.41956 -389.41956 1.9816875 1.543777 1.1699684 3.231317 -389.41956 0 1234400 -389.41956 -389.41956 -3.7363494 -3.6460799 -5.1382961 -2.4246722 -389.41956 0 1234500 -389.41956 -389.41956 0.0015324357 0.0012958993 0.0032339542 6.7453568e-05 -389.41956 0 1234600 -389.41956 -389.41956 4.8055979e-05 -0.00086247458 0.0027683008 -0.0017616583 -389.41956 0 1234700 -389.41956 -389.41956 -4.8247831e-08 -3.2736133e-07 1.0290715e-06 -8.4645367e-07 -389.41956 0 1234718 -389.41956 -389.41956 1.991965e-10 -6.4934419e-09 7.2282262e-08 -6.5191231e-08 -389.41956 0 Loop time of 0.459005 on 1 procs for 706 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.418744592 -389.419561145 -389.419561145 Force two-norm initial, final = 0.360071 1.6575e-09 Force max component initial, final = 0.355233 3.27154e-10 Final line search alpha, max atom move = 0.5 1.63577e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36949 | 0.36949 | 0.36949 | 0.0 | 80.50 Neigh | 0.022797 | 0.022797 | 0.022797 | 0.0 | 4.97 Comm | 0.016589 | 0.016589 | 0.016589 | 0.0 | 3.61 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.14 Other | | 0.04935 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14503 ave 14503 max 14503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14503 Ave neighs/atom = 125.026 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 : 1234718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234718 -389.41703 -389.41703 87.95484 28.416749 15.953612 219.49416 -389.41703 0 1234800 -389.41745 -389.41745 -0.32601819 -2.2351297 1.8603402 -0.60326513 -389.41745 0 1234900 -389.41745 -389.41745 -1.2788525 -1.3160106 -0.95384592 -1.566701 -389.41745 0 1235000 -389.41745 -389.41745 -1.0116118 -0.75124542 -1.9368144 -0.34677572 -389.41745 0 1235100 -389.41746 -389.41746 -0.12927206 -1.3579434 -0.5875585 1.5576858 -389.41746 0 1235200 -389.41746 -389.41746 0.077159578 -0.083715559 0.17783587 0.13735842 -389.41746 0 1235300 -389.41746 -389.41746 0.042215651 -0.0037879055 0.083573115 0.046861745 -389.41746 0 1235400 -389.41746 -389.41746 -0.030155921 -0.033090846 -0.031539752 -0.025837164 -389.41746 0 1235421 -389.41746 -389.41746 -0.023443149 -0.0053128304 -0.018099777 -0.04691684 -389.41746 0 Loop time of 0.438508 on 1 procs for 703 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 = -389.417034274 -389.417456516 -389.417456516 Force two-norm initial, final = 0.269491 6.67118e-05 Force max component initial, final = 0.265364 5.67107e-05 Final line search alpha, max atom move = 1 5.67107e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36303 | 0.36303 | 0.36303 | 0.0 | 82.79 Neigh | 0.013817 | 0.013817 | 0.013817 | 0.0 | 3.15 Comm | 0.015034 | 0.015034 | 0.015034 | 0.0 | 3.43 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.03 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.14 Other | | 0.0459 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 37 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235421 -389.41132 -389.41132 83.361186 8.4330421 22.864541 218.78598 -389.41132 0 1235500 -389.41173 -389.41173 -0.12795298 -0.26204929 -0.17390822 0.052098571 -389.41173 0 1235600 -389.41174 -389.41174 -2.0433829 0.33659527 -4.368598 -2.0981461 -389.41174 0 1235700 -389.41175 -389.41175 -0.51375032 -0.49826687 -0.33973349 -0.70325058 -389.41175 0 1235800 -389.41175 -389.41175 -0.20580434 -0.23785554 -0.16164299 -0.2179145 -389.41175 0 1235900 -389.41175 -389.41175 -0.29690359 0.076009399 -0.71664113 -0.25007905 -389.41175 0 1236000 -389.41175 -389.41175 -0.12304484 -0.065960562 -0.18921693 -0.11395703 -389.41175 0 1236100 -389.41175 -389.41175 -0.11470574 -0.15006899 -0.13540336 -0.058644868 -389.41175 0 1236200 -389.41175 -389.41175 0.0078624695 0.0079981687 0.0086799299 0.0069093099 -389.41175 0 1236212 -389.41175 -389.41175 0.00059260754 0.00064643636 0.0015269708 -0.00039558457 -389.41175 0 Loop time of 0.503078 on 1 procs for 791 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 = -389.411319351 -389.411746583 -389.411746583 Force two-norm initial, final = 0.26727 1.1857e-05 Force max component initial, final = 0.264562 2.51348e-06 Final line search alpha, max atom move = 1 2.51348e-06 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40882 | 0.40882 | 0.40882 | 0.0 | 81.26 Neigh | 0.022881 | 0.022881 | 0.022881 | 0.0 | 4.55 Comm | 0.017665 | 0.017665 | 0.017665 | 0.0 | 3.51 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.14 Other | | 0.05288 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 1236212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236212 -389.40508 -389.40508 -7.18352 -187.29504 24.017033 141.72745 -389.40508 0 1236300 -389.40529 -389.40529 3.4296142 6.5843198 4.5113918 -0.80686907 -389.40529 0 1236400 -389.40529 -389.40529 0.63830043 0.57145058 0.80274845 0.54070226 -389.40529 0 1236500 -389.40529 -389.40529 0.84243063 0.84578601 1.0787021 0.60280382 -389.40529 0 1236600 -389.4053 -389.4053 0.46440478 0.55782938 0.68054928 0.15483566 -389.4053 0 1236700 -389.4053 -389.4053 0.18337707 0.43217059 0.23752107 -0.11956046 -389.4053 0 1236800 -389.4053 -389.4053 0.056649388 -0.087971014 0.2162937 0.041625474 -389.4053 0 1236900 -389.4053 -389.4053 0.023056094 0.0034910466 0.020239365 0.045437869 -389.4053 0 1237000 -389.4053 -389.4053 -0.00085809825 -0.010843433 0.024343482 -0.016074343 -389.4053 0 1237070 -389.4053 -389.4053 0.0013363799 0.0016604633 0.0015431126 0.0008055637 -389.4053 0 Loop time of 0.567374 on 1 procs for 858 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.405083032 -389.405296733 -389.405296733 Force two-norm initial, final = 0.286922 2.93212e-06 Force max component initial, final = 0.22653 2.00901e-06 Final line search alpha, max atom move = 1 2.00901e-06 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46939 | 0.46939 | 0.46939 | 0.0 | 82.73 Neigh | 0.016487 | 0.016487 | 0.016487 | 0.0 | 2.91 Comm | 0.019489 | 0.019489 | 0.019489 | 0.0 | 3.43 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.14 Other | | 0.06107 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 1237070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237070 -389.40218 -389.40218 -71.100473 -270.96192 29.176907 28.483597 -389.40218 0 1237100 -389.4024 -389.4024 0.068199368 0.65570047 -1.1713107 0.7202083 -389.4024 0 1237200 -389.4024 -389.4024 -0.42554125 -0.35963644 -0.79864739 -0.11833992 -389.4024 0 1237300 -389.4024 -389.4024 -0.0095067476 0.034909513 -0.035034364 -0.028395392 -389.4024 0 1237400 -389.4024 -389.4024 -0.0029009035 0.022652776 -0.0071627571 -0.02419273 -389.4024 0 1237465 -389.4024 -389.4024 -0.005575699 -0.0044405019 -0.0055269378 -0.0067596573 -389.4024 0 Loop time of 0.279195 on 1 procs for 395 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 = -389.402177084 -389.402403105 -389.402403105 Force two-norm initial, final = 0.333831 1.21278e-05 Force max component initial, final = 0.327737 8.17411e-06 Final line search alpha, max atom move = 1 8.17411e-06 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23241 | 0.23241 | 0.23241 | 0.0 | 83.24 Neigh | 0.0056677 | 0.0056677 | 0.0056677 | 0.0 | 2.03 Comm | 0.0094571 | 0.0094571 | 0.0094571 | 0.0 | 3.39 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.14 Other | | 0.03118 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 1237465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237465 -389.40275 -389.40275 -123.51658 -300.21982 25.446831 -95.77675 -389.40275 0 1237500 -389.4032 -389.4032 3.0335297 7.9969506 -2.6873732 3.7910118 -389.4032 0 1237600 -389.40323 -389.40323 0.11745582 0.10037921 0.17729257 0.074695663 -389.40323 0 1237700 -389.40323 -389.40323 0.23027804 0.14494662 0.24710148 0.29878602 -389.40323 0 1237800 -389.40323 -389.40323 -0.00049715915 -0.0088386879 -0.014115383 0.021462594 -389.40323 0 1237900 -389.40323 -389.40323 0.00010180403 0.0047746554 -0.00027113654 -0.0041981068 -389.40323 0 1237987 -389.40323 -389.40323 -1.7100296e-07 -1.2514798e-06 -5.3226309e-06 6.0611018e-06 -389.40323 0 Loop time of 0.352809 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 = -389.402750989 -389.403226941 -389.403226941 Force two-norm initial, final = 0.385959 1.0463e-08 Force max component initial, final = 0.363085 7.32897e-09 Final line search alpha, max atom move = 1 7.32897e-09 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29361 | 0.29361 | 0.29361 | 0.0 | 83.22 Neigh | 0.0073354 | 0.0073354 | 0.0073354 | 0.0 | 2.08 Comm | 0.012067 | 0.012067 | 0.012067 | 0.0 | 3.42 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.04 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.14 Other | | 0.03917 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 1237987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237987 -389.40906 -389.40906 -184.77096 -369.6869 14.658915 -199.2849 -389.40906 0 1238000 -389.40984 -389.40984 -0.69226613 -1.8638011 5.9170858 -6.1300831 -389.40984 0 1238100 -389.40999 -389.40999 -8.263351 -6.6216153 -13.281699 -4.8867384 -389.40999 0 1238200 -389.41 -389.41 0.037453224 0.044957566 -0.021420973 0.088823077 -389.41 0 1238300 -389.41 -389.41 -0.00074693963 -0.0026872517 -0.0093483415 0.0097947743 -389.41 0 1238400 -389.41 -389.41 3.2332085e-05 7.9817343e-05 -8.5151724e-06 2.5694083e-05 -389.41 0 1238500 -389.41 -389.41 6.5227952e-10 -1.6694886e-09 1.7535197e-09 1.8728075e-09 -389.41 0 1238550 -389.41 -389.41 -1.2823806e-09 -1.3913393e-09 -1.4515114e-09 -1.004291e-09 -389.41 0 Loop time of 0.358316 on 1 procs for 563 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 = -389.409062039 -389.409998922 -389.409998922 Force two-norm initial, final = 0.512773 3.36922e-12 Force max component initial, final = 0.447002 1.7541e-12 Final line search alpha, max atom move = 1 1.7541e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28898 | 0.28898 | 0.28898 | 0.0 | 80.65 Neigh | 0.018879 | 0.018879 | 0.018879 | 0.0 | 5.27 Comm | 0.012757 | 0.012757 | 0.012757 | 0.0 | 3.56 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.14 Other | | 0.03712 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 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 : 1238550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238550 -389.42097 -389.42097 -133.45724 -256.10251 40.821154 -185.09037 -389.42097 0 1238600 -389.42165 -389.42165 -24.799471 -17.679483 -31.085457 -25.633471 -389.42165 0 1238700 -389.42167 -389.42167 0.21246358 0.48887653 0.15344519 -0.004930977 -389.42167 0 1238800 -389.42167 -389.42167 0.5659633 -0.21447099 1.0973106 0.8150503 -389.42167 0 1238900 -389.42167 -389.42167 0.092344826 0.029402904 0.1901618 0.057469772 -389.42167 0 1239000 -389.42167 -389.42167 0.017009307 0.024462436 0.01574603 0.010819454 -389.42167 0 1239045 -389.42167 -389.42167 -0.00022294107 -0.00067449368 -0.00026648577 0.00027215624 -389.42167 0 Loop time of 0.308949 on 1 procs for 495 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 = -389.420973453 -389.421674067 -389.421674067 Force two-norm initial, final = 0.38964 9.62166e-07 Force max component initial, final = 0.309566 8.15331e-07 Final line search alpha, max atom move = 1 8.15331e-07 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25739 | 0.25739 | 0.25739 | 0.0 | 83.31 Neigh | 0.0075841 | 0.0075841 | 0.0075841 | 0.0 | 2.45 Comm | 0.010582 | 0.010582 | 0.010582 | 0.0 | 3.43 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.03 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.14 Other | | 0.03287 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 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 : 1239045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239045 -389.43385 -389.43385 -52.354422 -117.15663 81.404747 -121.31139 -389.43385 0 1239100 -389.43414 -389.43414 -0.34351925 -1.2605812 -2.6202978 2.8503212 -389.43414 0 1239200 -389.43415 -389.43415 -0.54191759 0.5643629 -1.08023 -1.1098856 -389.43415 0 1239300 -389.43415 -389.43415 -0.6955207 -0.24286447 -0.80791485 -1.0357828 -389.43415 0 1239400 -389.43415 -389.43415 -0.14350397 -0.23765787 -0.12378043 -0.069073612 -389.43415 0 1239500 -389.43415 -389.43415 -8.1862331e-05 -0.00092050289 0.0044250432 -0.0037501273 -389.43415 0 1239600 -389.43415 -389.43415 -3.8227161e-05 -3.9253163e-05 -4.7416035e-05 -2.8012284e-05 -389.43415 0 1239700 -389.43415 -389.43415 2.3414835e-07 2.375372e-07 2.4912581e-07 2.1578204e-07 -389.43415 0 1239800 -389.43415 -389.43415 2.80065e-08 5.3406298e-08 3.635962e-08 -5.7464173e-09 -389.43415 0 1239814 -389.43415 -389.43415 2.3885779e-08 3.1139972e-08 3.2781665e-08 7.7357004e-09 -389.43415 0 Loop time of 0.480391 on 1 procs for 769 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.433847492 -389.434153588 -389.434153588 Force two-norm initial, final = 0.229561 5.59669e-11 Force max component initial, final = 0.146601 3.9604e-11 Final line search alpha, max atom move = 1 3.9604e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39545 | 0.39545 | 0.39545 | 0.0 | 82.32 Neigh | 0.016818 | 0.016818 | 0.016818 | 0.0 | 3.50 Comm | 0.016634 | 0.016634 | 0.016634 | 0.0 | 3.46 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.03 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.14 Other | | 0.05067 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14525 ave 14525 max 14525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14525 Ave neighs/atom = 125.216 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 : 1239814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239814 -389.44423 -389.44423 26.0565 -7.3000901 126.25965 -40.79006 -389.44423 0 1239900 -389.44428 -389.44428 0.58755128 -0.24983515 1.7439384 0.2685506 -389.44428 0 1240000 -389.44428 -389.44428 0.38119411 0.43907744 0.97603797 -0.27153307 -389.44428 0 1240100 -389.44428 -389.44428 0.16076908 0.032635771 0.40392527 0.045746195 -389.44428 0 1240200 -389.44428 -389.44428 3.6296557e-05 0.039149041 -0.019432547 -0.019607604 -389.44428 0 1240300 -389.44428 -389.44428 -0.0091415862 0.031917896 -0.017001754 -0.042340901 -389.44428 0 1240400 -389.44428 -389.44428 0.0050518537 0.0029632162 0.011727863 0.00046448245 -389.44428 0 1240408 -389.44428 -389.44428 -0.0035414122 0.0021310104 -0.010249989 -0.0025052578 -389.44428 0 Loop time of 0.339267 on 1 procs for 594 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 = -389.444226318 -389.444276321 -389.444276321 Force two-norm initial, final = 0.161152 1.50664e-05 Force max component initial, final = 0.152564 1.23835e-05 Final line search alpha, max atom move = 1 1.23835e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2878 | 0.2878 | 0.2878 | 0.0 | 84.83 Neigh | 0.0045879 | 0.0045879 | 0.0045879 | 0.0 | 1.35 Comm | 0.011425 | 0.011425 | 0.011425 | 0.0 | 3.37 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.14 Other | | 0.03491 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14525 ave 14525 max 14525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14525 Ave neighs/atom = 125.216 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 : 1240408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240408 -389.45058 -389.45058 96.885234 77.247719 169.79718 43.610803 -389.45058 0 1240500 -389.45063 -389.45063 -0.036186299 0.055718385 0.056858296 -0.22113558 -389.45063 0 1240600 -389.45064 -389.45064 -0.084256927 -0.056447922 -0.10154971 -0.094773145 -389.45064 0 1240700 -389.45064 -389.45064 0.062916134 0.098274691 0.04283312 0.047640592 -389.45064 0 1240749 -389.45064 -389.45064 0.0061235649 0.011482067 0.005131627 0.0017570009 -389.45064 0 Loop time of 0.206303 on 1 procs for 341 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 = -389.450580574 -389.450635029 -389.450635029 Force two-norm initial, final = 0.231887 2.03179e-05 Force max component initial, final = 0.205174 1.38763e-05 Final line search alpha, max atom move = 1 1.38763e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17216 | 0.17216 | 0.17216 | 0.0 | 83.45 Neigh | 0.0050735 | 0.0050735 | 0.0050735 | 0.0 | 2.46 Comm | 0.007 | 0.007 | 0.007 | 0.0 | 3.39 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.04 Modify | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.15 Other | | 0.02168 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14549 ave 14549 max 14549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14549 Ave neighs/atom = 125.422 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 : 1240749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240749 -389.45312 -389.45312 121.81943 115.90784 186.94582 62.604628 -389.45312 0 1240800 -389.45331 -389.45331 -12.963964 -14.253905 -12.600157 -12.037831 -389.45331 0 1240900 -389.45332 -389.45332 -0.28052164 -0.052808132 -0.82458495 0.035828154 -389.45332 0 1241000 -389.45332 -389.45332 -0.03305961 0.035653098 -0.03605556 -0.098776367 -389.45332 0 1241100 -389.45332 -389.45332 -0.034930749 -0.037014733 -0.030540515 -0.037236998 -389.45332 0 1241200 -389.45332 -389.45332 9.9385625e-05 -0.002621988 0.0034974849 -0.00057734005 -389.45332 0 1241300 -389.45332 -389.45332 -2.1566365e-07 -8.7767098e-08 1.3877604e-06 -1.9469843e-06 -389.45332 0 1241400 -389.45332 -389.45332 4.6895432e-09 3.9962447e-09 1.3574396e-08 -3.5020111e-09 -389.45332 0 1241469 -389.45332 -389.45332 6.2912907e-09 7.3008072e-09 4.3754732e-09 7.1975917e-09 -389.45332 0 Loop time of 0.434942 on 1 procs for 720 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 = -389.453115236 -389.45331994 -389.45331994 Force two-norm initial, final = 0.27844 1.47926e-11 Force max component initial, final = 0.225928 8.82474e-12 Final line search alpha, max atom move = 1 8.82474e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3638 | 0.3638 | 0.3638 | 0.0 | 83.64 Neigh | 0.011563 | 0.011563 | 0.011563 | 0.0 | 2.66 Comm | 0.014414 | 0.014414 | 0.014414 | 0.0 | 3.31 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.14 Other | | 0.04444 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14549 ave 14549 max 14549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14549 Ave neighs/atom = 125.422 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 : 1241469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241469 -389.45187 -389.45187 66.707282 69.321394 134.83502 -4.0345706 -389.45187 0 1241500 -389.45205 -389.45205 -0.56636572 -0.06482246 -1.70694 0.072665249 -389.45205 0 1241600 -389.45205 -389.45205 -0.89527851 -0.45084444 -1.5677835 -0.66720761 -389.45205 0 1241700 -389.45205 -389.45205 -0.26464741 -0.056585452 -0.16337704 -0.57397974 -389.45205 0 1241800 -389.45205 -389.45205 0.0047395495 0.0043999838 -0.26050528 0.27032394 -389.45205 0 1241889 -389.45205 -389.45205 0.011320511 0.0095440746 0.012615042 0.011802416 -389.45205 0 Loop time of 0.252795 on 1 procs for 420 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 = -389.451872549 -389.452050525 -389.452050525 Force two-norm initial, final = 0.187407 2.68344e-05 Force max component initial, final = 0.162984 1.52481e-05 Final line search alpha, max atom move = 1 1.52481e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21446 | 0.21446 | 0.21446 | 0.0 | 84.83 Neigh | 0.002805 | 0.002805 | 0.002805 | 0.0 | 1.11 Comm | 0.0082421 | 0.0082421 | 0.0082421 | 0.0 | 3.26 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.14 Other | | 0.02688 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 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 : 1241889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241889 -389.44508 -389.44508 15.469111 25.097014 78.447106 -57.136788 -389.44508 0 1241900 -389.44528 -389.44528 -1.4600906 -1.2726348 -0.74039977 -2.3672373 -389.44528 0 1242000 -389.44529 -389.44529 -0.2242333 0.70642018 -0.52103556 -0.85808452 -389.44529 0 1242100 -389.44529 -389.44529 0.0077205091 0.0080240585 0.0072742181 0.0078632506 -389.44529 0 1242200 -389.44529 -389.44529 1.7208237e-05 -1.6729259e-05 4.0138107e-05 2.8215863e-05 -389.44529 0 1242300 -389.44529 -389.44529 -1.6804868e-07 -1.4989555e-06 2.3007754e-06 -1.305966e-06 -389.44529 0 1242400 -389.44529 -389.44529 -5.706666e-08 -9.5378099e-08 -5.6760316e-08 -1.9061566e-08 -389.44529 0 1242500 -389.44529 -389.44529 -9.9969122e-09 -3.0086634e-09 -5.4642991e-09 -2.1517774e-08 -389.44529 0 Loop time of 0.378352 on 1 procs for 611 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 = -389.445076321 -389.445285438 -389.445285438 Force two-norm initial, final = 0.12956 2.77928e-11 Force max component initial, final = 0.0948345 2.60163e-11 Final line search alpha, max atom move = 1 2.60163e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32176 | 0.32176 | 0.32176 | 0.0 | 85.04 Neigh | 0.0030241 | 0.0030241 | 0.0030241 | 0.0 | 0.80 Comm | 0.012465 | 0.012465 | 0.012465 | 0.0 | 3.29 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.14 Other | | 0.04049 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 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 : 1242500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242500 -389.43314 -389.43314 36.559459 63.846938 71.727075 -25.895635 -389.43314 0 1242600 -389.43355 -389.43355 -0.015844787 -0.015824234 0.11322456 -0.14493469 -389.43355 0 1242700 -389.43355 -389.43355 0.00039604207 0.054747654 -0.031218277 -0.02234125 -389.43355 0 1242714 -389.43355 -389.43355 0.0013620764 0.0027500938 -0.00029683162 0.0016329669 -389.43355 0 Loop time of 0.148404 on 1 procs for 214 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 = -389.433140304 -389.43354524 -389.43354524 Force two-norm initial, final = 0.13641 8.77267e-06 Force max component initial, final = 0.0867132 3.32476e-06 Final line search alpha, max atom move = 1 3.32476e-06 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1182 | 0.1182 | 0.1182 | 0.0 | 79.65 Neigh | 0.0091236 | 0.0091236 | 0.0091236 | 0.0 | 6.15 Comm | 0.0052052 | 0.0052052 | 0.0052052 | 0.0 | 3.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.18 Other | | 0.01557 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 1242714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242714 -389.41806 -389.41806 83.068858 128.57023 73.635656 47.00069 -389.41806 0 1242800 -389.41882 -389.41882 -11.612475 -22.417251 -2.0767095 -10.343466 -389.41882 0 1242900 -389.41882 -389.41882 -0.049144203 -0.076636273 0.058978436 -0.12977477 -389.41882 0 1243000 -389.41882 -389.41882 -0.076849604 -0.27226746 0.019724283 0.021994364 -389.41882 0 1243100 -389.41882 -389.41882 -0.086656894 -0.23306722 -0.049967444 0.023063978 -389.41882 0 1243200 -389.41882 -389.41882 -0.013443577 -0.015692605 -0.062336489 0.037698362 -389.41882 0 1243274 -389.41882 -389.41882 -0.019083889 -0.028932172 -0.044208069 0.015888574 -389.41882 0 Loop time of 0.353354 on 1 procs for 560 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 = -389.418062037 -389.418824068 -389.418824068 Force two-norm initial, final = 0.205887 7.02552e-05 Force max component initial, final = 0.155445 5.34583e-05 Final line search alpha, max atom move = 1 5.34583e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28874 | 0.28874 | 0.28874 | 0.0 | 81.71 Neigh | 0.015187 | 0.015187 | 0.015187 | 0.0 | 4.30 Comm | 0.012242 | 0.012242 | 0.012242 | 0.0 | 3.46 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.14 Other | | 0.03658 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 1243274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243274 -389.40279 -389.40279 137.61101 200.55645 89.418909 122.85767 -389.40279 0 1243300 -389.40392 -389.40392 -4.0942837 20.219175 -8.8147786 -23.687248 -389.40392 0 1243400 -389.40399 -389.40399 -0.72065562 -0.54055824 -0.79909113 -0.8223175 -389.40399 0 1243500 -389.40399 -389.40399 -0.30659081 -0.50608987 -0.011917602 -0.40176497 -389.40399 0 1243600 -389.40399 -389.40399 -0.28122897 -0.36312885 -0.51120317 0.030645106 -389.40399 0 1243700 -389.40399 -389.40399 -0.11201122 -0.14083251 -0.012853269 -0.18234789 -389.40399 0 1243800 -389.40399 -389.40399 -0.031776907 0.011243252 -0.18150202 0.074928052 -389.40399 0 1243900 -389.40399 -389.40399 -0.14865516 -0.18537326 -0.15139082 -0.1092014 -389.40399 0 1244000 -389.40399 -389.40399 0.0067325327 0.015950728 0.067241113 -0.062994243 -389.40399 0 1244097 -389.40399 -389.40399 -0.00043673033 -0.0022185676 0.00044927355 0.00045910302 -389.40399 0 Loop time of 0.497584 on 1 procs for 823 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 = -389.402786046 -389.403990876 -389.403990876 Force two-norm initial, final = 0.320365 2.82694e-06 Force max component initial, final = 0.242522 2.6831e-06 Final line search alpha, max atom move = 1 2.6831e-06 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41974 | 0.41974 | 0.41974 | 0.0 | 84.36 Neigh | 0.0075216 | 0.0075216 | 0.0075216 | 0.0 | 1.51 Comm | 0.016614 | 0.016614 | 0.016614 | 0.0 | 3.34 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.14 Other | | 0.05291 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 1244097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244097 -389.38958 -389.38958 138.34687 188.91274 79.565423 146.56244 -389.38958 0 1244100 -389.38974 -389.38974 311.47898 311.24021 322.49589 300.70084 -389.38974 0 1244200 -389.39076 -389.39076 -1.5109308 -1.5808761 -1.4914865 -1.4604298 -389.39076 0 1244300 -389.39076 -389.39076 -0.10797891 0.079632192 -0.3058972 -0.097671732 -389.39076 0 1244400 -389.39076 -389.39076 -0.15596251 -0.054741396 -0.27788669 -0.13525943 -389.39076 0 1244500 -389.39076 -389.39076 -0.12125313 -0.12037249 -0.16193609 -0.081450821 -389.39076 0 1244539 -389.39076 -389.39076 -0.0088357365 -0.0088429501 -0.011923828 -0.0057404318 -389.39076 0 Loop time of 0.307392 on 1 procs for 442 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 = -389.38958106 -389.390762218 -389.390762218 Force two-norm initial, final = 0.320544 2.28874e-05 Force max component initial, final = 0.228506 1.44277e-05 Final line search alpha, max atom move = 1 1.44277e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24955 | 0.24955 | 0.24955 | 0.0 | 81.18 Neigh | 0.012952 | 0.012952 | 0.012952 | 0.0 | 4.21 Comm | 0.010874 | 0.010874 | 0.010874 | 0.0 | 3.54 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.14 Other | | 0.03351 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 1244539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244539 -389.37536 -389.37536 65.486364 55.90122 29.186735 111.37114 -389.37536 0 1244600 -389.37606 -389.37606 -27.367254 -24.680475 -28.813276 -28.60801 -389.37606 0 1244700 -389.37608 -389.37608 -0.30597923 -0.5395994 -0.19691513 -0.18142317 -389.37608 0 1244800 -389.37608 -389.37608 -0.25848331 -0.10782998 -0.22616028 -0.44145967 -389.37608 0 1244900 -389.37608 -389.37608 -0.060360736 -0.047303648 -0.06049411 -0.073284451 -389.37608 0 1244987 -389.37608 -389.37608 -0.00038047747 0.0023875758 -0.0055428694 0.0020138612 -389.37608 0 Loop time of 0.283673 on 1 procs for 448 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.375361467 -389.376078007 -389.376078007 Force two-norm initial, final = 0.174237 1.07936e-05 Force max component initial, final = 0.134749 6.7077e-06 Final line search alpha, max atom move = 1 6.7077e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22568 | 0.22568 | 0.22568 | 0.0 | 79.56 Neigh | 0.01884 | 0.01884 | 0.01884 | 0.0 | 6.64 Comm | 0.010118 | 0.010118 | 0.010118 | 0.0 | 3.57 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.13 Other | | 0.0286 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244987 -389.35758 -389.35758 70.707061 62.944333 25.653037 123.52381 -389.35758 0 1245000 -389.35816 -389.35816 9.1314677 9.937471 7.2023229 10.254609 -389.35816 0 1245100 -389.35828 -389.35828 0.13913046 -0.11382877 0.42070595 0.11051421 -389.35828 0 1245200 -389.35828 -389.35828 -0.18956339 -0.25744326 -0.061229888 -0.25001703 -389.35828 0 1245300 -389.35828 -389.35828 -0.049217475 -0.087573145 -0.039644731 -0.020434549 -389.35828 0 1245400 -389.35828 -389.35828 -0.012286335 0.051071037 -0.053813321 -0.03411672 -389.35828 0 1245500 -389.35828 -389.35828 -0.0036468008 -0.0032538979 -0.0013035305 -0.0063829738 -389.35828 0 1245581 -389.35828 -389.35828 5.3678547e-05 5.7145132e-05 7.9518073e-05 2.4372437e-05 -389.35828 0 Loop time of 0.436476 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 = -389.357583162 -389.358284519 -389.358284519 Force two-norm initial, final = 0.187214 1.2662e-07 Force max component initial, final = 0.149475 9.62467e-08 Final line search alpha, max atom move = 1 9.62467e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35784 | 0.35784 | 0.35784 | 0.0 | 81.98 Neigh | 0.013932 | 0.013932 | 0.013932 | 0.0 | 3.19 Comm | 0.015131 | 0.015131 | 0.015131 | 0.0 | 3.47 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.14 Other | | 0.04884 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 1245581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245581 -389.33842 -389.33842 94.941422 116.17543 28.511303 140.13754 -389.33842 0 1245600 -389.33904 -389.33904 23.233737 18.086922 32.334369 19.279921 -389.33904 0 1245700 -389.33917 -389.33917 -5.1098221 -4.5036715 -6.1151913 -4.7106035 -389.33917 0 1245800 -389.33918 -389.33918 -0.44368195 -0.50262159 -0.39884179 -0.42958247 -389.33918 0 1245900 -389.33918 -389.33918 -0.00096234574 0.00055735074 -0.0016330452 -0.0018113428 -389.33918 0 1246000 -389.33918 -389.33918 3.1538326e-06 1.0091918e-06 3.1670833e-06 5.2852226e-06 -389.33918 0 1246008 -389.33918 -389.33918 1.8792272e-07 4.0391468e-06 1.5300218e-06 -5.0054004e-06 -389.33918 0 Loop time of 0.287396 on 1 procs for 427 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 = -389.338418032 -389.339175701 -389.339175701 Force two-norm initial, final = 0.235551 2.32267e-08 Force max component initial, final = 0.169608 6.05783e-09 Final line search alpha, max atom move = 1 6.05783e-09 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23628 | 0.23628 | 0.23628 | 0.0 | 82.21 Neigh | 0.0098126 | 0.0098126 | 0.0098126 | 0.0 | 3.41 Comm | 0.0099618 | 0.0099618 | 0.0099618 | 0.0 | 3.47 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.15 Other | | 0.03083 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 1246008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246008 -389.32093 -389.32093 117.06516 191.8263 5.7561385 153.61304 -389.32093 0 1246100 -389.32176 -389.32176 0.56096357 1.2916318 -1.6565392 2.0477981 -389.32176 0 1246200 -389.32176 -389.32176 0.024863949 0.71392293 -0.12404615 -0.51528494 -389.32176 0 1246300 -389.32176 -389.32176 -0.28764321 -0.12548375 -0.36144503 -0.37600086 -389.32176 0 1246400 -389.32176 -389.32176 0.00064537131 0.00082468385 0.00053952143 0.00057190866 -389.32176 0 1246500 -389.32176 -389.32176 1.3843992e-09 -7.5181447e-09 7.6192759e-09 4.0520663e-09 -389.32176 0 1246574 -389.32176 -389.32176 3.166623e-08 3.2184524e-08 3.4276238e-08 2.8537929e-08 -389.32176 0 Loop time of 0.35277 on 1 procs for 566 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 = -389.32092682 -389.321764479 -389.321764479 Force two-norm initial, final = 0.306064 6.75127e-11 Force max component initial, final = 0.232219 4.15139e-11 Final line search alpha, max atom move = 1 4.15139e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29447 | 0.29447 | 0.29447 | 0.0 | 83.47 Neigh | 0.0082805 | 0.0082805 | 0.0082805 | 0.0 | 2.35 Comm | 0.011907 | 0.011907 | 0.011907 | 0.0 | 3.38 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.15 Other | | 0.0375 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 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 : 1246574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246574 -389.30955 -389.30955 135.8397 275.38047 -36.324 168.46264 -389.30955 0 1246600 -389.31027 -389.31027 -4.5248265 2.3424178 -25.911434 9.9945367 -389.31027 0 1246700 -389.31051 -389.31051 -3.6258207 -5.4143775 -2.0725684 -3.3905162 -389.31051 0 1246800 -389.31051 -389.31051 1.3943759 2.9406388 -0.88616536 2.1286544 -389.31051 0 1246900 -389.31052 -389.31052 0.010094131 0.1231472 -0.027118786 -0.065746021 -389.31052 0 1247000 -389.31052 -389.31052 -0.04374189 -0.043563578 -0.044282733 -0.04337936 -389.31052 0 1247100 -389.31052 -389.31052 -0.0024183546 -0.0023907617 -0.0025146218 -0.0023496803 -389.31052 0 1247200 -389.31052 -389.31052 -3.8510343e-06 3.4353462e-07 -3.1499385e-06 -8.746699e-06 -389.31052 0 1247245 -389.31052 -389.31052 -2.5058803e-06 -3.3013018e-07 1.1808724e-06 -8.3683832e-06 -389.31052 0 Loop time of 0.404119 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.309546196 -389.310515134 -389.310515134 Force two-norm initial, final = 0.398523 1.03333e-08 Force max component initial, final = 0.333467 1.01331e-08 Final line search alpha, max atom move = 1 1.01331e-08 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33231 | 0.33231 | 0.33231 | 0.0 | 82.23 Neigh | 0.016276 | 0.016276 | 0.016276 | 0.0 | 4.03 Comm | 0.014012 | 0.014012 | 0.014012 | 0.0 | 3.47 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.14 Other | | 0.04085 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 1247245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247245 -389.30685 -389.30685 101.57925 202.1619 -52.015786 154.59163 -389.30685 0 1247300 -389.30745 -389.30745 -3.4720614 -0.24620951 -7.4706193 -2.6993554 -389.30745 0 1247400 -389.30755 -389.30755 4.1740264 4.3236243 1.2178356 6.9806192 -389.30755 0 1247500 -389.30755 -389.30755 0.94431339 1.0661193 0.44489913 1.3219217 -389.30755 0 1247600 -389.30756 -389.30756 -0.21121893 -1.732383 0.67743835 0.42128785 -389.30756 0 1247700 -389.30756 -389.30756 0.11042972 -0.25291787 0.13532656 0.44888047 -389.30756 0 1247800 -389.30756 -389.30756 -0.00031314445 -0.007761047 -0.0080873768 0.01490899 -389.30756 0 1247900 -389.30756 -389.30756 -0.0038777151 -0.030002149 0.017822578 0.0005464256 -389.30756 0 1248000 -389.30756 -389.30756 -0.0011165652 -0.0021858521 0.0005072675 -0.0016711109 -389.30756 0 1248060 -389.30756 -389.30756 0.00030043229 0.00036450344 0.00028562921 0.00025116423 -389.30756 0 Loop time of 0.53856 on 1 procs for 815 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 = -389.306846298 -389.307558817 -389.307558817 Force two-norm initial, final = 0.317526 6.63344e-07 Force max component initial, final = 0.244902 4.41678e-07 Final line search alpha, max atom move = 1 4.41678e-07 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43319 | 0.43319 | 0.43319 | 0.0 | 80.44 Neigh | 0.028673 | 0.028673 | 0.028673 | 0.0 | 5.32 Comm | 0.019241 | 0.019241 | 0.019241 | 0.0 | 3.57 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.14 Other | | 0.05658 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1248060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248060 -389.30753 -389.30753 29.112429 5.2774877 -38.342143 120.40194 -389.30753 0 1248100 -389.30775 -389.30775 -4.4486505 -0.3556394 -8.1106148 -4.8796972 -389.30775 0 1248200 -389.30788 -389.30788 0.25594375 1.5994606 2.0786113 -2.9102407 -389.30788 0 1248300 -389.30788 -389.30788 -0.080034175 -0.20469467 0.0055178391 -0.040925695 -389.30788 0 1248400 -389.30788 -389.30788 -0.80368509 -0.8716602 -0.81217055 -0.72722452 -389.30788 0 1248500 -389.30788 -389.30788 0.0025802996 -0.0053837342 0.014732857 -0.0016082239 -389.30788 0 1248600 -389.30788 -389.30788 4.570089e-07 2.1380752e-05 -1.1815804e-05 -8.1939216e-06 -389.30788 0 1248700 -389.30788 -389.30788 -8.0255431e-07 -2.031225e-06 -1.0697058e-06 6.9326782e-07 -389.30788 0 1248735 -389.30788 -389.30788 -1.2264688e-07 -1.8304683e-07 -1.1905446e-07 -6.5839344e-08 -389.30788 0 Loop time of 0.456329 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 = -389.307528051 -389.307880891 -389.307880891 Force two-norm initial, final = 0.154204 8.03131e-10 Force max component initial, final = 0.145912 2.21915e-10 Final line search alpha, max atom move = 1 2.21915e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36537 | 0.36537 | 0.36537 | 0.0 | 80.07 Neigh | 0.025793 | 0.025793 | 0.025793 | 0.0 | 5.65 Comm | 0.016392 | 0.016392 | 0.016392 | 0.0 | 3.59 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.14 Other | | 0.04802 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14409 ave 14409 max 14409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14409 Ave neighs/atom = 124.216 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 : 1248735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248735 -389.3092 -389.3092 50.706587 25.446861 -7.8477806 134.52068 -389.3092 0 1248800 -389.30948 -389.30948 -12.88672 -15.866791 -10.035688 -12.757682 -389.30948 0 1248900 -389.30956 -389.30956 -0.91992718 -1.3156423 -1.6016104 0.15747111 -389.30956 0 1249000 -389.30956 -389.30956 -2.7790279 -4.6636181 -1.3208754 -2.3525902 -389.30956 0 1249100 -389.30957 -389.30957 2.9386086 -0.92988011 5.5101807 4.2355252 -389.30957 0 1249200 -389.30957 -389.30957 1.1897907 0.40091322 1.3350798 1.833379 -389.30957 0 1249300 -389.30957 -389.30957 1.0597948 0.021496676 0.58068731 2.5772004 -389.30957 0 1249400 -389.30957 -389.30957 0.53479246 -0.12231253 0.99821003 0.72847988 -389.30957 0 1249500 -389.30957 -389.30957 -0.046426674 -0.020779955 -0.037312694 -0.081187372 -389.30957 0 1249600 -389.30957 -389.30957 -0.14596971 -0.23812871 0.043782785 -0.24356321 -389.30957 0 1249700 -389.30957 -389.30957 -0.037147378 -0.10319223 0.011414115 -0.019664019 -389.30957 0 1249800 -389.30957 -389.30957 -0.0064955707 0.041047935 0.073732864 -0.13426751 -389.30957 0 1249887 -389.30957 -389.30957 -0.00036098889 -0.00060695302 0.00069153163 -0.0011675453 -389.30957 0 Loop time of 0.770849 on 1 procs for 1152 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 = -389.309195751 -389.309567133 -389.309567133 Force two-norm initial, final = 0.166983 1.84924e-06 Force max component initial, final = 0.163064 1.41491e-06 Final line search alpha, max atom move = 1 1.41491e-06 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63264 | 0.63264 | 0.63264 | 0.0 | 82.07 Neigh | 0.02404 | 0.02404 | 0.02404 | 0.0 | 3.12 Comm | 0.02724 | 0.02724 | 0.02724 | 0.0 | 3.53 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.03 Modify | 0.0011282 | 0.0011282 | 0.0011282 | 0.0 | 0.15 Other | | 0.08556 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14382 Ave neighs/atom = 123.983 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 : 1249887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249887 -389.31194 -389.31194 41.744535 42.990148 17.212428 65.031029 -389.31194 0 1249900 -389.31196 -389.31196 1.3536303 1.3425493 1.178568 1.5397736 -389.31196 0 1250000 -389.31199 -389.31199 -0.056956766 0.033397189 -0.097195331 -0.10707216 -389.31199 0 1250100 -389.31199 -389.31199 -0.1192373 -0.12564919 -0.11924339 -0.11281932 -389.31199 0 1250200 -389.31199 -389.31199 -0.055106528 -0.058303763 -0.056122357 -0.050893464 -389.31199 0 1250300 -389.31199 -389.31199 -0.00011272703 -0.0004412536 0.00016020223 -5.7129719e-05 -389.31199 0 1250400 -389.31199 -389.31199 5.5084199e-05 5.2988105e-05 5.9932572e-05 5.2331922e-05 -389.31199 0 1250500 -389.31199 -389.31199 -9.337667e-10 -3.5027303e-08 2.4223747e-08 8.0022554e-09 -389.31199 0 1250600 -389.31199 -389.31199 -1.4389972e-09 1.6171023e-09 -6.2614534e-09 3.2735953e-10 -389.31199 0 1250700 -389.31199 -389.31199 -2.2972035e-09 -2.1439303e-09 -2.4138546e-09 -2.3338257e-09 -389.31199 0 1250717 -389.31199 -389.31199 2.6926847e-09 6.0191854e-09 3.2934509e-09 -1.234582e-09 -389.31199 0 Loop time of 0.567993 on 1 procs for 830 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.311943993 -389.311993488 -389.311993488 Force two-norm initial, final = 0.0970451 8.51872e-12 Force max component initial, final = 0.0788518 7.29923e-12 Final line search alpha, max atom move = 1 7.29923e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47024 | 0.47024 | 0.47024 | 0.0 | 82.79 Neigh | 0.013156 | 0.013156 | 0.013156 | 0.0 | 2.32 Comm | 0.019664 | 0.019664 | 0.019664 | 0.0 | 3.46 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.15 Other | | 0.06395 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14382 Ave neighs/atom = 123.983 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 : 1250717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250717 -389.31444 -389.31444 -52.641002 -70.829671 10.93379 -98.027127 -389.31444 0 1250800 -389.31463 -389.31463 -3.4497198 -3.9477084 -3.0030158 -3.3984353 -389.31463 0 1250900 -389.31463 -389.31463 -0.7242641 -1.0606128 -0.65943386 -0.45274567 -389.31463 0 1251000 -389.31463 -389.31463 -0.4296644 -0.32496995 -0.18942449 -0.77459877 -389.31463 0 1251100 -389.31463 -389.31463 0.0017854331 -0.0012829039 -0.015218869 0.021858073 -389.31463 0 1251187 -389.31463 -389.31463 0.0010976335 0.014115061 -0.0015891518 -0.0092330083 -389.31463 0 Loop time of 0.322458 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 = -389.314435229 -389.314632965 -389.314632965 Force two-norm initial, final = 0.149331 2.23076e-05 Force max component initial, final = 0.118873 1.71147e-05 Final line search alpha, max atom move = 1 1.71147e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26337 | 0.26337 | 0.26337 | 0.0 | 81.68 Neigh | 0.011851 | 0.011851 | 0.011851 | 0.0 | 3.68 Comm | 0.011346 | 0.011346 | 0.011346 | 0.0 | 3.52 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.14 Other | | 0.03534 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14382 Ave neighs/atom = 123.983 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 : 1251187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251187 -389.32096 -389.32096 -194.56292 -289.88196 -26.587435 -267.21936 -389.32096 0 1251200 -389.32183 -389.32183 -1.2070535 -23.227058 13.885453 5.7204446 -389.32183 0 1251300 -389.32237 -389.32237 -10.209712 8.5819907 -23.470761 -15.740366 -389.32237 0 1251400 -389.32238 -389.32238 -1.8165322 -1.812647 -1.3478047 -2.289145 -389.32238 0 1251500 -389.32238 -389.32238 -0.97144232 -1.4641234 -0.48297133 -0.9672322 -389.32238 0 1251600 -389.32238 -389.32238 0.032525725 0.038247334 0.043105532 0.016224308 -389.32238 0 1251700 -389.32238 -389.32238 0.039772403 0.05536271 0.051412922 0.012541577 -389.32238 0 1251800 -389.32238 -389.32238 0.0013909333 -0.0035958404 0.0072304256 0.00053821453 -389.32238 0 1251821 -389.32238 -389.32238 -0.0039206135 -0.0046792552 0.0069909576 -0.014073543 -389.32238 0 Loop time of 0.426157 on 1 procs for 634 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 = -389.320959858 -389.322383275 -389.322383275 Force two-norm initial, final = 0.483562 2.90593e-05 Force max component initial, final = 0.351472 1.7065e-05 Final line search alpha, max atom move = 1 1.7065e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35018 | 0.35018 | 0.35018 | 0.0 | 82.17 Neigh | 0.014082 | 0.014082 | 0.014082 | 0.0 | 3.30 Comm | 0.014815 | 0.014815 | 0.014815 | 0.0 | 3.48 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.14 Other | | 0.04636 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14409 ave 14409 max 14409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14409 Ave neighs/atom = 124.216 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 : 1251821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251821 -389.33516 -389.33516 -206.26094 -253.47644 -53.510958 -311.79542 -389.33516 0 1251900 -389.33708 -389.33708 7.8076494 -26.16302 26.952179 22.633789 -389.33708 0 1252000 -389.33716 -389.33716 -0.1590141 -0.14804357 0.27271813 -0.60171685 -389.33716 0 1252100 -389.33716 -389.33716 -0.13300999 0.037470802 -0.21608832 -0.22041245 -389.33716 0 1252200 -389.33716 -389.33716 -0.16582991 -0.16341723 -0.46936922 0.13529671 -389.33716 0 1252300 -389.33716 -389.33716 0.0010571971 -0.014073584 -0.0088404498 0.026085625 -389.33716 0 1252344 -389.33716 -389.33716 -0.0075021515 0.0049392998 -0.00082059458 -0.02662516 -389.33716 0 Loop time of 0.421433 on 1 procs for 523 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.335164839 -389.337163968 -389.337163968 Force two-norm initial, final = 0.497378 3.77074e-05 Force max component initial, final = 0.37786 3.22728e-05 Final line search alpha, max atom move = 1 3.22728e-05 Iterations, force evaluations = 523 1045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32134 | 0.32134 | 0.32134 | 0.0 | 76.25 Neigh | 0.032766 | 0.032766 | 0.032766 | 0.0 | 7.77 Comm | 0.014524 | 0.014524 | 0.014524 | 0.0 | 3.45 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.13 Other | | 0.05215 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 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 : 1252344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252344 -389.35355 -389.35355 -169.93948 -153.16118 -53.381666 -303.27559 -389.35355 0 1252400 -389.35516 -389.35516 -7.8006701 -9.2347523 -9.8940812 -4.2731768 -389.35516 0 1252500 -389.35539 -389.35539 -1.2723443 1.460883 0.00087208422 -5.278788 -389.35539 0 1252600 -389.35539 -389.35539 -0.10278775 -0.098216666 -0.10730503 -0.10284154 -389.35539 0 1252700 -389.35539 -389.35539 3.0679104e-05 8.4471532e-06 4.5680879e-05 3.7909278e-05 -389.35539 0 1252743 -389.35539 -389.35539 -8.1211444e-06 7.3317111e-05 1.8605901e-06 -9.9541134e-05 -389.35539 0 Loop time of 0.273913 on 1 procs for 399 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 = -389.353545561 -389.355390094 -389.355390094 Force two-norm initial, final = 0.424016 2.03513e-07 Force max component initial, final = 0.367335 1.20596e-07 Final line search alpha, max atom move = 1 1.20596e-07 Iterations, force evaluations = 399 797 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19766 | 0.19766 | 0.19766 | 0.0 | 72.16 Neigh | 0.039905 | 0.039905 | 0.039905 | 0.0 | 14.57 Comm | 0.010831 | 0.010831 | 0.010831 | 0.0 | 3.95 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.11 Other | | 0.02514 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 122 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252743 -389.37176 -389.37176 -142.42307 -89.305655 -43.664089 -294.29946 -389.37176 0 1252800 -389.3733 -389.3733 -8.3437222 -5.6941677 -4.2421229 -15.094876 -389.3733 0 1252900 -389.37343 -389.37343 1.7636609 1.4391704 2.2635341 1.5882781 -389.37343 0 1253000 -389.37343 -389.37343 0.25745569 0.30903505 0.23902914 0.22430286 -389.37343 0 1253100 -389.37343 -389.37343 0.02389965 0.02965693 0.017337921 0.024704098 -389.37343 0 1253200 -389.37343 -389.37343 -0.0078642871 -0.0087613159 -0.0082040342 -0.0066275111 -389.37343 0 1253300 -389.37343 -389.37343 -0.00014311492 -0.00016077871 -0.00013035837 -0.00013820767 -389.37343 0 1253400 -389.37343 -389.37343 -9.0129002e-08 5.0158541e-07 -2.1727663e-07 -5.5469579e-07 -389.37343 0 1253500 -389.37343 -389.37343 7.4663707e-08 7.2813251e-08 8.0251907e-08 7.0925963e-08 -389.37343 0 1253600 -389.37343 -389.37343 -2.6005574e-09 -4.86821e-09 -1.010991e-09 -1.9224711e-09 -389.37343 0 1253673 -389.37343 -389.37343 -3.3013508e-09 -3.8713952e-09 -2.0772416e-09 -3.9554155e-09 -389.37343 0 Loop time of 0.586678 on 1 procs for 930 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 = -389.371764914 -389.37343299 -389.37343299 Force two-norm initial, final = 0.384796 7.22251e-12 Force max component initial, final = 0.356301 4.78993e-12 Final line search alpha, max atom move = 1 4.78993e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47766 | 0.47766 | 0.47766 | 0.0 | 81.42 Neigh | 0.025137 | 0.025137 | 0.025137 | 0.0 | 4.28 Comm | 0.020809 | 0.020809 | 0.020809 | 0.0 | 3.55 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.03 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.14 Other | | 0.06211 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14487 ave 14487 max 14487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14487 Ave neighs/atom = 124.888 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 : 1253673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253673 -389.38713 -389.38713 -131.21617 -65.228133 -37.578701 -290.84169 -389.38713 0 1253700 -389.3884 -389.3884 -10.514507 -25.524325 -19.460644 13.441449 -389.3884 0 1253800 -389.38876 -389.38876 8.1836601 5.3521712 7.7721446 11.426664 -389.38876 0 1253900 -389.38876 -389.38876 0.23356571 0.11790237 -0.021493572 0.60428832 -389.38876 0 1254000 -389.38876 -389.38876 0.047750342 -0.069964014 0.10905835 0.10415669 -389.38876 0 1254100 -389.38876 -389.38876 -0.00043894772 -0.0020687034 0.0018033218 -0.0010514615 -389.38876 0 Loop time of 0.286648 on 1 procs for 427 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 = -389.387129329 -389.388764479 -389.388764479 Force two-norm initial, final = 0.373472 3.75635e-06 Force max component initial, final = 0.351986 2.50249e-06 Final line search alpha, max atom move = 1 2.50249e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21403 | 0.21403 | 0.21403 | 0.0 | 74.67 Neigh | 0.033273 | 0.033273 | 0.033273 | 0.0 | 11.61 Comm | 0.01109 | 0.01109 | 0.01109 | 0.0 | 3.87 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.13 Other | | 0.02782 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 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 : 1254100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254100 -389.39991 -389.39991 -199.26193 -185.68009 -78.454477 -333.65124 -389.39991 0 1254200 -389.40217 -389.40217 2.8149082 4.143729 -0.42801282 4.7290083 -389.40217 0 1254300 -389.40219 -389.40219 -2.5936046 -3.010802 -2.5569351 -2.2130766 -389.40219 0 1254400 -389.4022 -389.4022 -0.62403726 -0.72609017 -0.54451652 -0.60150509 -389.4022 0 1254500 -389.4022 -389.4022 -0.15198778 0.15367134 -0.30738212 -0.30225255 -389.4022 0 1254600 -389.4022 -389.4022 0.0058264201 0.003066688 0.013563599 0.00084897328 -389.4022 0 1254658 -389.4022 -389.4022 0.0011579611 -0.011238149 0.031608668 -0.016896635 -389.4022 0 Loop time of 0.37495 on 1 procs for 558 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 = -389.399911887 -389.402197223 -389.402197223 Force two-norm initial, final = 0.483134 4.71713e-05 Force max component initial, final = 0.403665 3.822e-05 Final line search alpha, max atom move = 1 3.822e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28531 | 0.28531 | 0.28531 | 0.0 | 76.09 Neigh | 0.037488 | 0.037488 | 0.037488 | 0.0 | 10.00 Comm | 0.014174 | 0.014174 | 0.014174 | 0.0 | 3.78 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.13 Other | | 0.0374 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14463 ave 14463 max 14463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14463 Ave neighs/atom = 124.681 Neighbor list builds = 102 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 : 1254658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254658 -389.41479 -389.41479 -254.09798 -258.13716 -102.22411 -401.93268 -389.41479 0 1254700 -389.41799 -389.41799 -18.302774 -13.498951 -21.787622 -19.621748 -389.41799 0 1254800 -389.41843 -389.41843 -7.9523257 -10.692013 -15.135093 1.9701294 -389.41843 0 1254900 -389.41844 -389.41844 0.69610209 1.2479029 0.28848934 0.55191399 -389.41844 0 1255000 -389.41844 -389.41844 0.096300894 0.1579764 0.0079009059 0.12302538 -389.41844 0 1255100 -389.41844 -389.41844 -0.056826058 -0.05968482 -0.033342474 -0.077450881 -389.41844 0 1255140 -389.41844 -389.41844 -0.0029343772 0.0022247718 -0.009677801 -0.0013501025 -389.41844 0 Loop time of 0.330218 on 1 procs for 482 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 = -389.414791136 -389.41844188 -389.41844188 Force two-norm initial, final = 0.602997 1.25997e-05 Force max component initial, final = 0.486064 1.16933e-05 Final line search alpha, max atom move = 1 1.16933e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25893 | 0.25893 | 0.25893 | 0.0 | 78.41 Neigh | 0.024075 | 0.024075 | 0.024075 | 0.0 | 7.29 Comm | 0.012114 | 0.012114 | 0.012114 | 0.0 | 3.67 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.13 Other | | 0.03456 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14507 ave 14507 max 14507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14507 Ave neighs/atom = 125.06 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 : 1255140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255140 -389.43669 -389.43669 -326.292 -246.00524 -91.310262 -641.56048 -389.43669 0 1255200 -389.44317 -389.44317 24.207133 85.624617 1.4785969 -14.481817 -389.44317 0 1255300 -389.44462 -389.44462 -6.744883 -2.7793186 -11.778738 -5.6765924 -389.44462 0 1255400 -389.44477 -389.44477 0.069841989 0.24820865 0.34220725 -0.38088993 -389.44477 0 1255500 -389.44478 -389.44478 -0.27993962 -0.17910733 -0.40838996 -0.25232156 -389.44478 0 1255600 -389.44478 -389.44478 -0.0038696004 0.023556193 0.028149923 -0.063314917 -389.44478 0 1255700 -389.44478 -389.44478 0.0029862623 0.022698337 0.0063926371 -0.020132188 -389.44478 0 1255800 -389.44478 -389.44478 0.046599506 0.043336978 0.057544841 0.038916698 -389.44478 0 1255852 -389.44478 -389.44478 0.0079464184 0.0066959778 0.010129049 0.0070142283 -389.44478 0 Loop time of 0.459524 on 1 procs for 712 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.436687661 -389.444775904 -389.444775904 Force two-norm initial, final = 0.849756 1.7477e-05 Force max component initial, final = 0.775353 1.22245e-05 Final line search alpha, max atom move = 1 1.22245e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35583 | 0.35583 | 0.35583 | 0.0 | 77.43 Neigh | 0.040578 | 0.040578 | 0.040578 | 0.0 | 8.83 Comm | 0.017009 | 0.017009 | 0.017009 | 0.0 | 3.70 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.13 Other | | 0.0454 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14585 ave 14585 max 14585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14585 Ave neighs/atom = 125.733 Neighbor list builds = 121 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 : 1255852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255852 -389.47291 -389.47291 -302.53191 -166.20254 -107.06949 -634.32371 -389.47291 0 1255900 -389.47807 -389.47807 -6.3094523 -7.3636854 -4.5588934 -7.0057781 -389.47807 0 1256000 -389.47869 -389.47869 4.3011594 3.3089128 3.3258798 6.2686856 -389.47869 0 1256100 -389.47869 -389.47869 -0.76618884 0.42511306 -0.54773027 -2.1759493 -389.47869 0 1256200 -389.47869 -389.47869 -1.0241636 -1.5958483 -0.48455186 -0.99209072 -389.47869 0 1256300 -389.47869 -389.47869 0.13248801 0.34002881 0.46455869 -0.40712346 -389.47869 0 1256400 -389.47869 -389.47869 0.19979343 0.5620139 -0.077856145 0.11522254 -389.47869 0 1256500 -389.47869 -389.47869 0.22479684 -0.068908243 0.45030498 0.29299379 -389.47869 0 1256600 -389.47869 -389.47869 -0.073769906 -0.018207651 -0.0065167174 -0.19658535 -389.47869 0 1256700 -389.47869 -389.47869 -0.0025328893 0.0079498925 0.012197032 -0.027745592 -389.47869 0 1256800 -389.47869 -389.47869 3.2691474e-05 3.345006e-05 5.4042388e-05 1.0581974e-05 -389.47869 0 1256815 -389.47869 -389.47869 7.6942235e-05 8.2643909e-05 8.026888e-05 6.7913917e-05 -389.47869 0 Loop time of 0.586089 on 1 procs for 963 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 = -389.472912782 -389.478690078 -389.478690078 Force two-norm initial, final = 0.815062 1.63593e-07 Force max component initial, final = 0.765879 9.96958e-08 Final line search alpha, max atom move = 1 9.96958e-08 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47742 | 0.47742 | 0.47742 | 0.0 | 81.46 Neigh | 0.026194 | 0.026194 | 0.026194 | 0.0 | 4.47 Comm | 0.020604 | 0.020604 | 0.020604 | 0.0 | 3.52 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.03 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.14 Other | | 0.06091 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 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 : 1256815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256815 -389.50621 -389.50621 -248.53645 -126.55373 -126.13199 -492.92362 -389.50621 0 1256900 -389.50939 -389.50939 -8.6698396 -4.6698589 15.452877 -36.792537 -389.50939 0 1257000 -389.50942 -389.50942 1.7042413 1.5269168 0.75915206 2.8266552 -389.50942 0 1257100 -389.50942 -389.50942 1.1123465 1.5751658 0.11227629 1.6495973 -389.50942 0 1257200 -389.50942 -389.50942 -0.71446569 -1.0183269 -1.7124632 0.58739299 -389.50942 0 1257300 -389.50942 -389.50942 0.49307086 0.39957103 0.53957959 0.54006197 -389.50942 0 1257400 -389.50942 -389.50942 0.012251213 -0.0073905275 0.081935707 -0.037791541 -389.50942 0 1257421 -389.50942 -389.50942 -0.0098675213 -0.0083374875 -0.010567303 -0.010697774 -389.50942 0 Loop time of 0.364248 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 = -389.506209192 -389.509424728 -389.509424728 Force two-norm initial, final = 0.644526 2.70013e-05 Force max component initial, final = 0.594759 1.29105e-05 Final line search alpha, max atom move = 1 1.29105e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2969 | 0.2969 | 0.2969 | 0.0 | 81.51 Neigh | 0.016374 | 0.016374 | 0.016374 | 0.0 | 4.50 Comm | 0.012901 | 0.012901 | 0.012901 | 0.0 | 3.54 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.14 Other | | 0.03749 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 55 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257421 -389.53048 -389.53048 -252.71521 -191.00762 -189.21075 -377.92725 -389.53048 0 1257500 -389.53229 -389.53229 38.278387 19.039142 65.506518 30.2895 -389.53229 0 1257600 -389.53237 -389.53237 0.21523737 0.50659037 -0.15148876 0.2906105 -389.53237 0 1257700 -389.53237 -389.53237 -0.42163489 -0.40514203 -0.099188147 -0.76057448 -389.53237 0 1257800 -389.53237 -389.53237 0.0180159 0.59955836 0.0301556 -0.57566626 -389.53237 0 1257900 -389.53237 -389.53237 -0.023465798 0.0031841954 -0.0049162047 -0.068665385 -389.53237 0 1258000 -389.53237 -389.53237 5.8996176e-05 8.0495141e-05 9.7591561e-05 -1.0981727e-06 -389.53237 0 1258100 -389.53237 -389.53237 3.7645922e-07 9.7167681e-08 -1.3825625e-06 2.4147725e-06 -389.53237 0 1258200 -389.53237 -389.53237 -3.1984686e-08 -1.5681716e-07 5.1843337e-08 9.0197641e-09 -389.53237 0 1258300 -389.53237 -389.53237 -1.4120128e-08 3.1757251e-08 -4.1734707e-08 -3.2382929e-08 -389.53237 0 1258337 -389.53237 -389.53237 2.555058e-09 5.4733342e-09 -1.1502348e-08 1.3694188e-08 -389.53237 0 Loop time of 0.561236 on 1 procs for 916 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 = -389.530483655 -389.532370432 -389.532370432 Force two-norm initial, final = 0.568704 2.70271e-11 Force max component initial, final = 0.455794 1.65152e-11 Final line search alpha, max atom move = 1 1.65152e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45934 | 0.45934 | 0.45934 | 0.0 | 81.85 Neigh | 0.022746 | 0.022746 | 0.022746 | 0.0 | 4.05 Comm | 0.019488 | 0.019488 | 0.019488 | 0.0 | 3.47 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.03 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.14 Other | | 0.0587 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 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 : 1258337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258337 -389.54429 -389.54429 -191.4525 -175.32179 -175.56955 -223.46615 -389.54429 0 1258400 -389.5449 -389.5449 -18.453315 -29.687947 -7.2186399 -18.453357 -389.5449 0 1258500 -389.54492 -389.54492 1.754345 1.9868285 0.62267849 2.6535281 -389.54492 0 1258600 -389.54492 -389.54492 -0.034983135 -0.38906267 0.31271134 -0.028598072 -389.54492 0 1258700 -389.54492 -389.54492 -0.1960266 -0.2145594 -0.13924558 -0.23427482 -389.54492 0 1258800 -389.54492 -389.54492 -0.29208215 -0.29997579 -0.21810601 -0.35816465 -389.54492 0 1258900 -389.54492 -389.54492 0.0086571209 -0.01098708 0.0063396675 0.030618775 -389.54492 0 1259000 -389.54492 -389.54492 -0.010425814 0.0024310833 0.0057994943 -0.039508019 -389.54492 0 1259100 -389.54492 -389.54492 -0.0003336691 -0.00027378365 -0.00037189369 -0.00035532995 -389.54492 0 1259119 -389.54492 -389.54492 0.00011154777 0.00098423855 -0.0010092916 0.00035969638 -389.54492 0 Loop time of 0.486456 on 1 procs for 782 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 = -389.544288733 -389.544917598 -389.544917598 Force two-norm initial, final = 0.407242 2.40006e-06 Force max component initial, final = 0.269397 1.21651e-06 Final line search alpha, max atom move = 1 1.21651e-06 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3986 | 0.3986 | 0.3986 | 0.0 | 81.94 Neigh | 0.017118 | 0.017118 | 0.017118 | 0.0 | 3.52 Comm | 0.017113 | 0.017113 | 0.017113 | 0.0 | 3.52 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.03 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.13 Other | | 0.05281 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 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 : 1259119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259119 -389.54441 -389.54441 -95.375508 -114.43139 -119.6601 -52.035044 -389.54441 0 1259200 -389.54444 -389.54444 1.5945312 1.9883626 0.41203877 2.3831922 -389.54444 0 1259300 -389.54444 -389.54444 1.4944023 1.4619217 0.97226351 2.0490217 -389.54444 0 1259400 -389.54444 -389.54444 0.24156098 0.50424335 0.93649869 -0.71605911 -389.54444 0 1259500 -389.54444 -389.54444 -0.54019898 -0.86974519 -0.33608913 -0.41476261 -389.54444 0 1259595 -389.54444 -389.54444 0.004517302 0.016204754 0.011755705 -0.014408553 -389.54444 0 Loop time of 0.281643 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 = -389.544407638 -389.544439704 -389.544439704 Force two-norm initial, final = 0.209435 3.08089e-05 Force max component initial, final = 0.144215 1.95288e-05 Final line search alpha, max atom move = 1 1.95288e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23436 | 0.23436 | 0.23436 | 0.0 | 83.21 Neigh | 0.0068676 | 0.0068676 | 0.0068676 | 0.0 | 2.44 Comm | 0.0098355 | 0.0098355 | 0.0098355 | 0.0 | 3.49 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.14 Other | | 0.03013 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 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 : 1259595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259595 -389.53083 -389.53083 -3.2542376 -47.270638 -65.401254 102.90918 -389.53083 0 1259600 -389.53095 -389.53095 -6.7488508 -3.8318052 -11.219307 -5.1954398 -389.53095 0 1259700 -389.531 -389.531 0.024474589 -0.2263475 0.19366759 0.10610367 -389.531 0 1259800 -389.531 -389.531 0.085237963 0.095903739 0.051356404 0.10845374 -389.531 0 1259900 -389.531 -389.531 0.032527715 0.069983233 0.023750383 0.0038495278 -389.531 0 1259993 -389.531 -389.531 -0.00072437868 -0.00065974184 -0.00090204823 -0.00061134597 -389.531 0 Loop time of 0.253507 on 1 procs for 398 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 = -389.530825541 -389.531001715 -389.531001715 Force two-norm initial, final = 0.161879 2.25012e-06 Force max component initial, final = 0.124011 1.08712e-06 Final line search alpha, max atom move = 1 1.08712e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21003 | 0.21003 | 0.21003 | 0.0 | 82.85 Neigh | 0.0065353 | 0.0065353 | 0.0065353 | 0.0 | 2.58 Comm | 0.0088363 | 0.0088363 | 0.0088363 | 0.0 | 3.49 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.13 Other | | 0.02771 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14621 ave 14621 max 14621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14621 Ave neighs/atom = 126.043 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 : 1259993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259993 -389.50675 -389.50675 77.521755 30.073627 -22.680139 225.17178 -389.50675 0 1260000 -389.50722 -389.50722 -50.267171 -42.462536 -53.174407 -55.164569 -389.50722 0 1260100 -389.50746 -389.50746 -0.68414452 -0.56523499 -0.86529858 -0.6219 -389.50746 0 1260200 -389.50746 -389.50746 0.13742151 -0.0063724106 0.18406391 0.23457302 -389.50746 0 1260300 -389.50746 -389.50746 0.21819577 0.30204921 0.38620913 -0.033671038 -389.50746 0 1260400 -389.50746 -389.50746 -0.031901568 -0.046028864 -0.031112856 -0.018562983 -389.50746 0 1260409 -389.50746 -389.50746 -0.0049871662 -0.0036356408 -0.0053151416 -0.0060107163 -389.50746 0 Loop time of 0.284831 on 1 procs for 416 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 = -389.506746591 -389.507458644 -389.507458644 Force two-norm initial, final = 0.284871 1.12087e-05 Force max component initial, final = 0.271346 7.24224e-06 Final line search alpha, max atom move = 1 7.24224e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22769 | 0.22769 | 0.22769 | 0.0 | 79.94 Neigh | 0.0156 | 0.0156 | 0.0156 | 0.0 | 5.48 Comm | 0.010282 | 0.010282 | 0.010282 | 0.0 | 3.61 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.03 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.13 Other | | 0.03081 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14621 ave 14621 max 14621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14621 Ave neighs/atom = 126.043 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 : 1260409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260409 -389.47727 -389.47727 152.82955 134.58805 10.307695 313.5929 -389.47727 0 1260500 -389.47861 -389.47861 3.0869436 10.247068 2.1630611 -3.1492981 -389.47861 0 1260600 -389.47863 -389.47863 1.8102555 0.077818092 1.1951037 4.1578447 -389.47863 0 1260700 -389.47863 -389.47863 0.010620389 -0.071829995 -0.0011730573 0.10486422 -389.47863 0 1260800 -389.47863 -389.47863 -0.001719429 -0.011346098 0.0014466718 0.0047411388 -389.47863 0 1260900 -389.47863 -389.47863 -1.0981139e-05 -0.00035385076 -2.4528212e-05 0.00034543556 -389.47863 0 1260968 -389.47863 -389.47863 -2.4003479e-05 -2.446216e-05 -2.0944096e-05 -2.660418e-05 -389.47863 0 Loop time of 0.363105 on 1 procs for 559 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 = -389.477273371 -389.47863001 -389.47863001 Force two-norm initial, final = 0.423351 5.83885e-08 Force max component initial, final = 0.377949 3.20609e-08 Final line search alpha, max atom move = 1 3.20609e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28878 | 0.28878 | 0.28878 | 0.0 | 79.53 Neigh | 0.022939 | 0.022939 | 0.022939 | 0.0 | 6.32 Comm | 0.013281 | 0.013281 | 0.013281 | 0.0 | 3.66 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.14 Other | | 0.03751 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 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 : 1260968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260968 -389.4487 -389.4487 233.80738 278.28161 38.831885 384.30866 -389.4487 0 1261000 -389.45051 -389.45051 -13.078832 -18.383268 -5.8849875 -14.968241 -389.45051 0 1261100 -389.45077 -389.45077 21.999479 19.673137 24.453077 21.872223 -389.45077 0 1261200 -389.45077 -389.45077 -0.034807468 0.088961926 -0.25999774 0.066613415 -389.45077 0 1261300 -389.45077 -389.45077 -0.011321072 -0.032177703 0.026294685 -0.028080198 -389.45077 0 1261400 -389.45077 -389.45077 0.00012050806 -0.0006527046 0.0034123233 -0.0023980946 -389.45077 0 1261500 -389.45077 -389.45077 -4.2891379e-05 0.00025874658 -4.0283777e-05 -0.00034713694 -389.45077 0 1261533 -389.45077 -389.45077 -2.5667628e-05 -4.621491e-05 -1.7607601e-05 -1.3180372e-05 -389.45077 0 Loop time of 0.379495 on 1 procs for 565 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 = -389.448702999 -389.450770599 -389.450770599 Force two-norm initial, final = 0.585618 6.17863e-08 Force max component initial, final = 0.463295 5.57232e-08 Final line search alpha, max atom move = 1 5.57232e-08 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29966 | 0.29966 | 0.29966 | 0.0 | 78.96 Neigh | 0.025497 | 0.025497 | 0.025497 | 0.0 | 6.72 Comm | 0.013968 | 0.013968 | 0.013968 | 0.0 | 3.68 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.13 Other | | 0.03977 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 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 : 1261533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261533 -389.477 -389.477 -208.02177 -81.254908 -173.61525 -369.19515 -389.477 0 1261600 -389.47877 -389.47877 -22.553613 -31.765232 -14.817969 -21.077637 -389.47877 0 1261700 -389.47884 -389.47884 -0.40217373 -0.26236488 -0.69178095 -0.25237535 -389.47884 0 1261800 -389.47884 -389.47884 0.60019161 0.17860025 0.85341484 0.76855975 -389.47884 0 1261900 -389.47884 -389.47884 0.14691009 0.3261988 0.12958398 -0.015052496 -389.47884 0 1262000 -389.47884 -389.47884 0.00010046766 -0.0011164589 -0.0013478023 0.0027656641 -389.47884 0 1262100 -389.47884 -389.47884 -2.9203951e-05 1.8094228e-05 -3.3989842e-05 -7.171624e-05 -389.47884 0 1262200 -389.47884 -389.47884 2.0992163e-05 1.4358493e-05 1.8285522e-05 3.0332473e-05 -389.47884 0 1262250 -389.47884 -389.47884 -4.1159861e-06 -8.6870525e-06 7.2938596e-07 -4.3902918e-06 -389.47884 0 Loop time of 0.463291 on 1 procs for 717 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 = -389.476995726 -389.478841414 -389.478841414 Force two-norm initial, final = 0.512776 1.20798e-08 Force max component initial, final = 0.445255 1.04723e-08 Final line search alpha, max atom move = 1 1.04723e-08 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37233 | 0.37233 | 0.37233 | 0.0 | 80.37 Neigh | 0.025335 | 0.025335 | 0.025335 | 0.0 | 5.47 Comm | 0.016456 | 0.016456 | 0.016456 | 0.0 | 3.55 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.13 Other | | 0.04842 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14598 ave 14598 max 14598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14598 Ave neighs/atom = 125.845 Neighbor list builds = 71 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262250 -389.45259 -389.45259 300.85227 408.91577 69.506449 424.13459 -389.45259 0 1262300 -389.45486 -389.45486 -8.9529489 -15.325432 22.305565 -33.838979 -389.45486 0 1262400 -389.45503 -389.45503 -1.1657286 -0.54604371 -3.3109913 0.3598493 -389.45503 0 1262500 -389.45504 -389.45504 0.0043194678 0.0085789062 0.0027180663 0.0016614309 -389.45504 0 1262600 -389.45504 -389.45504 -4.6752199e-05 0.00023507773 0.00018446269 -0.00055979702 -389.45504 0 1262622 -389.45504 -389.45504 -0.0001361246 -0.0036139172 -0.00085769137 0.0040632348 -389.45504 0 Loop time of 0.244944 on 1 procs for 372 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 = -389.452592593 -389.455038102 -389.455038102 Force two-norm initial, final = 0.725443 7.21151e-06 Force max component initial, final = 0.511331 4.89901e-06 Final line search alpha, max atom move = 1 4.89901e-06 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19066 | 0.19066 | 0.19066 | 0.0 | 77.84 Neigh | 0.020016 | 0.020016 | 0.020016 | 0.0 | 8.17 Comm | 0.0090408 | 0.0090408 | 0.0090408 | 0.0 | 3.69 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.03 Modify | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.14 Other | | 0.02484 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14614 ave 14614 max 14614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14614 Ave neighs/atom = 125.983 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 : 1262622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262622 -389.43825 -389.43825 293.13579 391.42343 56.367317 431.61663 -389.43825 0 1262700 -389.44058 -389.44058 -9.3939663 -3.2339507 6.0300646 -30.978013 -389.44058 0 1262800 -389.44066 -389.44066 -0.098768556 -0.47697978 0.23898101 -0.058306896 -389.44066 0 1262900 -389.44066 -389.44066 0.73375301 0.50259458 0.41216517 1.2864993 -389.44066 0 1263000 -389.44067 -389.44067 -0.012848317 -0.01261376 -0.013612285 -0.012318907 -389.44067 0 1263100 -389.44067 -389.44067 -1.2915536e-05 -1.3291571e-05 -1.3238435e-05 -1.2216603e-05 -389.44067 0 1263115 -389.44067 -389.44067 -1.6148318e-08 3.460399e-07 -4.0661055e-07 1.2125695e-08 -389.44067 0 Loop time of 0.315824 on 1 procs for 493 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.438252723 -389.440665029 -389.440665029 Force two-norm initial, final = 0.714322 2.12302e-09 Force max component initial, final = 0.520614 4.90872e-10 Final line search alpha, max atom move = 1 4.90872e-10 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24788 | 0.24788 | 0.24788 | 0.0 | 78.49 Neigh | 0.024154 | 0.024154 | 0.024154 | 0.0 | 7.65 Comm | 0.011477 | 0.011477 | 0.011477 | 0.0 | 3.63 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.14 Other | | 0.03178 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14600 ave 14600 max 14600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14600 Ave neighs/atom = 125.862 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263115 -389.43169 -389.43169 270.43205 328.75117 44.09311 438.45188 -389.43169 0 1263200 -389.43409 -389.43409 0.45993574 -1.566274 4.8078836 -1.8618024 -389.43409 0 1263300 -389.43413 -389.43413 0.65715719 1.0479919 0.67929123 0.2441884 -389.43413 0 1263400 -389.43413 -389.43413 2.7477565 2.9047826 0.43026733 4.9082196 -389.43413 0 1263500 -389.43414 -389.43414 -0.74895988 -0.10661726 -1.0162892 -1.1239732 -389.43414 0 1263600 -389.43414 -389.43414 -0.017556099 -0.0071172641 -0.038487781 -0.0070632513 -389.43414 0 1263678 -389.43414 -389.43414 -0.0045897722 -0.0030022704 -0.0050324216 -0.0057346246 -389.43414 0 Loop time of 0.428622 on 1 procs for 563 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 = -389.431689916 -389.434136035 -389.434136035 Force two-norm initial, final = 0.669685 1.19757e-05 Force max component initial, final = 0.529137 6.91976e-06 Final line search alpha, max atom move = 1 6.91976e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3391 | 0.3391 | 0.3391 | 0.0 | 79.11 Neigh | 0.023311 | 0.023311 | 0.023311 | 0.0 | 5.44 Comm | 0.014319 | 0.014319 | 0.014319 | 0.0 | 3.34 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.14 Other | | 0.05123 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14569 ave 14569 max 14569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14569 Ave neighs/atom = 125.595 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 : 1263678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263678 -389.43106 -389.43106 196.85519 132.00552 40.17838 418.38168 -389.43106 0 1263700 -389.43241 -389.43241 -154.94574 -189.49855 -240.92598 -34.412685 -389.43241 0 1263800 -389.43318 -389.43318 -3.808628 -3.7574629 -4.2438955 -3.4245254 -389.43318 0 1263900 -389.43319 -389.43319 -1.3555294 -1.2621836 -2.3833228 -0.42108169 -389.43319 0 1264000 -389.4332 -389.4332 -0.98128529 -1.2156208 -1.0305361 -0.69769897 -389.4332 0 1264100 -389.4332 -389.4332 0.29648438 -0.82811964 0.71651084 1.0010619 -389.4332 0 1264200 -389.4332 -389.4332 0.041655746 0.05054634 0.025587715 0.048833183 -389.4332 0 1264300 -389.4332 -389.4332 -0.00063563409 -0.00044658864 0.0012280638 -0.0026883774 -389.4332 0 1264400 -389.4332 -389.4332 0.00021624738 0.00021191765 0.00025652803 0.00018029648 -389.4332 0 1264451 -389.4332 -389.4332 -1.0333296e-07 -1.6075165e-07 -9.6766333e-08 -5.2480897e-08 -389.4332 0 Loop time of 0.505632 on 1 procs for 773 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 = -389.431055445 -389.433202259 -389.433202259 Force two-norm initial, final = 0.535957 6.66921e-10 Force max component initial, final = 0.505201 1.94229e-10 Final line search alpha, max atom move = 1 1.94229e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3893 | 0.3893 | 0.3893 | 0.0 | 76.99 Neigh | 0.045985 | 0.045985 | 0.045985 | 0.0 | 9.09 Comm | 0.018851 | 0.018851 | 0.018851 | 0.0 | 3.73 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.13 Other | | 0.05073 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14555 ave 14555 max 14555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14555 Ave neighs/atom = 125.474 Neighbor list builds = 126 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264451 -389.43075 -389.43075 152.57138 35.903625 35.952823 385.85771 -389.43075 0 1264500 -389.43203 -389.43203 7.1695596 29.229427 26.711061 -34.43181 -389.43203 0 1264600 -389.43243 -389.43243 -0.47017386 1.028662 1.5864051 -4.0255886 -389.43243 0 1264700 -389.43244 -389.43244 0.25951205 0.31273231 0.33668137 0.12912249 -389.43244 0 1264800 -389.43244 -389.43244 -0.022193038 -0.044677412 0.043440705 -0.065342407 -389.43244 0 1264875 -389.43244 -389.43244 -0.00097656681 -0.00040329333 -0.0009113706 -0.0016150365 -389.43244 0 Loop time of 0.30552 on 1 procs for 424 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 = -389.430751927 -389.432439913 -389.432439913 Force two-norm initial, final = 0.472793 3.01034e-06 Force max component initial, final = 0.466167 1.95037e-06 Final line search alpha, max atom move = 1 1.95037e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21584 | 0.21584 | 0.21584 | 0.0 | 70.65 Neigh | 0.049224 | 0.049224 | 0.049224 | 0.0 | 16.11 Comm | 0.0123 | 0.0123 | 0.0123 | 0.0 | 4.03 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.11 Other | | 0.02773 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14513 ave 14513 max 14513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14513 Ave neighs/atom = 125.112 Neighbor list builds = 139 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 : 1264875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264875 -389.42883 -389.42883 114.91811 34.828034 25.130049 284.79624 -389.42883 0 1264900 -389.42932 -389.42932 -9.5916564 2.9738041 -2.0339313 -29.714842 -389.42932 0 1265000 -389.42957 -389.42957 -0.39384144 -1.2801605 -0.26748133 0.36611752 -389.42957 0 1265100 -389.42957 -389.42957 -0.37315259 -0.1554592 -0.52176313 -0.44223544 -389.42957 0 1265200 -389.42957 -389.42957 -0.96264418 -0.30996045 -1.1259855 -1.4519866 -389.42957 0 1265300 -389.42957 -389.42957 -0.17044551 0.13404363 -0.39160453 -0.25377563 -389.42957 0 1265400 -389.42957 -389.42957 -0.10493764 0.092389641 -0.24162527 -0.16557729 -389.42957 0 1265500 -389.42957 -389.42957 -0.063036673 -0.048278155 -0.059478943 -0.081352922 -389.42957 0 1265600 -389.42957 -389.42957 -0.15367289 -0.14053732 -0.1693579 -0.15112345 -389.42957 0 1265700 -389.42957 -389.42957 0.011139075 0.011891815 0.011665961 0.0098594483 -389.42957 0 1265765 -389.42957 -389.42957 -0.00050916273 -0.00050288925 -0.00057658407 -0.00044801486 -389.42957 0 Loop time of 0.587947 on 1 procs for 890 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 = -389.428826388 -389.429574851 -389.429574851 Force two-norm initial, final = 0.349712 1.33721e-06 Force max component initial, final = 0.344218 6.97179e-07 Final line search alpha, max atom move = 1 6.97179e-07 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47131 | 0.47131 | 0.47131 | 0.0 | 80.16 Neigh | 0.033671 | 0.033671 | 0.033671 | 0.0 | 5.73 Comm | 0.02094 | 0.02094 | 0.02094 | 0.0 | 3.56 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.14 Other | | 0.06109 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 1265765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265765 -389.42283 -389.42283 83.606201 6.0957539 21.789716 222.93313 -389.42283 0 1265800 -389.42319 -389.42319 -9.2166095 -9.5399644 -11.801509 -6.308355 -389.42319 0 1265900 -389.42327 -389.42327 0.054298965 0.65797464 -0.29004185 -0.2050359 -389.42327 0 1266000 -389.42327 -389.42327 -0.069464493 0.30164151 -0.13478895 -0.37524605 -389.42327 0 1266072 -389.42327 -389.42327 -0.0003377358 -0.00528587 0.0071579257 -0.0028852632 -389.42327 0 Loop time of 0.199945 on 1 procs for 307 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.422825149 -389.423265901 -389.423265901 Force two-norm initial, final = 0.272002 1.14284e-05 Force max component initial, final = 0.269521 8.65655e-06 Final line search alpha, max atom move = 1 8.65655e-06 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15157 | 0.15157 | 0.15157 | 0.0 | 75.81 Neigh | 0.021715 | 0.021715 | 0.021715 | 0.0 | 10.86 Comm | 0.0075314 | 0.0075314 | 0.0075314 | 0.0 | 3.77 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.03 Modify | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.13 Other | | 0.01881 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 1266072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266072 -389.41584 -389.41584 -10.668876 -192.24035 18.893801 141.33992 -389.41584 0 1266100 -389.41601 -389.41601 1.7044364 3.7929831 -0.067243283 1.3875694 -389.41601 0 1266200 -389.41605 -389.41605 0.021709677 -0.11780111 -0.60771774 0.79064788 -389.41605 0 1266300 -389.41605 -389.41605 -0.030770863 -0.0078294544 0.11510596 -0.19958909 -389.41605 0 1266400 -389.41605 -389.41605 -0.081891209 -0.30508998 0.15008555 -0.090669196 -389.41605 0 1266500 -389.41605 -389.41605 -0.00062598393 -0.013618409 -0.01279004 0.024530497 -389.41605 0 1266600 -389.41605 -389.41605 0.0001631473 0.0026525049 0.0025728715 -0.0047359345 -389.41605 0 1266700 -389.41605 -389.41605 0.0087571892 0.015715802 0.014253206 -0.0036974401 -389.41605 0 1266703 -389.41605 -389.41605 0.0049853486 0.012143046 0.010333352 -0.0075203524 -389.41605 0 Loop time of 0.391005 on 1 procs for 631 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 = -389.415840159 -389.416054732 -389.416054732 Force two-norm initial, final = 0.290821 2.27383e-05 Force max component initial, final = 0.232464 1.46889e-05 Final line search alpha, max atom move = 1 1.46889e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32792 | 0.32792 | 0.32792 | 0.0 | 83.86 Neigh | 0.0079167 | 0.0079167 | 0.0079167 | 0.0 | 2.02 Comm | 0.013079 | 0.013079 | 0.013079 | 0.0 | 3.35 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.13 Other | | 0.04144 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 Neighbor list builds = 25 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 : 1266703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266703 -389.41193 -389.41193 -80.013842 -284.10607 19.146552 24.917993 -389.41193 0 1266800 -389.41217 -389.41217 0.056962679 0.040268678 0.075031488 0.05558787 -389.41217 0 1266900 -389.41217 -389.41217 0.0023141422 0.0013177105 0.0018596604 0.0037650557 -389.41217 0 1267000 -389.41217 -389.41217 5.2683559e-05 6.6664051e-05 4.7487969e-05 4.3898658e-05 -389.41217 0 1267100 -389.41217 -389.41217 5.8500271e-08 -3.6410924e-09 6.1902968e-08 1.1723894e-07 -389.41217 0 1267143 -389.41217 -389.41217 -1.6162112e-08 -1.4247273e-08 -2.7375715e-08 -6.8633487e-09 -389.41217 0 Loop time of 0.264047 on 1 procs for 440 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.411931914 -389.412174717 -389.412174717 Force two-norm initial, final = 0.348096 6.6261e-11 Force max component initial, final = 0.343562 3.3096e-11 Final line search alpha, max atom move = 1 3.3096e-11 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22407 | 0.22407 | 0.22407 | 0.0 | 84.86 Neigh | 0.0023744 | 0.0023744 | 0.0023744 | 0.0 | 0.90 Comm | 0.0087616 | 0.0087616 | 0.0087616 | 0.0 | 3.32 Output | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.02 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.15 Other | | 0.02839 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 1267143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267143 -389.4126 -389.4126 -167.82859 -384.0775 2.5036674 -121.91194 -389.4126 0 1267200 -389.41327 -389.41327 -0.4352815 -0.21487184 -0.40391702 -0.68705564 -389.41327 0 1267300 -389.41328 -389.41328 0.62234287 0.49861146 0.79330775 0.5751094 -389.41328 0 1267400 -389.41328 -389.41328 -0.58306623 -0.71355397 -0.31793566 -0.71770907 -389.41328 0 1267500 -389.41328 -389.41328 -0.16665854 0.048410357 0.36810144 -0.91648741 -389.41328 0 1267600 -389.41328 -389.41328 -0.0023405353 -0.039361119 0.032006051 0.0003334613 -389.41328 0 1267700 -389.41328 -389.41328 -0.00017918333 -6.3336074e-05 -0.00056077019 8.6556273e-05 -389.41328 0 1267711 -389.41328 -389.41328 -6.9253934e-06 -0.00025396753 6.9205113e-05 0.00016398624 -389.41328 0 Loop time of 0.354434 on 1 procs for 568 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 = -389.412600961 -389.413283146 -389.413283146 Force two-norm initial, final = 0.491098 3.8354e-07 Force max component initial, final = 0.464397 3.07136e-07 Final line search alpha, max atom move = 1 3.07136e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29492 | 0.29492 | 0.29492 | 0.0 | 83.21 Neigh | 0.0093579 | 0.0093579 | 0.0093579 | 0.0 | 2.64 Comm | 0.012036 | 0.012036 | 0.012036 | 0.0 | 3.40 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.03 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.14 Other | | 0.03753 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267711 -389.42038 -389.42038 -189.90416 -376.47373 2.181568 -195.42033 -389.42038 0 1267800 -389.42128 -389.42128 -3.8013912 -1.8337707 -5.3903111 -4.1800917 -389.42128 0 1267900 -389.42129 -389.42129 1.1368379 1.1808158 1.8831773 0.34652041 -389.42129 0 1268000 -389.42129 -389.42129 -0.033123429 -0.039861045 -0.032886908 -0.026622333 -389.42129 0 1268100 -389.42129 -389.42129 -7.4627169e-05 0.0002104724 0.00069344031 -0.0011277942 -389.42129 0 1268111 -389.42129 -389.42129 -0.012885836 -0.010983619 -0.014934668 -0.01273922 -389.42129 0 Loop time of 0.242929 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 = -389.420375072 -389.421290614 -389.421290614 Force two-norm initial, final = 0.517381 2.72015e-05 Force max component initial, final = 0.455075 1.8043e-05 Final line search alpha, max atom move = 1 1.8043e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19855 | 0.19855 | 0.19855 | 0.0 | 81.73 Neigh | 0.010583 | 0.010583 | 0.010583 | 0.0 | 4.36 Comm | 0.0084565 | 0.0084565 | 0.0084565 | 0.0 | 3.48 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.15 Other | | 0.02491 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268111 -389.43229 -389.43229 -123.89336 -233.48678 30.883639 -169.07694 -389.43229 0 1268200 -389.43285 -389.43285 -0.60919219 -1.1942634 -3.4885558 2.8552426 -389.43285 0 1268300 -389.43286 -389.43286 0.11101408 0.17531971 0.10673571 0.050986826 -389.43286 0 1268378 -389.43286 -389.43286 0.018212441 0.018565408 0.010815061 0.025256854 -389.43286 0 Loop time of 0.164389 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 = -389.432285518 -389.432861418 -389.432861418 Force two-norm initial, final = 0.354616 6.32302e-05 Force max component initial, final = 0.282148 3.05188e-05 Final line search alpha, max atom move = 1 3.05188e-05 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13019 | 0.13019 | 0.13019 | 0.0 | 79.20 Neigh | 0.011834 | 0.011834 | 0.011834 | 0.0 | 7.20 Comm | 0.0060015 | 0.0060015 | 0.0060015 | 0.0 | 3.65 Output | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.02 Modify | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.14 Other | | 0.01609 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14541 Ave neighs/atom = 125.353 Neighbor list builds = 38 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 : 1268378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268378 -389.44329 -389.44329 -46.441223 -103.54 67.791593 -103.57526 -389.44329 0 1268400 -389.44348 -389.44348 3.1502596 30.131147 5.8184038 -26.498772 -389.44348 0 1268500 -389.4435 -389.4435 1.8116753 0.7364499 3.1726807 1.5258952 -389.4435 0 1268600 -389.4435 -389.4435 1.089376 1.1672453 0.33017548 1.7707074 -389.4435 0 1268700 -389.4435 -389.4435 1.0492798 1.8374426 0.62444881 0.68594793 -389.4435 0 1268800 -389.4435 -389.4435 -0.05957724 -0.020403778 -0.058519292 -0.09980865 -389.4435 0 1268900 -389.4435 -389.4435 -0.037932597 -0.05076728 -0.0053318461 -0.057698665 -389.4435 0 1269000 -389.4435 -389.4435 -0.04609322 -0.057046133 -0.011087039 -0.070146489 -389.4435 0 1269100 -389.4435 -389.4435 0.20928223 0.16969273 0.21461673 0.24353725 -389.4435 0 1269200 -389.4435 -389.4435 -0.0017138564 -0.0042003134 -0.0011472624 0.00020600673 -389.4435 0 1269250 -389.4435 -389.4435 0.0035200554 0.0037552894 0.0028022998 0.0040025769 -389.4435 0 Loop time of 0.542959 on 1 procs for 872 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 = -389.443286 -389.443503726 -389.443503726 Force two-norm initial, final = 0.197803 7.55154e-06 Force max component initial, final = 0.125135 4.83593e-06 Final line search alpha, max atom move = 1 4.83593e-06 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45238 | 0.45238 | 0.45238 | 0.0 | 83.32 Neigh | 0.013036 | 0.013036 | 0.013036 | 0.0 | 2.40 Comm | 0.018509 | 0.018509 | 0.018509 | 0.0 | 3.41 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.03 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.14 Other | | 0.05812 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14525 ave 14525 max 14525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14525 Ave neighs/atom = 125.216 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 : 1269250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269250 -389.45024 -389.45024 27.502639 -4.686229 109.78463 -22.590485 -389.45024 0 1269300 -389.45026 -389.45026 -5.2332698 -5.8603148 -4.4415354 -5.3979593 -389.45026 0 1269400 -389.45026 -389.45026 0.00037233692 0.0024114019 0.0012287151 -0.0025231062 -389.45026 0 1269472 -389.45026 -389.45026 0.0027162841 0.0029954882 0.0028432457 0.0023101183 -389.45026 0 Loop time of 0.154611 on 1 procs for 222 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 = -389.450240057 -389.450260782 -389.450260782 Force two-norm initial, final = 0.135742 5.80112e-06 Force max component initial, final = 0.132625 3.61895e-06 Final line search alpha, max atom move = 1 3.61895e-06 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12974 | 0.12974 | 0.12974 | 0.0 | 83.91 Neigh | 0.0021882 | 0.0021882 | 0.0021882 | 0.0 | 1.42 Comm | 0.0052178 | 0.0052178 | 0.0052178 | 0.0 | 3.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.14 Other | | 0.01722 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14541 Ave neighs/atom = 125.353 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 : 1269472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269472 -389.45195 -389.45195 99.076368 76.315397 156.83134 64.082367 -389.45195 0 1269500 -389.45204 -389.45204 -1.1886491 -0.52418812 -0.54347638 -2.4982829 -389.45204 0 1269600 -389.45204 -389.45204 0.26133527 0.32912717 0.24326755 0.21161109 -389.45204 0 1269700 -389.45204 -389.45204 0.0015768222 0.0015191537 0.0013318195 0.0018794933 -389.45204 0 1269754 -389.45204 -389.45204 -0.0013828886 -0.00019282104 -0.0014946822 -0.0024611625 -389.45204 0 Loop time of 0.189381 on 1 procs for 282 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 = -389.451947234 -389.452044285 -389.452044285 Force two-norm initial, final = 0.225483 3.52703e-06 Force max component initial, final = 0.189464 2.97371e-06 Final line search alpha, max atom move = 1 2.97371e-06 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1539 | 0.1539 | 0.1539 | 0.0 | 81.26 Neigh | 0.0084746 | 0.0084746 | 0.0084746 | 0.0 | 4.47 Comm | 0.0067351 | 0.0067351 | 0.0067351 | 0.0 | 3.56 Output | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.02 Modify | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.15 Other | | 0.01995 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14549 ave 14549 max 14549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14549 Ave neighs/atom = 125.422 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 : 1269754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269754 -389.44929 -389.44929 141.75213 132.05506 196.05442 97.146916 -389.44929 0 1269800 -389.44963 -389.44963 -6.4039373 -6.5540098 -7.8541047 -4.8036974 -389.44963 0 1269900 -389.44966 -389.44966 2.2460233 1.9995278 1.5291726 3.2093694 -389.44966 0 1270000 -389.44966 -389.44966 -0.015579939 -0.037803614 0.03657523 -0.045511434 -389.44966 0 1270100 -389.44966 -389.44966 -0.059748329 -0.073340635 -0.048809657 -0.057094696 -389.44966 0 1270200 -389.44966 -389.44966 -0.0024260763 -0.0030877542 -0.0023025346 -0.0018879401 -389.44966 0 1270247 -389.44966 -389.44966 0.00020494294 0.00017008271 0.0001702225 0.00027452362 -389.44966 0 Loop time of 0.327756 on 1 procs for 493 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 = -389.449288754 -389.449661221 -389.449661221 Force two-norm initial, final = 0.31224 4.43253e-07 Force max component initial, final = 0.236884 3.31761e-07 Final line search alpha, max atom move = 1 3.31761e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27081 | 0.27081 | 0.27081 | 0.0 | 82.63 Neigh | 0.010288 | 0.010288 | 0.010288 | 0.0 | 3.14 Comm | 0.011197 | 0.011197 | 0.011197 | 0.0 | 3.42 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.14 Other | | 0.0349 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14541 Ave neighs/atom = 125.353 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270247 -389.44392 -389.44392 127.04604 128.12528 188.92777 64.085055 -389.44392 0 1270300 -389.44441 -389.44441 3.6909802 2.9168688 0.6111551 7.5449166 -389.44441 0 1270400 -389.44442 -389.44442 -0.062030534 -0.072433704 -0.035739723 -0.077918176 -389.44442 0 1270439 -389.44442 -389.44442 0.01529576 0.011469009 0.05748475 -0.023066481 -389.44442 0 Loop time of 0.119154 on 1 procs for 192 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 = -389.443918091 -389.444415373 -389.444415373 Force two-norm initial, final = 0.292618 7.88741e-05 Force max component initial, final = 0.228328 6.94772e-05 Final line search alpha, max atom move = 1 6.94772e-05 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09573 | 0.09573 | 0.09573 | 0.0 | 80.34 Neigh | 0.0072224 | 0.0072224 | 0.0072224 | 0.0 | 6.06 Comm | 0.0041776 | 0.0041776 | 0.0041776 | 0.0 | 3.51 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.03 Modify | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.12 Other | | 0.01185 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 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 : 1270439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270439 -389.435 -389.435 68.940318 63.7176 130.09232 13.011033 -389.435 0 1270500 -389.43544 -389.43544 4.1452391 1.8054281 8.092154 2.5381352 -389.43544 0 1270600 -389.43544 -389.43544 -0.23523126 0.29812974 -0.36054976 -0.64327376 -389.43544 0 1270700 -389.43544 -389.43544 0.00068916393 -0.012966719 0.0093652605 0.00566895 -389.43544 0 1270784 -389.43544 -389.43544 1.3885986e-05 -9.7919964e-06 3.4443367e-05 1.7006587e-05 -389.43544 0 Loop time of 0.223583 on 1 procs for 345 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 = -389.434998054 -389.435441819 -389.435441819 Force two-norm initial, final = 0.186499 1.439e-07 Force max component initial, final = 0.157259 4.16362e-08 Final line search alpha, max atom move = 1 4.16362e-08 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18304 | 0.18304 | 0.18304 | 0.0 | 81.86 Neigh | 0.0093267 | 0.0093267 | 0.0093267 | 0.0 | 4.17 Comm | 0.0076902 | 0.0076902 | 0.0076902 | 0.0 | 3.44 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.14 Other | | 0.02318 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270784 -389.42203 -389.42203 82.030326 90.555626 124.67177 30.863578 -389.42203 0 1270800 -389.42266 -389.42266 -53.408415 -53.519981 -76.892317 -29.812947 -389.42266 0 1270900 -389.42271 -389.42271 -1.865736 -1.9034458 -1.2581375 -2.4356246 -389.42271 0 1271000 -389.42271 -389.42271 -2.2622354 -2.3531954 -2.2017662 -2.2317446 -389.42271 0 1271100 -389.42271 -389.42271 -1.1363032 -1.2353097 -0.80247255 -1.3711274 -389.42271 0 1271200 -389.42271 -389.42271 -2.6724958 -0.75068147 -3.3814931 -3.8853127 -389.42271 0 1271300 -389.42271 -389.42271 -0.60680234 -0.66015888 -0.15625856 -1.0039896 -389.42271 0 1271400 -389.42271 -389.42271 -0.34189562 -0.34323536 -0.52643578 -0.15601572 -389.42271 0 1271500 -389.42271 -389.42271 0.019097928 0.039851637 0.0054650173 0.01197713 -389.42271 0 1271519 -389.42271 -389.42271 -0.0039428545 0.0029862769 -0.010247851 -0.0045669896 -389.42271 0 Loop time of 0.481908 on 1 procs for 735 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 = -389.422029228 -389.422714841 -389.422714841 Force two-norm initial, final = 0.205266 2.39394e-05 Force max component initial, final = 0.150728 1.23906e-05 Final line search alpha, max atom move = 1 1.23906e-05 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40541 | 0.40541 | 0.40541 | 0.0 | 84.13 Neigh | 0.0075748 | 0.0075748 | 0.0075748 | 0.0 | 1.57 Comm | 0.015945 | 0.015945 | 0.015945 | 0.0 | 3.31 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.03 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.15 Other | | 0.05213 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 1271519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271519 -389.40773 -389.40773 122.14554 158.57215 124.10825 83.756218 -389.40773 0 1271600 -389.40879 -389.40879 8.2317232 11.759369 0.34355179 12.592248 -389.40879 0 1271700 -389.40879 -389.40879 0.73181096 0.89038329 0.45460653 0.85044307 -389.40879 0 1271800 -389.40879 -389.40879 0.38601629 0.3051404 0.50232567 0.35058279 -389.40879 0 1271900 -389.40879 -389.40879 -0.039989387 -0.0441856 -0.012485375 -0.063297187 -389.40879 0 1272000 -389.40879 -389.40879 0.0041244046 0.0076739943 0.0034982293 0.0012009901 -389.40879 0 1272100 -389.40879 -389.40879 -0.0014744447 -0.0016893757 -0.0014331341 -0.0013008242 -389.40879 0 Loop time of 0.395555 on 1 procs for 581 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 = -389.407731825 -389.408794075 -389.408794075 Force two-norm initial, final = 0.279959 3.27566e-06 Force max component initial, final = 0.191749 2.04317e-06 Final line search alpha, max atom move = 1 2.04317e-06 Iterations, force evaluations = 581 1161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32131 | 0.32131 | 0.32131 | 0.0 | 81.23 Neigh | 0.017896 | 0.017896 | 0.017896 | 0.0 | 4.52 Comm | 0.013747 | 0.013747 | 0.013747 | 0.0 | 3.48 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.14 Other | | 0.04198 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 1272100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272100 -389.39495 -389.39495 145.03896 205.58092 105.81931 123.71665 -389.39495 0 1272200 -389.39619 -389.39619 -2.8151844 -6.8610815 -1.017097 -0.56737456 -389.39619 0 1272300 -389.39621 -389.39621 0.48142525 0.34356864 0.76843879 0.33226834 -389.39621 0 1272400 -389.39621 -389.39621 -0.37226467 -0.41907488 -0.26720952 -0.43050961 -389.39621 0 1272500 -389.39621 -389.39621 -0.0030318273 -0.0032580707 -0.0028216037 -0.0030158075 -389.39621 0 1272600 -389.39621 -389.39621 -7.8345645e-05 -8.4069967e-05 -6.8441422e-05 -8.2525546e-05 -389.39621 0 1272700 -389.39621 -389.39621 -1.521639e-07 -1.6853166e-07 -1.366354e-07 -1.5132465e-07 -389.39621 0 1272751 -389.39621 -389.39621 -7.1367193e-08 -6.363985e-08 -5.3304557e-08 -9.7157171e-08 -389.39621 0 Loop time of 0.400339 on 1 procs for 651 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 = -389.394945721 -389.396208629 -389.396208629 Force two-norm initial, final = 0.332861 1.54805e-10 Force max component initial, final = 0.248659 1.1753e-10 Final line search alpha, max atom move = 1 1.1753e-10 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33077 | 0.33077 | 0.33077 | 0.0 | 82.62 Neigh | 0.013685 | 0.013685 | 0.013685 | 0.0 | 3.42 Comm | 0.013784 | 0.013784 | 0.013784 | 0.0 | 3.44 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.13 Other | | 0.04147 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 1272751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272751 -389.38337 -389.38337 91.022068 114.52974 55.472851 103.06361 -389.38337 0 1272800 -389.38421 -389.38421 -6.7391807 -6.9561005 -6.5016182 -6.7598236 -389.38421 0 1272900 -389.38424 -389.38424 0.12094765 -0.17977945 0.26369319 0.27892921 -389.38424 0 1273000 -389.38424 -389.38424 0.068994738 0.077576127 -0.014184963 0.14359305 -389.38424 0 1273100 -389.38424 -389.38424 0.30536468 0.043475359 0.44481242 0.42780625 -389.38424 0 1273200 -389.38424 -389.38424 -0.05921609 -0.12131855 -0.025663762 -0.030665955 -389.38424 0 1273300 -389.38424 -389.38424 -0.00051941728 -1.8977404e-05 -0.0072701956 0.0057309211 -389.38424 0 1273367 -389.38424 -389.38424 -0.003413501 -0.0041667425 -0.0035823388 -0.0024914216 -389.38424 0 Loop time of 0.375333 on 1 procs for 616 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 = -389.383368472 -389.384235578 -389.384235578 Force two-norm initial, final = 0.216449 8.40783e-06 Force max component initial, final = 0.138571 5.04207e-06 Final line search alpha, max atom move = 1 5.04207e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31369 | 0.31369 | 0.31369 | 0.0 | 83.58 Neigh | 0.0084856 | 0.0084856 | 0.0084856 | 0.0 | 2.26 Comm | 0.012692 | 0.012692 | 0.012692 | 0.0 | 3.38 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.04 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.13 Other | | 0.03981 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 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 : 1273367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273367 -389.36858 -389.36858 48.472589 34.838264 23.64061 86.938891 -389.36858 0 1273400 -389.36917 -389.36917 -6.9529411 -1.3350087 -17.01021 -2.513605 -389.36917 0 1273500 -389.3692 -389.3692 0.062137781 0.18568635 -0.40654416 0.40727116 -389.3692 0 1273600 -389.3692 -389.3692 -0.16410215 -0.17192319 -0.19850559 -0.12187765 -389.3692 0 1273700 -389.3692 -389.3692 -0.01102206 -0.0092985523 -0.013299262 -0.010468364 -389.3692 0 1273770 -389.3692 -389.3692 1.7431602e-05 -7.1652568e-06 2.3837105e-05 3.5622957e-05 -389.3692 0 Loop time of 0.274862 on 1 procs for 403 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 = -389.368575767 -389.369204892 -389.369204892 Force two-norm initial, final = 0.139141 5.15211e-07 Force max component initial, final = 0.105209 1.07192e-07 Final line search alpha, max atom move = 1 1.07192e-07 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2222 | 0.2222 | 0.2222 | 0.0 | 80.84 Neigh | 0.013366 | 0.013366 | 0.013366 | 0.0 | 4.86 Comm | 0.0096924 | 0.0096924 | 0.0096924 | 0.0 | 3.53 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.13 Other | | 0.02916 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 1273770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273770 -389.35072 -389.35072 65.83791 65.620822 28.661501 103.23141 -389.35072 0 1273800 -389.35133 -389.35133 29.583093 36.982522 3.2976049 48.469153 -389.35133 0 1273900 -389.35138 -389.35138 2.2659912 1.3378107 4.0214953 1.4386677 -389.35138 0 1274000 -389.35138 -389.35138 0.82349637 0.25968752 -0.25459701 2.4653986 -389.35138 0 1274100 -389.35138 -389.35138 0.53897249 0.30868801 0.88687593 0.42135351 -389.35138 0 1274200 -389.35139 -389.35139 -0.056185168 -0.030311944 -0.14561565 0.0073720864 -389.35139 0 1274300 -389.35139 -389.35139 -0.27475389 -0.51607123 -0.22005334 -0.088137092 -389.35139 0 1274400 -389.35139 -389.35139 -0.097097989 -0.27933685 0.023979598 -0.035936716 -389.35139 0 1274500 -389.35139 -389.35139 -0.14325803 -0.11148108 -0.17077588 -0.14751714 -389.35139 0 1274558 -389.35139 -389.35139 4.2082782e-05 -0.011281243 0.005678832 0.0057286596 -389.35139 0 Loop time of 0.499924 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 = -389.350720717 -389.351386613 -389.351386613 Force two-norm initial, final = 0.169666 1.71257e-05 Force max component initial, final = 0.124942 1.3656e-05 Final line search alpha, max atom move = 1 1.3656e-05 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41091 | 0.41091 | 0.41091 | 0.0 | 82.19 Neigh | 0.018702 | 0.018702 | 0.018702 | 0.0 | 3.74 Comm | 0.017222 | 0.017222 | 0.017222 | 0.0 | 3.44 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.03 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.13 Other | | 0.05231 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 1274558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274558 -389.33204 -389.33204 93.867681 124.27308 36.212516 121.11745 -389.33204 0 1274600 -389.33271 -389.33271 -0.37442754 2.0878755 -0.76232588 -2.4488323 -389.33271 0 1274700 -389.33278 -389.33278 -0.524495 -1.0101263 0.66281797 -1.2261767 -389.33278 0 1274800 -389.33278 -389.33278 0.14413133 0.1609073 0.12877691 0.14270977 -389.33278 0 1274900 -389.33278 -389.33278 0.00015387286 -0.00033143497 -0.00091855287 0.0017116064 -389.33278 0 1274913 -389.33278 -389.33278 0.00046375179 0.0004276049 0.00053403452 0.00042961593 -389.33278 0 Loop time of 0.267708 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.33204122 -389.332783712 -389.332783712 Force two-norm initial, final = 0.2272 1.0534e-06 Force max component initial, final = 0.150435 6.4668e-07 Final line search alpha, max atom move = 1 6.4668e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21416 | 0.21416 | 0.21416 | 0.0 | 80.00 Neigh | 0.0144 | 0.0144 | 0.0144 | 0.0 | 5.38 Comm | 0.0096018 | 0.0096018 | 0.0096018 | 0.0 | 3.59 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.13 Other | | 0.02911 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 Neighbor list builds = 38 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 : 1274913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274913 -389.31544 -389.31544 139.65338 220.34503 45.114113 153.50098 -389.31544 0 1275000 -389.31641 -389.31641 0.35277541 3.5519676 9.6377099 -12.131351 -389.31641 0 1275100 -389.31643 -389.31643 0.008038281 0.0030495997 0.0033563488 0.017708894 -389.31643 0 1275200 -389.31643 -389.31643 -0.17984592 -0.46201609 -0.36903709 0.29151543 -389.31643 0 1275300 -389.31643 -389.31643 0.0077279212 0.067082684 -0.013542152 -0.030356768 -389.31643 0 1275400 -389.31643 -389.31643 0.0010458617 0.010491954 0.012561432 -0.019915801 -389.31643 0 1275459 -389.31643 -389.31643 -0.0050681053 -0.039142458 0.024353748 -0.00041560561 -389.31643 0 Loop time of 0.368185 on 1 procs for 546 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.315437179 -389.316426946 -389.316426946 Force two-norm initial, final = 0.338212 5.73759e-05 Force max component initial, final = 0.266797 4.74039e-05 Final line search alpha, max atom move = 1 4.74039e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29244 | 0.29244 | 0.29244 | 0.0 | 79.43 Neigh | 0.02338 | 0.02338 | 0.02338 | 0.0 | 6.35 Comm | 0.013164 | 0.013164 | 0.013164 | 0.0 | 3.58 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.13 Other | | 0.03863 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 1275459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275459 -389.30517 -389.30517 181.50506 315.54085 36.00603 192.96829 -389.30517 0 1275500 -389.30632 -389.30632 -6.3409048 -4.4064153 -9.7138682 -4.9024309 -389.30632 0 1275600 -389.30664 -389.30664 0.9308287 1.0244909 1.2429601 0.52503503 -389.30664 0 1275700 -389.30665 -389.30665 1.0206595 1.1692204 0.16895627 1.7238017 -389.30665 0 1275800 -389.30665 -389.30665 0.46141972 0.38080685 0.68879828 0.31465404 -389.30665 0 1275900 -389.30665 -389.30665 0.2056917 0.22100966 0.12460308 0.27146238 -389.30665 0 1276000 -389.30665 -389.30665 0.046999112 0.062247473 0.13924647 -0.060496609 -389.30665 0 1276100 -389.30665 -389.30665 0.0088437048 0.0099674388 0.0078048599 0.0087588156 -389.30665 0 1276200 -389.30665 -389.30665 0.013414384 0.0071287486 0.033054192 6.0212939e-05 -389.30665 0 1276300 -389.30665 -389.30665 -0.0096719879 -0.002384184 -0.0095225723 -0.017109208 -389.30665 0 1276400 -389.30665 -389.30665 0.011110753 0.012258366 -0.0068189474 0.027892842 -389.30665 0 1276500 -389.30665 -389.30665 0.012898961 0.017349804 0.012958605 0.0083884726 -389.30665 0 1276600 -389.30665 -389.30665 4.0892795e-05 -2.7405984e-05 0.00013577759 1.4306783e-05 -389.30665 0 1276700 -389.30665 -389.30665 -2.1547665e-07 -1.412121e-07 -3.8342439e-07 -1.2179345e-07 -389.30665 0 1276764 -389.30665 -389.30665 4.1360854e-08 1.1172731e-07 5.2248757e-08 -3.9893505e-08 -389.30665 0 Loop time of 0.764003 on 1 procs for 1305 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.305171933 -389.306646992 -389.306646992 Force two-norm initial, final = 0.455929 1.59936e-10 Force max component initial, final = 0.382203 1.3538e-10 Final line search alpha, max atom move = 1 1.3538e-10 Iterations, force evaluations = 1305 2610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64352 | 0.64352 | 0.64352 | 0.0 | 84.23 Neigh | 0.0147 | 0.0147 | 0.0147 | 0.0 | 1.92 Comm | 0.025605 | 0.025605 | 0.025605 | 0.0 | 3.35 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.03 Modify | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.14 Other | | 0.07889 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1276764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276764 -389.30389 -389.30389 130.78742 193.15748 16.866115 182.33867 -389.30389 0 1276800 -389.30456 -389.30456 -3.6077204 -5.9942801 -11.422548 6.5936669 -389.30456 0 1276900 -389.30512 -389.30512 9.6852785 19.847503 2.5656714 6.6426609 -389.30512 0 1277000 -389.30516 -389.30516 0.60655549 0.62598178 0.62436681 0.56931787 -389.30516 0 1277100 -389.30516 -389.30516 -0.12959084 -0.21919397 -0.041145535 -0.12843302 -389.30516 0 1277200 -389.30516 -389.30516 -0.0016035535 -0.00013478897 -0.030629643 0.025953771 -389.30516 0 1277300 -389.30516 -389.30516 -1.9332477e-05 -5.9326334e-06 -2.3598242e-05 -2.8466555e-05 -389.30516 0 1277314 -389.30516 -389.30516 0.00013034705 7.3467421e-05 0.00049247114 -0.00017489742 -389.30516 0 Loop time of 0.353531 on 1 procs for 550 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 = -389.303890903 -389.305161366 -389.305161366 Force two-norm initial, final = 0.325992 6.51931e-07 Force max component initial, final = 0.234101 5.97425e-07 Final line search alpha, max atom move = 1 5.97425e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26831 | 0.26831 | 0.26831 | 0.0 | 75.90 Neigh | 0.038262 | 0.038262 | 0.038262 | 0.0 | 10.82 Comm | 0.013229 | 0.013229 | 0.013229 | 0.0 | 3.74 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.13 Other | | 0.03318 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14409 ave 14409 max 14409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14409 Ave neighs/atom = 124.216 Neighbor list builds = 119 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 : 1277314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277314 -389.30599 -389.30599 54.496442 17.565935 8.2901929 137.6332 -389.30599 0 1277400 -389.30653 -389.30653 -55.686863 -72.910594 -60.702431 -33.447564 -389.30653 0 1277500 -389.30659 -389.30659 -7.8205986 -8.7906193 -6.9892497 -7.6819268 -389.30659 0 1277600 -389.30659 -389.30659 -0.32047901 -0.22417476 -0.43476754 -0.30249472 -389.30659 0 1277700 -389.30659 -389.30659 0.16790498 0.064942818 0.22473239 0.21403973 -389.30659 0 1277800 -389.30659 -389.30659 0.12481227 0.07305706 0.30523702 -0.0038572563 -389.30659 0 1277900 -389.30659 -389.30659 0.024548819 0.018224762 0.032312515 0.023109181 -389.30659 0 1278000 -389.30659 -389.30659 0.15582969 0.041684873 0.18628653 0.23951766 -389.30659 0 1278064 -389.30659 -389.30659 0.032249114 0.036286331 0.015354852 0.045106159 -389.30659 0 Loop time of 0.483293 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 = -389.305988961 -389.306589739 -389.306589739 Force two-norm initial, final = 0.169819 7.30728e-05 Force max component initial, final = 0.166912 5.46812e-05 Final line search alpha, max atom move = 1 5.46812e-05 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39206 | 0.39206 | 0.39206 | 0.0 | 81.12 Neigh | 0.022514 | 0.022514 | 0.022514 | 0.0 | 4.66 Comm | 0.017076 | 0.017076 | 0.017076 | 0.0 | 3.53 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.15 Other | | 0.05079 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 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 : 1278064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278064 -389.30875 -389.30875 16.515203 18.647592 -5.3951059 36.293124 -389.30875 0 1278100 -389.30877 -389.30877 -1.0381552 -2.0974428 -0.59698386 -0.42003875 -389.30877 0 1278200 -389.30877 -389.30877 -0.058248371 0.024603058 -0.15535784 -0.043990333 -389.30877 0 1278300 -389.30877 -389.30877 0.17908348 0.19068516 0.30766042 0.038904872 -389.30877 0 1278400 -389.30877 -389.30877 0.0055365948 0.017444066 -0.007909123 0.0070748416 -389.30877 0 1278500 -389.30877 -389.30877 0.0017397892 0.0017940476 0.0017813285 0.0016439915 -389.30877 0 1278600 -389.30877 -389.30877 -0.0010265922 -0.002309165 6.9208483e-05 -0.00083982019 -389.30877 0 1278700 -389.30877 -389.30877 3.5601864e-06 1.6569256e-05 -1.0261961e-05 4.3732634e-06 -389.30877 0 1278800 -389.30877 -389.30877 1.0906013e-05 1.2325338e-05 1.0301558e-05 1.0091144e-05 -389.30877 0 1278900 -389.30877 -389.30877 -2.414854e-10 6.4748167e-08 8.9625649e-08 -1.5509827e-07 -389.30877 0 1278972 -389.30877 -389.30877 -8.9919151e-10 8.0813256e-09 -9.7056105e-09 -1.0732896e-09 -389.30877 0 Loop time of 0.520502 on 1 procs for 908 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 = -389.308754038 -389.308774743 -389.308774743 Force two-norm initial, final = 0.05011 1.78014e-11 Force max component initial, final = 0.0440317 1.17763e-11 Final line search alpha, max atom move = 1 1.17763e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44121 | 0.44121 | 0.44121 | 0.0 | 84.77 Neigh | 0.0043578 | 0.0043578 | 0.0043578 | 0.0 | 0.84 Comm | 0.017601 | 0.017601 | 0.017601 | 0.0 | 3.38 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.03 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.15 Other | | 0.05641 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 1278972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278972 -389.31051 -389.31051 -37.334576 7.7844102 -35.867521 -83.920617 -389.31051 0 1279000 -389.31059 -389.31059 2.5377128 2.9366462 2.1656992 2.5107929 -389.31059 0 1279100 -389.31062 -389.31062 0.19435239 0.42515588 -0.19561585 0.35351714 -389.31062 0 1279191 -389.31062 -389.31062 -0.0070521222 -0.01185561 -0.014105376 0.0048046186 -389.31062 0 Loop time of 0.147041 on 1 procs for 219 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 = -389.310511083 -389.310624012 -389.310624012 Force two-norm initial, final = 0.112185 3.03491e-05 Force max component initial, final = 0.101821 1.71121e-05 Final line search alpha, max atom move = 1 1.71121e-05 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11868 | 0.11868 | 0.11868 | 0.0 | 80.71 Neigh | 0.0066485 | 0.0066485 | 0.0066485 | 0.0 | 4.52 Comm | 0.0053499 | 0.0053499 | 0.0053499 | 0.0 | 3.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.02 Modify | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.14 Other | | 0.01612 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 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 : 1279191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279191 -389.31122 -389.31122 -132.00248 -114.95168 -75.969234 -205.08654 -389.31122 0 1279200 -389.31154 -389.31154 -6.1561108 -11.727936 -21.958455 15.218058 -389.31154 0 1279300 -389.31192 -389.31192 0.86270449 1.4323243 1.6146063 -0.45881713 -389.31192 0 1279400 -389.31193 -389.31193 1.6794467 2.9671805 1.3077138 0.76344596 -389.31193 0 1279500 -389.31193 -389.31193 1.1388202 1.8403865 1.3423408 0.23373341 -389.31193 0 1279600 -389.31193 -389.31193 -0.87296239 -0.90325386 -0.85233214 -0.86330117 -389.31193 0 1279700 -389.31193 -389.31193 0.36990289 0.47499858 0.29587127 0.33883884 -389.31193 0 1279800 -389.31193 -389.31193 0.091593288 0.38394567 0.00069721031 -0.10986302 -389.31193 0 1279900 -389.31193 -389.31193 -0.00066021329 0.0047940487 -0.012150817 0.0053761284 -389.31193 0 1279922 -389.31193 -389.31193 0.058668453 0.062056918 0.061163929 0.052784511 -389.31193 0 Loop time of 0.46648 on 1 procs for 731 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 = -389.311219661 -389.311931136 -389.311931136 Force two-norm initial, final = 0.302782 0.000125838 Force max component initial, final = 0.248803 7.52591e-05 Final line search alpha, max atom move = 1 7.52591e-05 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3696 | 0.3696 | 0.3696 | 0.0 | 79.23 Neigh | 0.031611 | 0.031611 | 0.031611 | 0.0 | 6.78 Comm | 0.016915 | 0.016915 | 0.016915 | 0.0 | 3.63 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.13 Other | | 0.04764 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 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 : 1279922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279922 -389.31634 -389.31634 -248.97059 -325.54315 -90.934038 -330.43457 -389.31634 0 1280000 -389.31858 -389.31858 -29.925731 -81.361657 23.470798 -31.886333 -389.31858 0 1280100 -389.31865 -389.31865 0.64692035 0.61090828 0.71134026 0.61851251 -389.31865 0 1280200 -389.31865 -389.31865 -0.040567308 0.15202822 -0.15166591 -0.12206424 -389.31865 0 1280287 -389.31865 -389.31865 0.0010276915 0.0020976588 0.0005527019 0.00043271393 -389.31865 0 Loop time of 0.233159 on 1 procs for 365 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 = -389.316341313 -389.318648809 -389.318648809 Force two-norm initial, final = 0.578504 3.34576e-06 Force max component initial, final = 0.400737 2.54262e-06 Final line search alpha, max atom move = 1 2.54262e-06 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18539 | 0.18539 | 0.18539 | 0.0 | 79.51 Neigh | 0.015273 | 0.015273 | 0.015273 | 0.0 | 6.55 Comm | 0.0084076 | 0.0084076 | 0.0084076 | 0.0 | 3.61 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.02 Modify | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.13 Other | | 0.02374 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14409 ave 14409 max 14409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14409 Ave neighs/atom = 124.216 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 : 1280287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280287 -389.33058 -389.33058 -224.66492 -257.09631 -77.841789 -339.05665 -389.33058 0 1280300 -389.33199 -389.33199 24.28566 29.460792 16.46404 26.932148 -389.33199 0 1280400 -389.33306 -389.33306 -29.047235 -56.986396 -56.896366 26.741059 -389.33306 0 1280500 -389.3331 -389.3331 1.6468908 0.52444373 2.3318879 2.0843407 -389.3331 0 1280600 -389.3331 -389.3331 0.23508411 -0.21576928 1.2290002 -0.30797856 -389.3331 0 1280700 -389.33311 -389.33311 0.23539945 -0.38848986 0.40186894 0.69281927 -389.33311 0 1280800 -389.33311 -389.33311 0.61306319 0.58378898 0.53081008 0.72459052 -389.33311 0 1280900 -389.33311 -389.33311 0.13313724 0.0032394961 0.26366086 0.13251137 -389.33311 0 1281000 -389.33311 -389.33311 -0.095693195 -0.15818353 0.11949287 -0.24838892 -389.33311 0 1281100 -389.33311 -389.33311 4.9515308e-05 0.0056731553 -0.0090328258 0.0035082164 -389.33311 0 1281200 -389.33311 -389.33311 0.00018918947 6.4039072e-05 0.0035290367 -0.0030255074 -389.33311 0 1281217 -389.33311 -389.33311 -0.00056707501 -0.00060857693 -0.00061666584 -0.00047598227 -389.33311 0 Loop time of 0.571922 on 1 procs for 930 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.330581905 -389.333105892 -389.333105892 Force two-norm initial, final = 0.530752 1.50355e-06 Force max component initial, final = 0.410922 7.46702e-07 Final line search alpha, max atom move = 1 7.46702e-07 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46726 | 0.46726 | 0.46726 | 0.0 | 81.70 Neigh | 0.024288 | 0.024288 | 0.024288 | 0.0 | 4.25 Comm | 0.019906 | 0.019906 | 0.019906 | 0.0 | 3.48 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.03 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.14 Other | | 0.05948 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 80 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 : 1281217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281217 -389.34928 -389.34928 -172.71129 -147.07828 -61.488719 -309.56687 -389.34928 0 1281300 -389.35104 -389.35104 8.9911191 30.54412 -7.0444877 3.4737252 -389.35104 0 1281400 -389.3512 -389.3512 -1.9775401 -2.3939509 -3.0980685 -0.44060079 -389.3512 0 1281500 -389.3512 -389.3512 -1.8132877 -2.731624 -0.86589827 -1.8423407 -389.3512 0 1281600 -389.35121 -389.35121 -0.014311286 -0.033878609 0.26724236 -0.27629761 -389.35121 0 1281700 -389.35121 -389.35121 -0.012082869 -0.013634902 -0.013827804 -0.0087859013 -389.35121 0 1281717 -389.35121 -389.35121 0.0033899831 0.0035413361 0.002797464 0.0038311491 -389.35121 0 Loop time of 0.316417 on 1 procs for 500 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.349278077 -389.351208416 -389.351208416 Force two-norm initial, final = 0.429617 1.22316e-05 Force max component initial, final = 0.374942 4.64138e-06 Final line search alpha, max atom move = 1 4.64138e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24506 | 0.24506 | 0.24506 | 0.0 | 77.45 Neigh | 0.028814 | 0.028814 | 0.028814 | 0.0 | 9.11 Comm | 0.011574 | 0.011574 | 0.011574 | 0.0 | 3.66 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.13 Other | | 0.03047 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 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 : 1281717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281717 -389.36742 -389.36742 -145.01997 -86.026992 -48.814444 -300.21847 -389.36742 0 1281800 -389.36907 -389.36907 -5.4301155 1.1257864 -7.0842306 -10.331902 -389.36907 0 1281900 -389.36911 -389.36911 0.36713247 1.016619 0.016522396 0.068255994 -389.36911 0 1282000 -389.36911 -389.36911 0.1417759 0.27875027 0.049660223 0.096917213 -389.36911 0 1282100 -389.36911 -389.36911 -0.0026212268 0.016185576 -0.036468911 0.012419654 -389.36911 0 1282200 -389.36911 -389.36911 -0.024074871 -0.023201832 -0.024818302 -0.024204478 -389.36911 0 1282300 -389.36911 -389.36911 -0.0096174978 -0.011795622 -0.011413888 -0.0056429836 -389.36911 0 1282362 -389.36911 -389.36911 0.00088339504 -8.6935989e-05 -0.0016204914 0.0043576126 -389.36911 0 Loop time of 0.388665 on 1 procs for 645 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 = -389.367416975 -389.369112438 -389.369112438 Force two-norm initial, final = 0.391938 9.76825e-06 Force max component initial, final = 0.363453 5.27671e-06 Final line search alpha, max atom move = 1 5.27671e-06 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30907 | 0.30907 | 0.30907 | 0.0 | 79.52 Neigh | 0.026211 | 0.026211 | 0.026211 | 0.0 | 6.74 Comm | 0.013994 | 0.013994 | 0.013994 | 0.0 | 3.60 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.14 Other | | 0.03877 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 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 : 1282362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282362 -389.38258 -389.38258 -132.49752 -59.439854 -39.564089 -298.48863 -389.38258 0 1282400 -389.38405 -389.38405 -7.5717411 -14.0288 -2.1533674 -6.5330562 -389.38405 0 1282500 -389.38423 -389.38423 7.7533943 4.8196459 10.459199 7.9813384 -389.38423 0 1282600 -389.38424 -389.38424 -0.02754257 0.012439945 -0.061933735 -0.03313392 -389.38424 0 1282700 -389.38424 -389.38424 -0.0043151275 -0.01776958 0.014818195 -0.0099939971 -389.38424 0 1282709 -389.38424 -389.38424 0.013315325 0.010339924 0.015319692 0.01428636 -389.38424 0 Loop time of 0.242918 on 1 procs for 347 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 = -389.382582026 -389.384235338 -389.384235338 Force two-norm initial, final = 0.381843 3.44712e-05 Force max component initial, final = 0.361229 1.85321e-05 Final line search alpha, max atom move = 1 1.85321e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18781 | 0.18781 | 0.18781 | 0.0 | 77.31 Neigh | 0.020751 | 0.020751 | 0.020751 | 0.0 | 8.54 Comm | 0.0089815 | 0.0089815 | 0.0089815 | 0.0 | 3.70 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.03 Modify | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.13 Other | | 0.02498 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14487 ave 14487 max 14487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14487 Ave neighs/atom = 124.888 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 : 1282709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282709 -389.39415 -389.39415 -179.48449 -142.97829 -67.581164 -327.89404 -389.39415 0 1282800 -389.39623 -389.39623 -1.3797574 -2.6001927 -0.31508132 -1.2239981 -389.39623 0 1282900 -389.39627 -389.39627 -0.27022729 -0.25147868 -0.27147455 -0.28772864 -389.39627 0 1283000 -389.39627 -389.39627 -0.00010059857 0.0029110484 0.0035355039 -0.006748348 -389.39627 0 1283100 -389.39627 -389.39627 -3.7760548e-05 0.00025597306 -0.00027613539 -9.311932e-05 -389.39627 0 1283200 -389.39627 -389.39627 3.4855302e-08 3.9287181e-08 2.9723189e-08 3.5555536e-08 -389.39627 0 1283217 -389.39627 -389.39627 1.4994705e-07 1.6048416e-07 1.2012066e-07 1.6923632e-07 -389.39627 0 Loop time of 0.331687 on 1 procs for 508 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.394145838 -389.396269093 -389.396269093 Force two-norm initial, final = 0.452367 3.1865e-10 Force max component initial, final = 0.396692 2.04774e-10 Final line search alpha, max atom move = 1 2.04774e-10 Iterations, force evaluations = 508 1015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26196 | 0.26196 | 0.26196 | 0.0 | 78.98 Neigh | 0.02276 | 0.02276 | 0.02276 | 0.0 | 6.86 Comm | 0.01217 | 0.01217 | 0.01217 | 0.0 | 3.67 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.03 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.14 Other | | 0.03426 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14463 ave 14463 max 14463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14463 Ave neighs/atom = 124.681 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 : 1283217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283217 -389.40671 -389.40671 -273.91223 -264.04615 -121.20522 -436.48531 -389.40671 0 1283300 -389.41086 -389.41086 -6.4822783 -5.1879391 -3.084474 -11.174422 -389.41086 0 1283400 -389.41097 -389.41097 0.53876939 2.2823016 -0.38132998 -0.2846635 -389.41097 0 1283500 -389.41097 -389.41097 0.78586531 0.091919863 1.8015678 0.46410828 -389.41097 0 1283600 -389.41097 -389.41097 -0.26119956 -0.22672155 0.14351033 -0.70038744 -389.41097 0 1283700 -389.41097 -389.41097 -0.11582665 -0.12279759 -0.11849553 -0.10618683 -389.41097 0 1283800 -389.41097 -389.41097 -0.00046190267 -0.00016928623 -0.00095586043 -0.00026056136 -389.41097 0 1283823 -389.41097 -389.41097 6.8278739e-05 0.00058394262 -0.00082367612 0.00044456972 -389.41097 0 Loop time of 0.407997 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 = -389.406705775 -389.410973966 -389.410973966 Force two-norm initial, final = 0.646822 1.34145e-06 Force max component initial, final = 0.527863 9.9518e-07 Final line search alpha, max atom move = 1 9.9518e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31536 | 0.31536 | 0.31536 | 0.0 | 77.29 Neigh | 0.035114 | 0.035114 | 0.035114 | 0.0 | 8.61 Comm | 0.015275 | 0.015275 | 0.015275 | 0.0 | 3.74 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.15 Other | | 0.04157 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14507 ave 14507 max 14507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14507 Ave neighs/atom = 125.06 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 : 1283823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283823 -389.4295 -389.4295 -374.0054 -269.38894 -149.86689 -702.76038 -389.4295 0 1283900 -389.43782 -389.43782 -36.171439 -89.369175 -17.9156 -1.2295423 -389.43782 0 1284000 -389.43881 -389.43881 2.2625768 -1.1107696 2.5720836 5.3264164 -389.43881 0 1284100 -389.43885 -389.43885 -0.55942026 -0.82644722 -0.81539489 -0.036418662 -389.43885 0 1284200 -389.43885 -389.43885 0.054096863 0.056322453 0.056560639 0.049407498 -389.43885 0 1284300 -389.43885 -389.43885 0.035091785 0.043211389 0.026403574 0.035660393 -389.43885 0 1284392 -389.43885 -389.43885 0.020445833 -0.0052809046 0.048919637 0.017698767 -389.43885 0 Loop time of 0.369828 on 1 procs for 569 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 = -389.429500521 -389.438849481 -389.438849481 Force two-norm initial, final = 0.940762 7.92666e-05 Force max component initial, final = 0.849272 5.90382e-05 Final line search alpha, max atom move = 1 5.90382e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27242 | 0.27242 | 0.27242 | 0.0 | 73.66 Neigh | 0.048528 | 0.048528 | 0.048528 | 0.0 | 13.12 Comm | 0.014273 | 0.014273 | 0.014273 | 0.0 | 3.86 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.12 Other | | 0.03408 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14593 ave 14593 max 14593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14593 Ave neighs/atom = 125.802 Neighbor list builds = 150 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 : 1284392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284392 -389.46962 -389.46962 -331.38294 -178.44045 -149.11952 -666.58884 -389.46962 0 1284400 -389.47284 -389.47284 -18.855826 -168.0341 -14.713753 126.18037 -389.47284 0 1284500 -389.47582 -389.47582 -3.9025961 -2.1759325 -4.3583769 -5.173479 -389.47582 0 1284600 -389.47588 -389.47588 -0.10702492 -0.74155431 0.70184909 -0.28136954 -389.47588 0 1284700 -389.47588 -389.47588 0.72468857 0.37733502 0.43849508 1.3582356 -389.47588 0 1284800 -389.47588 -389.47588 -0.0019790945 -0.1277983 0.050525794 0.071335226 -389.47588 0 1284900 -389.47588 -389.47588 -0.0067614446 0.0019430244 -0.012784793 -0.0094425652 -389.47588 0 1284939 -389.47588 -389.47588 0.01282686 0.013220702 0.015373182 0.0098866972 -389.47588 0 Loop time of 0.361588 on 1 procs for 547 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 = -389.469617276 -389.475883819 -389.475883819 Force two-norm initial, final = 0.866808 3.59865e-05 Force max component initial, final = 0.804726 1.85439e-05 Final line search alpha, max atom move = 1 1.85439e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27251 | 0.27251 | 0.27251 | 0.0 | 75.36 Neigh | 0.039663 | 0.039663 | 0.039663 | 0.0 | 10.97 Comm | 0.01369 | 0.01369 | 0.01369 | 0.0 | 3.79 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.03 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.13 Other | | 0.03513 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 126 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 : 1284939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284939 -389.50771 -389.50771 -306.23866 -191.52259 -180.36862 -546.82476 -389.50771 0 1285000 -389.5116 -389.5116 0.43157265 13.840148 15.272918 -27.818348 -389.5116 0 1285100 -389.51175 -389.51175 -0.44502803 -2.2879385 -0.4185985 1.3714529 -389.51175 0 1285200 -389.51175 -389.51175 0.90459303 1.9001656 0.47996404 0.33364946 -389.51175 0 1285300 -389.51175 -389.51175 -2.2918963e-05 -2.3093815e-05 -7.4010063e-05 2.8346989e-05 -389.51175 0 1285368 -389.51175 -389.51175 4.303899e-06 -0.00010981777 2.2006876e-05 0.00010072259 -389.51175 0 Loop time of 0.280876 on 1 procs for 429 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 = -389.507709606 -389.511751965 -389.511751965 Force two-norm initial, final = 0.746221 3.38862e-07 Force max component initial, final = 0.659688 1.32396e-07 Final line search alpha, max atom move = 1 1.32396e-07 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2169 | 0.2169 | 0.2169 | 0.0 | 77.22 Neigh | 0.025053 | 0.025053 | 0.025053 | 0.0 | 8.92 Comm | 0.010451 | 0.010451 | 0.010451 | 0.0 | 3.72 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.14 Other | | 0.02801 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 1285368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285368 -389.53967 -389.53967 -279.67713 -218.7013 -200.40365 -419.92642 -389.53967 0 1285400 -389.54173 -389.54173 16.347791 10.803246 22.205706 16.03442 -389.54173 0 1285500 -389.54202 -389.54202 6.4735395 0.30851956 13.639051 5.4730483 -389.54202 0 1285600 -389.54203 -389.54203 0.36549443 0.70220995 -0.060763919 0.45503727 -389.54203 0 1285700 -389.54203 -389.54203 0.31233762 0.11129078 0.8803922 -0.054670128 -389.54203 0 1285800 -389.54203 -389.54203 -0.38556148 -0.70283898 -0.12232743 -0.33151804 -389.54203 0 1285900 -389.54203 -389.54203 -0.070542452 0.031078673 -0.1698317 -0.072874325 -389.54203 0 1285984 -389.54203 -389.54203 -0.011481619 -0.02879809 0.0030496518 -0.0086964177 -389.54203 0 Loop time of 0.364109 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.539670847 -389.54202709 -389.54202709 Force two-norm initial, final = 0.631341 4.32585e-05 Force max component initial, final = 0.506323 3.47071e-05 Final line search alpha, max atom move = 1 3.47071e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29511 | 0.29511 | 0.29511 | 0.0 | 81.05 Neigh | 0.018842 | 0.018842 | 0.018842 | 0.0 | 5.17 Comm | 0.012951 | 0.012951 | 0.012951 | 0.0 | 3.56 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.14 Other | | 0.03661 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 1285984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285984 -389.56065 -389.56065 -187.66192 -165.20866 -148.25031 -249.52679 -389.56065 0 1286000 -389.56126 -389.56126 -4.0452466 -16.883254 -2.5428771 7.2903909 -389.56126 0 1286100 -389.56144 -389.56144 11.160458 18.440039 2.7168112 12.324522 -389.56144 0 1286200 -389.56144 -389.56144 -1.2212617 -2.0387088 -1.0965453 -0.52853112 -389.56144 0 1286300 -389.56144 -389.56144 -0.1300941 -0.11616682 -0.15618699 -0.11792848 -389.56144 0 1286400 -389.56144 -389.56144 -0.00096474405 -0.00075896499 -0.00091474088 -0.0012205263 -389.56144 0 1286438 -389.56144 -389.56144 -3.1175309e-06 -5.131481e-05 6.2383242e-05 -2.0421025e-05 -389.56144 0 Loop time of 0.270973 on 1 procs for 454 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 = -389.560650089 -389.561443693 -389.561443693 Force two-norm initial, final = 0.408942 1.25636e-07 Force max component initial, final = 0.300733 7.51686e-08 Final line search alpha, max atom move = 1 7.51686e-08 Iterations, force evaluations = 454 907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21902 | 0.21902 | 0.21902 | 0.0 | 80.83 Neigh | 0.014098 | 0.014098 | 0.014098 | 0.0 | 5.20 Comm | 0.0096612 | 0.0096612 | 0.0096612 | 0.0 | 3.57 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.03 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.15 Other | | 0.02771 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 1286438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286438 -389.56625 -389.56625 -87.988882 -102.42426 -86.390067 -75.152322 -389.56625 0 1286500 -389.56631 -389.56631 1.2263678 5.6043079 -0.46410858 -1.4610959 -389.56631 0 1286600 -389.56632 -389.56632 0.31698557 0.86685274 0.25520898 -0.171105 -389.56632 0 1286700 -389.56632 -389.56632 0.48808407 -0.065361126 0.8842245 0.64538885 -389.56632 0 1286800 -389.56632 -389.56632 1.256481 -0.12078824 0.73011559 3.1601157 -389.56632 0 1286900 -389.56632 -389.56632 0.060583983 0.044247801 0.055421569 0.08208258 -389.56632 0 1287000 -389.56632 -389.56632 -0.057488149 -0.039657678 -0.062633346 -0.070173422 -389.56632 0 1287100 -389.56632 -389.56632 0.00020008601 -0.0012675934 0.0019939461 -0.00012609473 -389.56632 0 1287200 -389.56632 -389.56632 2.6591445e-06 9.6440861e-08 5.7500066e-06 2.1309861e-06 -389.56632 0 1287264 -389.56632 -389.56632 2.1180655e-08 3.2801788e-08 4.2635271e-08 -1.1895095e-08 -389.56632 0 Loop time of 0.4794 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 = -389.566253634 -389.566316695 -389.566316695 Force two-norm initial, final = 0.186102 1.7558e-10 Force max component initial, final = 0.12341 5.13668e-11 Final line search alpha, max atom move = 1 5.13668e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40398 | 0.40398 | 0.40398 | 0.0 | 84.27 Neigh | 0.0064914 | 0.0064914 | 0.0064914 | 0.0 | 1.35 Comm | 0.016389 | 0.016389 | 0.016389 | 0.0 | 3.42 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.15 Other | | 0.0517 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 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 : 1287264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287264 -389.55641 -389.55641 0.8193222 -42.121806 -35.846749 80.426522 -389.55641 0 1287300 -389.55651 -389.55651 -2.0502459 1.3872763 -10.592523 3.0545095 -389.55651 0 1287400 -389.55652 -389.55652 -0.3752158 -0.3197424 -0.4297523 -0.37615268 -389.55652 0 1287500 -389.55652 -389.55652 -0.60243966 -0.5436991 -0.5658732 -0.69774667 -389.55652 0 1287600 -389.55652 -389.55652 -0.50621505 -0.53976811 -0.54165399 -0.43722305 -389.55652 0 1287700 -389.55652 -389.55652 0.0094541262 0.0098038618 -0.020139889 0.038698406 -389.55652 0 1287800 -389.55652 -389.55652 0.0071347131 0.024480297 0.027068945 -0.030145103 -389.55652 0 1287900 -389.55652 -389.55652 0.0036301237 -0.0012352564 0.0013223277 0.0108033 -389.55652 0 1287948 -389.55652 -389.55652 0.00053608663 0.0028375495 0.00047365886 -0.0017029485 -389.55652 0 Loop time of 0.404177 on 1 procs for 684 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.556410341 -389.55651637 -389.55651637 Force two-norm initial, final = 0.121168 4.09906e-06 Force max component initial, final = 0.0968937 3.41879e-06 Final line search alpha, max atom move = 1 3.41879e-06 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34107 | 0.34107 | 0.34107 | 0.0 | 84.39 Neigh | 0.0045509 | 0.0045509 | 0.0045509 | 0.0 | 1.13 Comm | 0.01383 | 0.01383 | 0.01383 | 0.0 | 3.42 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.14 Other | | 0.04407 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14621 ave 14621 max 14621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14621 Ave neighs/atom = 126.043 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 : 1287948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287948 -389.53432 -389.53432 78.70238 27.807433 2.0690512 206.23066 -389.53432 0 1288000 -389.53487 -389.53487 4.910891 -13.109527 27.472889 0.36931094 -389.53487 0 1288100 -389.53489 -389.53489 0.44482636 0.096867716 0.84668533 0.39092603 -389.53489 0 1288200 -389.53489 -389.53489 0.016085339 0.027604271 0.043519353 -0.022867607 -389.53489 0 1288300 -389.53489 -389.53489 0.05428722 -0.43547908 0.16098831 0.43735243 -389.53489 0 1288400 -389.53489 -389.53489 -0.0037904319 0.031348123 -0.0019417087 -0.04077771 -389.53489 0 1288464 -389.53489 -389.53489 -0.0028434169 -0.0027938723 -0.0030648915 -0.0026714871 -389.53489 0 Loop time of 0.320188 on 1 procs for 516 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.53431546 -389.534891483 -389.534891483 Force two-norm initial, final = 0.259638 6.228e-06 Force max component initial, final = 0.248458 3.6932e-06 Final line search alpha, max atom move = 1 3.6932e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2599 | 0.2599 | 0.2599 | 0.0 | 81.17 Neigh | 0.01439 | 0.01439 | 0.01439 | 0.0 | 4.49 Comm | 0.011511 | 0.011511 | 0.011511 | 0.0 | 3.60 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.14 Other | | 0.03387 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14621 ave 14621 max 14621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14621 Ave neighs/atom = 126.043 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 : 1288464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288464 -389.50509 -389.50509 151.50259 125.11209 30.223785 299.17189 -389.50509 0 1288500 -389.50616 -389.50616 -62.13462 -66.554448 -36.544664 -83.304747 -389.50616 0 1288600 -389.50626 -389.50626 -0.11334548 -0.47707821 0.3414925 -0.20445073 -389.50626 0 1288700 -389.50626 -389.50626 0.2160727 0.20230807 -0.36154654 0.80745659 -389.50626 0 1288800 -389.50626 -389.50626 0.070947958 0.13033987 0.1940742 -0.1115702 -389.50626 0 1288900 -389.50626 -389.50626 0.020955682 0.11834235 0.064896293 -0.1203716 -389.50626 0 1289000 -389.50626 -389.50626 0.017118132 0.0018561401 0.0091475797 0.040350677 -389.50626 0 1289100 -389.50626 -389.50626 -0.00022145115 -0.021627935 -0.018583173 0.039546755 -389.50626 0 1289200 -389.50626 -389.50626 -0.0023794577 0.015175109 -0.014270521 -0.0080429605 -389.50626 0 1289211 -389.50626 -389.50626 0.0026518934 0.0025527269 0.0027413487 0.0026616047 -389.50626 0 Loop time of 0.445096 on 1 procs for 747 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 = -389.505085881 -389.506264243 -389.506264243 Force two-norm initial, final = 0.403653 6.62301e-06 Force max component initial, final = 0.360473 3.30427e-06 Final line search alpha, max atom move = 1 3.30427e-06 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3644 | 0.3644 | 0.3644 | 0.0 | 81.87 Neigh | 0.018319 | 0.018319 | 0.018319 | 0.0 | 4.12 Comm | 0.015618 | 0.015618 | 0.015618 | 0.0 | 3.51 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.14 Other | | 0.04603 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 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 : 1289211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289211 -389.47505 -389.47505 230.36695 266.42423 53.729046 370.94757 -389.47505 0 1289300 -389.47685 -389.47685 -34.789307 -33.477247 -43.437569 -27.453105 -389.47685 0 1289400 -389.47689 -389.47689 0.023716406 0.037579872 -0.019460382 0.053029727 -389.47689 0 1289500 -389.47689 -389.47689 0.11628852 0.19597607 0.19672106 -0.043831557 -389.47689 0 1289600 -389.47689 -389.47689 -0.71451826 -1.2858457 -0.4562999 -0.40140912 -389.47689 0 1289700 -389.47689 -389.47689 -0.012852941 -0.025892758 -0.0089227981 -0.003743267 -389.47689 0 1289800 -389.47689 -389.47689 -0.015160199 -0.011367983 -0.015686063 -0.018426551 -389.47689 0 1289900 -389.47689 -389.47689 -0.041633485 0.041381426 -0.13041588 -0.035865998 -389.47689 0 1290000 -389.47689 -389.47689 -0.00049175545 -0.00050648768 -0.0011462612 0.00017748252 -389.47689 0 1290063 -389.47689 -389.47689 -9.7013859e-06 -7.0452804e-05 9.1893881e-06 3.2159258e-05 -389.47689 0 Loop time of 0.523875 on 1 procs for 852 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.475053028 -389.476888916 -389.476888916 Force two-norm initial, final = 0.565588 9.47395e-08 Force max component initial, final = 0.447059 8.49206e-08 Final line search alpha, max atom move = 1 8.49206e-08 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43333 | 0.43333 | 0.43333 | 0.0 | 82.72 Neigh | 0.015722 | 0.015722 | 0.015722 | 0.0 | 3.00 Comm | 0.018132 | 0.018132 | 0.018132 | 0.0 | 3.46 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.14 Other | | 0.05582 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 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 : 1290063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290063 -389.50348 -389.50348 -172.90161 -69.235504 -125.07644 -324.39288 -389.50348 0 1290100 -389.50477 -389.50477 -62.046664 -38.564216 -74.923113 -72.652662 -389.50477 0 1290200 -389.50489 -389.50489 -6.6406157 -8.5953556 -0.269852 -11.056639 -389.50489 0 1290300 -389.50489 -389.50489 -0.09344885 -0.12359509 -0.11396092 -0.042790541 -389.50489 0 1290373 -389.50489 -389.50489 0.054253489 0.054511589 0.053005169 0.055243708 -389.50489 0 Loop time of 0.210896 on 1 procs for 310 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 = -389.503479188 -389.504891496 -389.504891496 Force two-norm initial, final = 0.438102 0.000113409 Force max component initial, final = 0.391096 6.66078e-05 Final line search alpha, max atom move = 1 6.66078e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15516 | 0.15516 | 0.15516 | 0.0 | 73.57 Neigh | 0.027381 | 0.027381 | 0.027381 | 0.0 | 12.98 Comm | 0.0082009 | 0.0082009 | 0.0082009 | 0.0 | 3.89 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.13 Other | | 0.01984 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 1290373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290373 -389.47673 -389.47673 303.98572 414.87834 81.22751 415.85131 -389.47673 0 1290400 -389.47866 -389.47866 -112.93623 -160.56607 -126.70253 -51.540091 -389.47866 0 1290500 -389.479 -389.479 -0.3242805 -2.2749821 0.80837278 0.49376781 -389.479 0 1290600 -389.479 -389.479 -0.46629227 -0.10013056 -0.46712543 -0.83162082 -389.479 0 1290700 -389.479 -389.479 -0.20094245 0.016959826 -0.46064436 -0.15914283 -389.479 0 1290800 -389.479 -389.479 -0.73675558 -0.81059745 -0.64678824 -0.75288105 -389.479 0 1290900 -389.479 -389.479 -0.011866866 0.18776886 -0.21468304 -0.0086864189 -389.479 0 1291000 -389.479 -389.479 0.26012374 0.25014659 0.27701405 0.25321057 -389.479 0 1291100 -389.479 -389.479 -0.0064581674 0.014692466 -0.020863115 -0.013203853 -389.479 0 1291200 -389.479 -389.479 0.00051494418 0.00052426422 0.00048099629 0.00053957202 -389.479 0 1291300 -389.479 -389.479 -3.8186198e-06 -3.6850923e-06 -4.1206748e-06 -3.6500922e-06 -389.479 0 1291400 -389.479 -389.479 -2.3764286e-08 1.1956979e-07 -3.4035474e-08 -1.5682718e-07 -389.479 0 1291443 -389.479 -389.479 -2.9574496e-08 -9.13178e-09 -5.0508671e-08 -2.9083036e-08 -389.479 0 Loop time of 0.64631 on 1 procs for 1070 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 = -389.476727265 -389.479004602 -389.479004602 Force two-norm initial, final = 0.724731 7.2505e-11 Force max component initial, final = 0.50122 6.09249e-11 Final line search alpha, max atom move = 1 6.09249e-11 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53406 | 0.53406 | 0.53406 | 0.0 | 82.63 Neigh | 0.020946 | 0.020946 | 0.020946 | 0.0 | 3.24 Comm | 0.022272 | 0.022272 | 0.022272 | 0.0 | 3.45 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.14 Other | | 0.06798 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 1291443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291443 -389.46053 -389.46053 321.40639 456.2952 73.741401 434.18255 -389.46053 0 1291500 -389.4628 -389.4628 -4.3020707 -16.034893 -15.412228 18.540909 -389.4628 0 1291600 -389.46293 -389.46293 0.48626862 1.5971198 0.52265567 -0.66096958 -389.46293 0 1291700 -389.46294 -389.46294 0.84396798 0.028474738 0.80717061 1.6962586 -389.46294 0 1291800 -389.46294 -389.46294 -0.40992471 0.38078634 -1.1232962 -0.48726432 -389.46294 0 1291900 -389.46294 -389.46294 0.0068591883 -0.024339828 -0.088760564 0.13367796 -389.46294 0 1292000 -389.46294 -389.46294 -0.0021475759 0.025962749 -0.041794295 0.0093888184 -389.46294 0 1292023 -389.46294 -389.46294 -0.040627127 -0.052053447 -0.047820481 -0.022007452 -389.46294 0 Loop time of 0.359494 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 = -389.460528284 -389.462936697 -389.462936697 Force two-norm initial, final = 0.772928 0.000107221 Force max component initial, final = 0.550231 6.27755e-05 Final line search alpha, max atom move = 1 6.27755e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29329 | 0.29329 | 0.29329 | 0.0 | 81.58 Neigh | 0.015095 | 0.015095 | 0.015095 | 0.0 | 4.20 Comm | 0.012672 | 0.012672 | 0.012672 | 0.0 | 3.52 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.14 Other | | 0.03783 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14594 ave 14594 max 14594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14594 Ave neighs/atom = 125.81 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 : 1292023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292023 -389.45272 -389.45272 263.62041 324.91734 50.367511 415.57639 -389.45272 0 1292100 -389.45473 -389.45473 -21.951574 -35.266042 -13.119061 -17.46962 -389.45473 0 1292200 -389.45477 -389.45477 1.9677911 2.1973841 2.3792147 1.3267744 -389.45477 0 1292300 -389.45477 -389.45477 -1.5493612 -1.7660587 -1.2948358 -1.587189 -389.45477 0 1292400 -389.45477 -389.45477 -0.11151387 0.016318467 -0.36306758 0.01220751 -389.45477 0 1292500 -389.45477 -389.45477 -0.1629936 -0.15488932 -0.17719039 -0.15690109 -389.45477 0 1292600 -389.45477 -389.45477 -2.9844546e-05 -2.8795663e-05 -4.8046646e-05 -1.2691329e-05 -389.45477 0 1292700 -389.45477 -389.45477 2.5222211e-05 2.4977487e-05 3.3189326e-05 1.7499821e-05 -389.45477 0 1292744 -389.45477 -389.45477 5.2840197e-07 5.2520009e-07 5.572498e-07 5.0275602e-07 -389.45477 0 Loop time of 0.463506 on 1 procs for 721 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.452722145 -389.454770443 -389.454770443 Force two-norm initial, final = 0.645392 1.29815e-09 Force max component initial, final = 0.501396 6.72876e-10 Final line search alpha, max atom move = 1 6.72876e-10 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3683 | 0.3683 | 0.3683 | 0.0 | 79.46 Neigh | 0.029515 | 0.029515 | 0.029515 | 0.0 | 6.37 Comm | 0.016709 | 0.016709 | 0.016709 | 0.0 | 3.60 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.04 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.13 Other | | 0.0482 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14591 ave 14591 max 14591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14591 Ave neighs/atom = 125.784 Neighbor list builds = 84 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 : 1292744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292744 -389.44861 -389.44861 178.94809 104.12851 40.63581 392.07995 -389.44861 0 1292800 -389.45017 -389.45017 -17.59594 -13.6699 -9.7909223 -29.326998 -389.45017 0 1292900 -389.45034 -389.45034 -0.38039755 -1.8285026 3.1608714 -2.4735615 -389.45034 0 1293000 -389.45034 -389.45034 0.60257125 0.50787058 0.4538201 0.84602306 -389.45034 0 1293100 -389.45034 -389.45034 5.3598126 6.4839382 4.4725839 5.1229157 -389.45034 0 1293200 -389.45034 -389.45034 0.056101821 -0.23586177 0.11098173 0.2931855 -389.45034 0 1293300 -389.45034 -389.45034 -0.0003907162 -0.0037221455 0.0073371117 -0.0047871148 -389.45034 0 1293353 -389.45034 -389.45034 0.00011771915 0.0013743476 -0.0028439704 0.0018227802 -389.45034 0 Loop time of 0.399257 on 1 procs for 609 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 = -389.448609579 -389.450343873 -389.450343873 Force two-norm initial, final = 0.495936 4.41834e-06 Force max component initial, final = 0.473281 3.4353e-06 Final line search alpha, max atom move = 1 3.4353e-06 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30427 | 0.30427 | 0.30427 | 0.0 | 76.21 Neigh | 0.039742 | 0.039742 | 0.039742 | 0.0 | 9.95 Comm | 0.01494 | 0.01494 | 0.01494 | 0.0 | 3.74 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.13 Other | | 0.0397 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14546 ave 14546 max 14546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14546 Ave neighs/atom = 125.397 Neighbor list builds = 116 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 : 1293353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293353 -389.44377 -389.44377 162.14051 32.949464 40.898662 412.57341 -389.44377 0 1293400 -389.44544 -389.44544 14.279584 17.574074 -0.06392942 25.328609 -389.44544 0 1293500 -389.44589 -389.44589 -34.358535 -32.039877 -26.888925 -44.146803 -389.44589 0 1293600 -389.4459 -389.4459 0.82982783 -0.29020848 1.845089 0.93460292 -389.4459 0 1293700 -389.4459 -389.4459 0.077280505 -0.054107609 0.020638379 0.26531075 -389.4459 0 1293794 -389.4459 -389.4459 7.8341888e-05 0.003848116 -0.00457986 0.00096676969 -389.4459 0 Loop time of 0.303172 on 1 procs for 441 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 = -389.443769545 -389.445896504 -389.445896504 Force two-norm initial, final = 0.505045 9.98411e-06 Force max component initial, final = 0.498233 5.5351e-06 Final line search alpha, max atom move = 1 5.5351e-06 Iterations, force evaluations = 441 881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22578 | 0.22578 | 0.22578 | 0.0 | 74.47 Neigh | 0.036315 | 0.036315 | 0.036315 | 0.0 | 11.98 Comm | 0.011636 | 0.011636 | 0.011636 | 0.0 | 3.84 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.12 Other | | 0.02899 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 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 : 1293794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293794 -389.43983 -389.43983 154.86355 43.420029 37.364698 383.80593 -389.43983 0 1293800 -389.44046 -389.44046 -143.71408 -180.22107 -184.11289 -66.808281 -389.44046 0 1293900 -389.44141 -389.44141 -1.5604277 1.1643652 6.7511893 -12.596838 -389.44141 0 1294000 -389.44147 -389.44147 -0.0060876184 0.095553428 0.27414821 -0.38796449 -389.44147 0 1294100 -389.44147 -389.44147 -0.58292051 -0.67166262 -0.79839133 -0.27870759 -389.44147 0 1294200 -389.44147 -389.44147 -0.024608059 -0.061699981 0.038765645 -0.050889841 -389.44147 0 1294300 -389.44147 -389.44147 -0.0067056471 -0.0076074234 -0.0054882817 -0.0070212362 -389.44147 0 1294400 -389.44147 -389.44147 -0.00010753987 -0.00025307601 -5.2326651e-05 -1.721695e-05 -389.44147 0 1294500 -389.44147 -389.44147 -3.8837711e-05 -3.9625429e-05 -3.978865e-05 -3.7099055e-05 -389.44147 0 1294600 -389.44147 -389.44147 -1.0971276e-07 -1.0547234e-07 -1.4818465e-07 -7.5481296e-08 -389.44147 0 1294678 -389.44147 -389.44147 -2.0620313e-08 -2.091423e-08 -2.3654676e-08 -1.7292034e-08 -389.44147 0 Loop time of 0.561848 on 1 procs for 884 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 = -389.439833322 -389.441467858 -389.441467858 Force two-norm initial, final = 0.471065 5.78788e-11 Force max component initial, final = 0.46373 2.85996e-11 Final line search alpha, max atom move = 1 2.85996e-11 Iterations, force evaluations = 884 1767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44719 | 0.44719 | 0.44719 | 0.0 | 79.59 Neigh | 0.036428 | 0.036428 | 0.036428 | 0.0 | 6.48 Comm | 0.020171 | 0.020171 | 0.020171 | 0.0 | 3.59 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.03 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.14 Other | | 0.05712 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 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 : 1294678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294678 -389.43411 -389.43411 95.365977 8.9474839 23.913738 253.23671 -389.43411 0 1294700 -389.43446 -389.43446 -3.7002876 -8.1983398 1.088421 -3.9909438 -389.43446 0 1294800 -389.43466 -389.43466 -16.708329 -10.905238 -15.435381 -23.784369 -389.43466 0 1294900 -389.43468 -389.43468 -1.1598717 -1.7084434 -1.2373691 -0.53380281 -389.43468 0 1295000 -389.43468 -389.43468 -0.34861029 -0.29379659 -0.12916746 -0.62286683 -389.43468 0 1295100 -389.43469 -389.43469 6.506759e-05 0.0037365572 -0.001007379 -0.0025339754 -389.43469 0 1295200 -389.43469 -389.43469 0.0010561281 0.0010470062 0.001054318 0.0010670603 -389.43469 0 1295300 -389.43469 -389.43469 3.5127532e-05 4.0134948e-05 4.2633572e-05 2.2614076e-05 -389.43469 0 1295358 -389.43469 -389.43469 1.82826e-05 2.0624146e-05 1.89805e-05 1.5243155e-05 -389.43469 0 Loop time of 0.41111 on 1 procs for 680 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 = -389.43410571 -389.434685723 -389.434685723 Force two-norm initial, final = 0.30891 3.85858e-08 Force max component initial, final = 0.306103 2.49388e-08 Final line search alpha, max atom move = 1 2.49388e-08 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33676 | 0.33676 | 0.33676 | 0.0 | 81.91 Neigh | 0.017732 | 0.017732 | 0.017732 | 0.0 | 4.31 Comm | 0.014236 | 0.014236 | 0.014236 | 0.0 | 3.46 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.13 Other | | 0.04175 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 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 : 1295358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295358 -389.42662 -389.42662 -12.928577 -191.74323 14.243039 138.71446 -389.42662 0 1295400 -389.42682 -389.42682 0.60658043 5.9512414 -3.9624031 -0.16909695 -389.42682 0 1295500 -389.42683 -389.42683 0.20804673 0.083600236 0.38059572 0.15994424 -389.42683 0 1295600 -389.42683 -389.42683 0.21882723 0.35917111 -0.073325714 0.3706363 -389.42683 0 1295700 -389.42683 -389.42683 0.041556027 0.028336472 0.017018856 0.079312753 -389.42683 0 1295800 -389.42683 -389.42683 0.0017495584 0.0016151524 0.001656347 0.0019771759 -389.42683 0 1295900 -389.42683 -389.42683 0.00013431412 -2.6807669e-05 0.00020647866 0.00022327135 -389.42683 0 1296000 -389.42683 -389.42683 1.0922561e-05 1.4961032e-05 9.3936104e-06 8.4130399e-06 -389.42683 0 1296002 -389.42683 -389.42683 1.2557124e-07 1.8679284e-07 -2.4393269e-07 4.3385357e-07 -389.42683 0 Loop time of 0.391944 on 1 procs for 644 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.42662054 -389.426827265 -389.426827265 Force two-norm initial, final = 0.288029 2.48551e-09 Force max component initial, final = 0.231828 6.12407e-10 Final line search alpha, max atom move = 1 6.12407e-10 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32579 | 0.32579 | 0.32579 | 0.0 | 83.12 Neigh | 0.011467 | 0.011467 | 0.011467 | 0.0 | 2.93 Comm | 0.013396 | 0.013396 | 0.013396 | 0.0 | 3.42 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.13 Other | | 0.04066 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296002 -389.42194 -389.42194 -105.56724 -325.3804 5.4775013 3.20119 -389.42194 0 1296100 -389.42225 -389.42225 0.49732745 0.055992581 0.60419832 0.83179144 -389.42225 0 1296200 -389.42225 -389.42225 0.0030706678 0.083710959 -0.0062169072 -0.068282049 -389.42225 0 1296300 -389.42225 -389.42225 -0.01185274 -0.016060884 0.041084391 -0.060581726 -389.42225 0 1296388 -389.42225 -389.42225 9.0133264e-05 -0.00027905798 -0.00019857314 0.00074803091 -389.42225 0 Loop time of 0.23387 on 1 procs for 386 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 = -389.42194381 -389.422253917 -389.422253917 Force two-norm initial, final = 0.396062 5.28653e-06 Force max component initial, final = 0.393413 1.08889e-06 Final line search alpha, max atom move = 1 1.08889e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1944 | 0.1944 | 0.1944 | 0.0 | 83.12 Neigh | 0.0069191 | 0.0069191 | 0.0069191 | 0.0 | 2.96 Comm | 0.0078945 | 0.0078945 | 0.0078945 | 0.0 | 3.38 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.03 Modify | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.14 Other | | 0.02427 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 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 : 1296388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296388 -389.42354 -389.42354 -203.92759 -448.39536 -15.905909 -147.48148 -389.42354 0 1296400 -389.4243 -389.4243 -4.0791403 7.3179488 -10.933179 -8.622191 -389.4243 0 1296500 -389.42441 -389.42441 -1.5599421 -1.3764872 -0.20220987 -3.1011293 -389.42441 0 1296600 -389.42441 -389.42441 -1.0812353 -2.7943572 -0.45698675 0.007638093 -389.42441 0 1296700 -389.42441 -389.42441 -0.60134565 -1.0090729 -0.98469024 0.18972617 -389.42441 0 1296800 -389.42441 -389.42441 -0.063413881 0.014568542 -0.040772106 -0.16403808 -389.42441 0 1296874 -389.42441 -389.42441 -0.012979537 -0.012650429 -0.015494645 -0.010793536 -389.42441 0 Loop time of 0.289148 on 1 procs for 486 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 = -389.423536842 -389.4244125 -389.4244125 Force two-norm initial, final = 0.575031 2.75301e-05 Force max component initial, final = 0.542057 1.87203e-05 Final line search alpha, max atom move = 1 1.87203e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23868 | 0.23868 | 0.23868 | 0.0 | 82.55 Neigh | 0.010808 | 0.010808 | 0.010808 | 0.0 | 3.74 Comm | 0.0098522 | 0.0098522 | 0.0098522 | 0.0 | 3.41 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.14 Other | | 0.02932 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 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 : 1296874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296874 -389.43267 -389.43267 -186.1814 -363.37534 -6.7828891 -188.38597 -389.43267 0 1296900 -389.43345 -389.43345 -13.498478 -9.2664049 -26.07303 -5.156 -389.43345 0 1297000 -389.43351 -389.43351 0.18498034 0.29235166 0.31277316 -0.050183812 -389.43351 0 1297100 -389.43351 -389.43351 -0.0027315438 0.059336972 -0.1662927 0.098761094 -389.43351 0 1297175 -389.43351 -389.43351 -3.8400865e-05 0.0014073921 -0.0084186052 0.0068960104 -389.43351 0 Loop time of 0.189827 on 1 procs for 301 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 = -389.432668938 -389.433512746 -389.433512746 Force two-norm initial, final = 0.499231 1.47314e-05 Force max component initial, final = 0.439132 1.01685e-05 Final line search alpha, max atom move = 1 1.01685e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15191 | 0.15191 | 0.15191 | 0.0 | 80.03 Neigh | 0.011377 | 0.011377 | 0.011377 | 0.0 | 5.99 Comm | 0.0067718 | 0.0067718 | 0.0067718 | 0.0 | 3.57 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.13 Other | | 0.01947 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14541 Ave neighs/atom = 125.353 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 : 1297175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297175 -389.44425 -389.44425 -114.57149 -210.97018 20.854222 -153.59851 -389.44425 0 1297200 -389.44467 -389.44467 -1.6285836 -3.1287296 -5.3501281 3.5931068 -389.44467 0 1297300 -389.44472 -389.44472 -0.04357014 -0.10248212 -0.039778563 0.01155026 -389.44472 0 1297400 -389.44472 -389.44472 0.10527511 0.22995887 0.21943682 -0.13357037 -389.44472 0 1297500 -389.44472 -389.44472 0.011332868 0.0092678112 0.010422344 0.01430845 -389.44472 0 1297553 -389.44472 -389.44472 0.0084294103 0.010202683 0.0019311549 0.013154393 -389.44472 0 Loop time of 0.251196 on 1 procs for 378 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 = -389.444249281 -389.444717928 -389.444717928 Force two-norm initial, final = 0.320236 2.8388e-05 Force max component initial, final = 0.254878 1.58913e-05 Final line search alpha, max atom move = 1 1.58913e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2012 | 0.2012 | 0.2012 | 0.0 | 80.10 Neigh | 0.014306 | 0.014306 | 0.014306 | 0.0 | 5.70 Comm | 0.0090013 | 0.0090013 | 0.0090013 | 0.0 | 3.58 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.03 Modify | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.14 Other | | 0.02626 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14541 Ave neighs/atom = 125.353 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 : 1297553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297553 -389.45335 -389.45335 -41.637971 -91.718586 53.274869 -86.470195 -389.45335 0 1297600 -389.45349 -389.45349 -9.8227358 -6.5035523 -15.626129 -7.3385265 -389.45349 0 1297700 -389.4535 -389.4535 -0.0095466716 0.049841557 -0.11635809 0.037876514 -389.4535 0 1297800 -389.4535 -389.4535 0.20329106 0.19385266 0.21007779 0.20594272 -389.4535 0 1297900 -389.4535 -389.4535 -0.0056369962 -0.020395251 0.013909634 -0.010425372 -389.4535 0 1298000 -389.4535 -389.4535 0.0017817536 0.00068783944 0.001785342 0.0028720794 -389.4535 0 1298100 -389.4535 -389.4535 -9.226366e-08 -5.0748496e-05 2.9226681e-05 2.1245023e-05 -389.4535 0 1298200 -389.4535 -389.4535 -3.9447342e-07 -3.7174663e-07 -6.9062286e-07 -1.2105077e-07 -389.4535 0 1298300 -389.4535 -389.4535 9.5355327e-09 -7.2416329e-09 1.7643397e-08 1.8204834e-08 -389.4535 0 1298400 -389.4535 -389.4535 3.3731255e-09 -1.3221058e-09 1.0356513e-08 1.0849688e-09 -389.4535 0 1298447 -389.4535 -389.4535 -2.2188962e-09 -3.6373047e-09 -2.0837395e-09 -9.3564443e-10 -389.4535 0 Loop time of 0.525978 on 1 procs for 894 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 = -389.453348776 -389.453497858 -389.453497858 Force two-norm initial, final = 0.16767 6.61712e-12 Force max component initial, final = 0.110787 4.39364e-12 Final line search alpha, max atom move = 1 4.39364e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44171 | 0.44171 | 0.44171 | 0.0 | 83.98 Neigh | 0.010695 | 0.010695 | 0.010695 | 0.0 | 2.03 Comm | 0.017836 | 0.017836 | 0.017836 | 0.0 | 3.39 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.14 Other | | 0.05487 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14525 ave 14525 max 14525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14525 Ave neighs/atom = 125.216 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 : 1298447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298447 -389.45709 -389.45709 27.487425 -2.9725287 90.82279 -5.3879859 -389.45709 0 1298500 -389.45709 -389.45709 -0.011357944 -0.062897744 -0.063573737 0.092397648 -389.45709 0 1298600 -389.45709 -389.45709 -0.026357255 -0.028248715 -0.027152454 -0.023670594 -389.45709 0 1298629 -389.45709 -389.45709 -0.015362713 -0.01767369 -0.017763113 -0.010651336 -389.45709 0 Loop time of 0.112317 on 1 procs for 182 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 = -389.457085438 -389.457092559 -389.457092559 Force two-norm initial, final = 0.109967 3.5684e-05 Force max component initial, final = 0.109697 2.14527e-05 Final line search alpha, max atom move = 1 2.14527e-05 Iterations, force evaluations = 182 364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095556 | 0.095556 | 0.095556 | 0.0 | 85.08 Neigh | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.54 Comm | 0.0037205 | 0.0037205 | 0.0037205 | 0.0 | 3.31 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.03 Modify | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.14 Other | | 0.01223 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14541 Ave neighs/atom = 125.353 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 : 1298629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298629 -389.45446 -389.45446 96.940259 72.432838 135.8728 82.51514 -389.45446 0 1298700 -389.45461 -389.45461 -1.219034 2.660001 -3.5454752 -2.7716278 -389.45461 0 1298800 -389.45461 -389.45461 0.076984692 0.069108836 0.053723494 0.10812175 -389.45461 0 1298900 -389.45461 -389.45461 -0.038438871 -0.10076475 0.056826515 -0.071378378 -389.45461 0 1298965 -389.45461 -389.45461 0.0043661661 -0.024652002 0.0089636134 0.028786887 -389.45461 0 Loop time of 0.212031 on 1 procs for 336 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.454463779 -389.454608425 -389.454608425 Force two-norm initial, final = 0.212832 5.08744e-05 Force max component initial, final = 0.164114 3.47742e-05 Final line search alpha, max atom move = 1 3.47742e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17426 | 0.17426 | 0.17426 | 0.0 | 82.18 Neigh | 0.0080426 | 0.0080426 | 0.0080426 | 0.0 | 3.79 Comm | 0.0073671 | 0.0073671 | 0.0073671 | 0.0 | 3.47 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.03 Modify | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.14 Other | | 0.02201 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14549 ave 14549 max 14549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14549 Ave neighs/atom = 125.422 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 : 1298965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298965 -389.4467 -389.4467 148.51568 135.45119 183.23892 126.85692 -389.4467 0 1299000 -389.44718 -389.44718 -3.7862267 -3.3983663 -0.81254282 -7.1477711 -389.44718 0 1299100 -389.44722 -389.44722 0.57180358 0.27415692 1.102726 0.33852781 -389.44722 0 1299200 -389.44722 -389.44722 0.25611945 0.47208905 0.076891628 0.21937766 -389.44722 0 1299300 -389.44722 -389.44722 0.26587207 -0.11718658 0.61307578 0.30172701 -389.44722 0 1299400 -389.44722 -389.44722 -0.0036809198 0.030925108 -0.054391249 0.012423382 -389.44722 0 1299476 -389.44722 -389.44722 -0.021433562 0.0059957075 -0.035988483 -0.034307909 -389.44722 0 Loop time of 0.325227 on 1 procs for 511 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 = -389.446700467 -389.447224151 -389.447224151 Force two-norm initial, final = 0.319939 6.40037e-05 Force max component initial, final = 0.221358 4.34799e-05 Final line search alpha, max atom move = 1 4.34799e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26792 | 0.26792 | 0.26792 | 0.0 | 82.38 Neigh | 0.011937 | 0.011937 | 0.011937 | 0.0 | 3.67 Comm | 0.011111 | 0.011111 | 0.011111 | 0.0 | 3.42 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.13 Other | | 0.03374 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14525 ave 14525 max 14525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14525 Ave neighs/atom = 125.216 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 : 1299476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299476 -389.43656 -389.43656 166.95196 168.88016 209.2 122.77572 -389.43656 0 1299500 -389.43735 -389.43735 -2.9977745 -4.7285376 -3.0367706 -1.2280154 -389.43735 0 1299600 -389.43744 -389.43744 0.95018503 1.1966778 1.363396 0.29048133 -389.43744 0 1299700 -389.43744 -389.43744 0.72446317 1.1995028 0.1683489 0.80553778 -389.43744 0 1299800 -389.43744 -389.43744 0.37437829 0.31028159 0.53102207 0.28183121 -389.43744 0 1299900 -389.43744 -389.43744 -0.0013426456 -0.0075914858 -0.025096471 0.02866002 -389.43744 0 1299922 -389.43744 -389.43744 -0.0018698866 -0.0020926799 -0.0016555253 -0.0018614547 -389.43744 0 Loop time of 0.274176 on 1 procs for 446 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 = -389.436561567 -389.437442346 -389.437442346 Force two-norm initial, final = 0.365057 5.02335e-06 Force max component initial, final = 0.252783 2.52932e-06 Final line search alpha, max atom move = 1 2.52932e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22437 | 0.22437 | 0.22437 | 0.0 | 81.84 Neigh | 0.012447 | 0.012447 | 0.012447 | 0.0 | 4.54 Comm | 0.0093718 | 0.0093718 | 0.0093718 | 0.0 | 3.42 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.03 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.13 Other | | 0.02756 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 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 : 1299922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299922 -389.42514 -389.42514 127.96915 122.30679 172.44279 89.157871 -389.42514 0 1300000 -389.42601 -389.42601 1.4994099 -0.5838433 0.81492134 4.2671516 -389.42601 0 1300100 -389.42601 -389.42601 0.39465759 1.6159633 -0.57933163 0.14734107 -389.42601 0 1300200 -389.42601 -389.42601 1.1145252 -0.62662527 1.6459176 2.3242831 -389.42601 0 1300300 -389.42602 -389.42602 -0.19977265 -1.8692892 2.5718777 -1.3019065 -389.42602 0 1300400 -389.42602 -389.42602 0.20845128 0.17135144 0.42733083 0.026671583 -389.42602 0 1300500 -389.42602 -389.42602 0.24229863 0.33617199 0.32941606 0.061307828 -389.42602 0 1300600 -389.42602 -389.42602 0.14168032 0.24216279 0.18676788 -0.0038896988 -389.42602 0 1300700 -389.42602 -389.42602 -0.025634151 -0.067663405 -0.013786013 0.004546964 -389.42602 0 1300800 -389.42602 -389.42602 -0.016664002 -0.024279205 -0.010402598 -0.015310202 -389.42602 0 1300900 -389.42602 -389.42602 -0.019396872 -0.016825854 -0.019691204 -0.021673559 -389.42602 0 1301000 -389.42602 -389.42602 -0.00042131842 0.0018070262 -0.00025193848 -0.002819043 -389.42602 0 1301100 -389.42602 -389.42602 -5.4915614e-09 -1.0918525e-05 2.2925648e-06 8.6094853e-06 -389.42602 0 1301200 -389.42602 -389.42602 2.1493669e-08 2.3424628e-08 -1.214662e-08 5.3202999e-08 -389.42602 0 1301300 -389.42602 -389.42602 8.3907631e-09 9.7161795e-09 6.4002337e-09 9.055876e-09 -389.42602 0 1301400 -389.42602 -389.42602 1.0593981e-09 -2.0104201e-09 2.396195e-09 2.7924196e-09 -389.42602 0 1301402 -389.42602 -389.42602 1.0800993e-08 2.0422864e-08 5.8383866e-09 6.1417275e-09 -389.42602 0 Loop time of 0.869614 on 1 procs for 1480 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 = -389.425141497 -389.426019029 -389.426019029 Force two-norm initial, final = 0.288765 2.7672e-11 Force max component initial, final = 0.208434 2.46916e-11 Final line search alpha, max atom move = 1 2.46916e-11 Iterations, force evaluations = 1480 2960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73986 | 0.73986 | 0.73986 | 0.0 | 85.08 Neigh | 0.0097454 | 0.0097454 | 0.0097454 | 0.0 | 1.12 Comm | 0.028562 | 0.028562 | 0.028562 | 0.0 | 3.28 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.03 Modify | 0.0012212 | 0.0012212 | 0.0012212 | 0.0 | 0.14 Other | | 0.09 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 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 : 1301402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301402 -389.41138 -389.41138 122.60451 118.56415 159.16036 90.089025 -389.41138 0 1301500 -389.41243 -389.41243 0.3056951 0.39754448 -4.6003554 5.1198962 -389.41243 0 1301600 -389.41243 -389.41243 0.36646753 0.10295787 0.55164794 0.44479678 -389.41243 0 1301700 -389.41243 -389.41243 -0.14670076 0.046844406 -0.099306366 -0.38764031 -389.41243 0 1301800 -389.41243 -389.41243 -0.12289215 -0.081003043 -0.11865562 -0.1690178 -389.41243 0 1301900 -389.41243 -389.41243 2.6861738e-05 -3.801254e-05 -0.00029211075 0.0004107085 -389.41243 0 1302000 -389.41243 -389.41243 -5.5698036e-09 9.6606017e-08 1.7201204e-07 -2.8532747e-07 -389.41243 0 1302028 -389.41243 -389.41243 1.718324e-09 -2.017589e-08 -5.9814557e-09 3.1312318e-08 -389.41243 0 Loop time of 0.403034 on 1 procs for 626 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.411375857 -389.412431983 -389.412431983 Force two-norm initial, final = 0.278384 2.71939e-10 Force max component initial, final = 0.19243 5.05276e-11 Final line search alpha, max atom move = 0.5 2.52638e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32794 | 0.32794 | 0.32794 | 0.0 | 81.37 Neigh | 0.018638 | 0.018638 | 0.018638 | 0.0 | 4.62 Comm | 0.014038 | 0.014038 | 0.014038 | 0.0 | 3.48 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.03 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.14 Other | | 0.04171 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14508 ave 14508 max 14508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14508 Ave neighs/atom = 125.069 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 : 1302028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302028 -389.3979 -389.3979 163.51504 185.0113 175.44559 130.08822 -389.3979 0 1302100 -389.39935 -389.39935 -2.9455915 -0.67706512 -10.119257 1.9595478 -389.39935 0 1302200 -389.39936 -389.39936 1.8298303 2.3936837 2.0687086 1.0270987 -389.39936 0 1302300 -389.39936 -389.39936 0.07326097 0.0090398471 0.10699543 0.10374764 -389.39936 0 1302400 -389.39936 -389.39936 0.054057109 0.054920215 0.056254869 0.050996244 -389.39936 0 1302500 -389.39936 -389.39936 -0.0036344036 -0.0046875032 -0.00011132338 -0.0061043844 -389.39936 0 1302600 -389.39936 -389.39936 -9.1552141e-06 -9.1999013e-06 -1.3021458e-05 -5.244283e-06 -389.39936 0 1302637 -389.39936 -389.39936 2.5792575e-07 -1.233187e-05 3.1434295e-06 9.9622181e-06 -389.39936 0 Loop time of 0.400116 on 1 procs for 609 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.397895437 -389.39936366 -389.39936366 Force two-norm initial, final = 0.361431 1.96244e-08 Force max component initial, final = 0.223747 1.4918e-08 Final line search alpha, max atom move = 1 1.4918e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32184 | 0.32184 | 0.32184 | 0.0 | 80.44 Neigh | 0.022044 | 0.022044 | 0.022044 | 0.0 | 5.51 Comm | 0.014103 | 0.014103 | 0.014103 | 0.0 | 3.52 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.13 Other | | 0.04149 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 1302637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302637 -389.38729 -389.38729 151.39369 182.97316 138.64606 132.56187 -389.38729 0 1302700 -389.38857 -389.38857 -0.9255502 -0.6815079 -1.1598469 -0.93529578 -389.38857 0 1302800 -389.38861 -389.38861 -0.062880907 0.48270776 -0.65049498 -0.0208555 -389.38861 0 1302900 -389.38861 -389.38861 -0.10933332 -0.44210878 -0.29379167 0.4079005 -389.38861 0 1303000 -389.38861 -389.38861 0.029692769 0.80682415 0.22591885 -0.94366469 -389.38861 0 1303100 -389.38861 -389.38861 -0.00052093635 -0.084223346 0.048407704 0.034252833 -389.38861 0 1303200 -389.38861 -389.38861 0.0001490934 -0.012373165 0.0032386489 0.009581796 -389.38861 0 1303205 -389.38861 -389.38861 -0.0016742765 -0.0018469992 -0.0013025672 -0.001873263 -389.38861 0 Loop time of 0.351217 on 1 procs for 568 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 = -389.387291245 -389.388611517 -389.388611517 Force two-norm initial, final = 0.336185 4.37601e-06 Force max component initial, final = 0.221363 2.26654e-06 Final line search alpha, max atom move = 1 2.26654e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28277 | 0.28277 | 0.28277 | 0.0 | 80.51 Neigh | 0.020628 | 0.020628 | 0.020628 | 0.0 | 5.87 Comm | 0.012313 | 0.012313 | 0.012313 | 0.0 | 3.51 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.12 Other | | 0.03499 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 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 : 1303205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303205 -389.37618 -389.37618 56.683502 47.920428 45.871766 76.258312 -389.37618 0 1303300 -389.37686 -389.37686 0.65150603 0.8943058 0.3564459 0.70376638 -389.37686 0 1303400 -389.37686 -389.37686 -0.029643821 -0.49781437 -0.15001715 0.55890005 -389.37686 0 1303500 -389.37686 -389.37686 0.045441879 0.054064761 0.047146104 0.035114772 -389.37686 0 1303600 -389.37686 -389.37686 0.057585486 -0.01813256 0.10525836 0.08563066 -389.37686 0 1303700 -389.37686 -389.37686 -6.5891027e-05 -9.1611418e-05 -4.7044183e-05 -5.9017479e-05 -389.37686 0 1303760 -389.37686 -389.37686 -1.7027728e-07 -3.9128117e-06 7.1231784e-06 -3.7211986e-06 -389.37686 0 Loop time of 0.320573 on 1 procs for 555 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.376182333 -389.376863603 -389.376863603 Force two-norm initial, final = 0.144979 2.91002e-08 Force max component initial, final = 0.0922879 8.62187e-09 Final line search alpha, max atom move = 1 8.62187e-09 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26929 | 0.26929 | 0.26929 | 0.0 | 84.00 Neigh | 0.0068078 | 0.0068078 | 0.0068078 | 0.0 | 2.12 Comm | 0.010818 | 0.010818 | 0.010818 | 0.0 | 3.37 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.13 Other | | 0.03316 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 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 : 1303760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303760 -389.36099 -389.36099 45.870162 34.855618 27.500135 75.254734 -389.36099 0 1303800 -389.36155 -389.36155 5.8640445 7.2879718 -7.4559871 17.760149 -389.36155 0 1303900 -389.36159 -389.36159 1.3099048 1.9791291 0.9056526 1.0449328 -389.36159 0 1304000 -389.36159 -389.36159 1.3440746 0.41144103 1.6583725 1.9624104 -389.36159 0 1304100 -389.36159 -389.36159 0.91145127 0.63443274 0.79823826 1.3016828 -389.36159 0 1304200 -389.36159 -389.36159 -0.0041407548 -0.019520227 -0.077142445 0.084240407 -389.36159 0 1304300 -389.36159 -389.36159 -9.1242879e-05 0.00010767489 -0.00041027267 2.8869139e-05 -389.36159 0 1304346 -389.36159 -389.36159 -3.8725387e-05 -1.0688777e-05 -0.00016206161 5.6574221e-05 -389.36159 0 Loop time of 0.367452 on 1 procs for 586 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 = -389.360985076 -389.361594005 -389.361594005 Force two-norm initial, final = 0.128875 2.14316e-07 Force max component initial, final = 0.0910871 1.9619e-07 Final line search alpha, max atom move = 1 1.9619e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29655 | 0.29655 | 0.29655 | 0.0 | 80.70 Neigh | 0.019858 | 0.019858 | 0.019858 | 0.0 | 5.40 Comm | 0.012833 | 0.012833 | 0.012833 | 0.0 | 3.49 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.13 Other | | 0.03761 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 1304346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304346 -389.34338 -389.34338 63.777431 69.837019 34.617047 86.878227 -389.34338 0 1304400 -389.344 -389.344 4.4007063 -0.99124953 13.501153 0.69221528 -389.344 0 1304500 -389.34402 -389.34402 -2.7892208 -4.0619782 -1.2950971 -3.0105871 -389.34402 0 1304600 -389.34402 -389.34402 -0.45173684 -0.50475601 -0.32017283 -0.53028168 -389.34402 0 1304700 -389.34402 -389.34402 -0.45906901 0.51610369 -1.0837911 -0.80951966 -389.34402 0 1304800 -389.34403 -389.34403 -0.029391206 -0.070282411 0.044676278 -0.062567484 -389.34403 0 1304900 -389.34403 -389.34403 -0.022046968 -0.078530081 0.041755545 -0.029366367 -389.34403 0 1304950 -389.34403 -389.34403 -0.024198622 -0.0083852514 -0.06316933 -0.001041285 -389.34403 0 Loop time of 0.354247 on 1 procs for 604 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 = -389.343381356 -389.34402513 -389.34402513 Force two-norm initial, final = 0.159196 7.96834e-05 Force max component initial, final = 0.105171 7.6488e-05 Final line search alpha, max atom move = 1 7.6488e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29559 | 0.29559 | 0.29559 | 0.0 | 83.44 Neigh | 0.0094051 | 0.0094051 | 0.0094051 | 0.0 | 2.65 Comm | 0.011973 | 0.011973 | 0.011973 | 0.0 | 3.38 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.03 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.13 Other | | 0.03672 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 1304950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304950 -389.32554 -389.32554 94.955122 133.30082 45.214269 106.35027 -389.32554 0 1305000 -389.32623 -389.32623 7.3378019 10.654959 1.7925763 9.5658708 -389.32623 0 1305100 -389.32629 -389.32629 0.17684513 -0.32295569 0.7245038 0.12898729 -389.32629 0 1305200 -389.32629 -389.32629 0.14536164 0.12979647 0.39228248 -0.08599403 -389.32629 0 1305300 -389.32629 -389.32629 0.36686472 0.3864013 0.36448697 0.34970589 -389.32629 0 1305400 -389.32629 -389.32629 -0.25660495 -0.25265032 -0.70028414 0.18311962 -389.32629 0 1305500 -389.32629 -389.32629 -0.035713193 -0.060807961 -0.033859423 -0.012472194 -389.32629 0 1305600 -389.32629 -389.32629 -0.010874482 -0.018684893 -0.0038372502 -0.010101301 -389.32629 0 1305666 -389.32629 -389.32629 0.00050797679 0.0024250437 -0.00062543679 -0.00027567658 -389.32629 0 Loop time of 0.440881 on 1 procs for 716 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 = -389.325541907 -389.326293633 -389.326293633 Force two-norm initial, final = 0.225799 8.11626e-06 Force max component initial, final = 0.161398 2.93677e-06 Final line search alpha, max atom move = 1 2.93677e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3629 | 0.3629 | 0.3629 | 0.0 | 82.31 Neigh | 0.016368 | 0.016368 | 0.016368 | 0.0 | 3.71 Comm | 0.01522 | 0.01522 | 0.01522 | 0.0 | 3.45 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.14 Other | | 0.04566 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14444 ave 14444 max 14444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14444 Ave neighs/atom = 124.517 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 : 1305666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305666 -389.31059 -389.31059 148.87071 237.13693 61.219061 148.25614 -389.31059 0 1305700 -389.31147 -389.31147 18.882539 8.8307835 28.471764 19.345069 -389.31147 0 1305800 -389.31171 -389.31171 -2.6735424 -4.7080516 -2.1877558 -1.1248198 -389.31171 0 1305900 -389.31173 -389.31173 1.4844422 1.7630853 1.3687162 1.3215252 -389.31173 0 1306000 -389.31173 -389.31173 0.10301222 0.1822179 -0.077103739 0.20392249 -389.31173 0 1306100 -389.31173 -389.31173 0.34557457 0.56183367 0.31692322 0.15796682 -389.31173 0 1306200 -389.31173 -389.31173 0.43820065 0.33467729 0.42857859 0.55134606 -389.31173 0 1306300 -389.31173 -389.31173 0.082263526 0.11483219 0.087192436 0.044765948 -389.31173 0 1306400 -389.31173 -389.31173 -0.04205707 -0.058874874 -0.031444349 -0.035851988 -389.31173 0 1306500 -389.31173 -389.31173 -0.00050438797 -0.00043875357 -0.0004546046 -0.00061980573 -389.31173 0 1306579 -389.31173 -389.31173 3.0946672e-06 -2.5440791e-06 1.5714123e-05 -3.886042e-06 -389.31173 0 Loop time of 0.567792 on 1 procs for 913 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310588123 -389.311729039 -389.311729039 Force two-norm initial, final = 0.354822 2.38706e-08 Force max component initial, final = 0.287198 1.90441e-08 Final line search alpha, max atom move = 1 1.90441e-08 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4652 | 0.4652 | 0.4652 | 0.0 | 81.93 Neigh | 0.02394 | 0.02394 | 0.02394 | 0.0 | 4.22 Comm | 0.019464 | 0.019464 | 0.019464 | 0.0 | 3.43 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.03 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.13 Other | | 0.05828 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 1306579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306579 -389.30306 -389.30306 212.94611 340.97225 83.141365 214.72471 -389.30306 0 1306600 -389.30422 -389.30422 133.4812 18.706159 289.23124 92.506205 -389.30422 0 1306700 -389.30513 -389.30513 -10.244405 -30.248316 13.916687 -14.401586 -389.30513 0 1306800 -389.3053 -389.3053 1.5022539 3.0046684 3.8764161 -2.3743227 -389.3053 0 1306900 -389.3053 -389.3053 0.75874185 2.0021982 -0.2395307 0.51355803 -389.3053 0 1307000 -389.3053 -389.3053 0.059679651 0.083384985 0.027916487 0.06773748 -389.3053 0 1307100 -389.3053 -389.3053 -0.003734572 -0.0018278882 -0.0042123643 -0.0051634634 -389.3053 0 1307155 -389.3053 -389.3053 0.0021438446 0.0032170001 -0.00068684833 0.003901382 -389.3053 0 Loop time of 0.37074 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 = -389.303057797 -389.30530449 -389.30530449 Force two-norm initial, final = 0.504431 6.26139e-06 Force max component initial, final = 0.413143 4.72578e-06 Final line search alpha, max atom move = 1 4.72578e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28973 | 0.28973 | 0.28973 | 0.0 | 78.15 Neigh | 0.031122 | 0.031122 | 0.031122 | 0.0 | 8.39 Comm | 0.013422 | 0.013422 | 0.013422 | 0.0 | 3.62 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.13 Other | | 0.03589 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14409 ave 14409 max 14409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14409 Ave neighs/atom = 124.216 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 : 1307155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307155 -389.30586 -389.30586 166.32211 175.79879 100.81512 222.35242 -389.30586 0 1307200 -389.30698 -389.30698 -107.22904 -134.73402 -106.36051 -80.59259 -389.30698 0 1307300 -389.30805 -389.30805 3.8280132 2.1011118 4.2657322 5.1171957 -389.30805 0 1307400 -389.30806 -389.30806 0.45559033 0.88804382 0.69025318 -0.211526 -389.30806 0 1307500 -389.30806 -389.30806 0.12251909 0.19485814 0.04538621 0.12731292 -389.30806 0 1307600 -389.30806 -389.30806 0.13293777 0.1500153 0.23982463 0.0089733657 -389.30806 0 1307700 -389.30806 -389.30806 -0.0048402032 -0.0043546145 -0.0052915462 -0.0048744488 -389.30806 0 1307800 -389.30806 -389.30806 -6.9755351e-05 -3.2269749e-06 -1.4674421e-05 -0.00019136466 -389.30806 0 1307839 -389.30806 -389.30806 0.00031999648 0.00018379947 0.00035001705 0.00042617293 -389.30806 0 Loop time of 0.472069 on 1 procs for 684 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.305861931 -389.308060317 -389.308060317 Force two-norm initial, final = 0.368521 7.60166e-07 Force max component initial, final = 0.269645 5.16532e-07 Final line search alpha, max atom move = 1 5.16532e-07 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3647 | 0.3647 | 0.3647 | 0.0 | 77.26 Neigh | 0.041787 | 0.041787 | 0.041787 | 0.0 | 8.85 Comm | 0.017504 | 0.017504 | 0.017504 | 0.0 | 3.71 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.13 Other | | 0.04736 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 1307839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307839 -389.31118 -389.31118 72.770025 42.224473 78.609121 97.476483 -389.31118 0 1307900 -389.31138 -389.31138 -14.384875 -5.9653839 -30.264924 -6.924317 -389.31138 0 1308000 -389.31141 -389.31141 0.28699098 0.28751596 0.29178101 0.28167596 -389.31141 0 1308100 -389.31141 -389.31141 0.1378974 0.12888833 0.15417473 0.13062913 -389.31141 0 1308194 -389.31141 -389.31141 3.1009587e-05 -0.0002719925 -0.00058948859 0.00095450985 -389.31141 0 Loop time of 0.244566 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.311176717 -389.311408163 -389.311408163 Force two-norm initial, final = 0.161793 1.67944e-06 Force max component initial, final = 0.118308 1.15841e-06 Final line search alpha, max atom move = 0.5 5.79205e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18604 | 0.18604 | 0.18604 | 0.0 | 76.07 Neigh | 0.024495 | 0.024495 | 0.024495 | 0.0 | 10.02 Comm | 0.0091591 | 0.0091591 | 0.0091591 | 0.0 | 3.75 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.03 Modify | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.13 Other | | 0.02449 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 1308194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308194 -389.31271 -389.31271 -27.065555 3.5251307 -13.397102 -71.324693 -389.31271 0 1308200 -389.31274 -389.31274 25.980701 5.299436 13.358431 59.284235 -389.31274 0 1308300 -389.31278 -389.31278 0.11739716 -0.11427742 -0.1471492 0.61361811 -389.31278 0 1308400 -389.31278 -389.31278 0.14563362 0.1192439 0.11759178 0.20006518 -389.31278 0 1308500 -389.31278 -389.31278 0.041312297 0.014053649 0.064666006 0.045217237 -389.31278 0 1308600 -389.31278 -389.31278 -0.00069947018 0.0033851633 -0.0041339866 -0.0013495872 -389.31278 0 1308700 -389.31278 -389.31278 -7.8425592e-06 -4.9296253e-05 3.0787603e-05 -5.0190276e-06 -389.31278 0 1308800 -389.31278 -389.31278 -1.0699613e-06 -9.0761941e-07 -2.6052236e-06 3.0295902e-07 -389.31278 0 1308877 -389.31278 -389.31278 3.3148437e-09 1.8673819e-09 1.0101167e-08 -2.0240176e-09 -389.31278 0 Loop time of 0.428775 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 = -389.312714531 -389.312775483 -389.312775483 Force two-norm initial, final = 0.0886377 2.29178e-11 Force max component initial, final = 0.0865857 1.22612e-11 Final line search alpha, max atom move = 1 1.22612e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35267 | 0.35267 | 0.35267 | 0.0 | 82.25 Neigh | 0.014288 | 0.014288 | 0.014288 | 0.0 | 3.33 Comm | 0.015076 | 0.015076 | 0.015076 | 0.0 | 3.52 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.13 Other | | 0.04607 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 1308877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308877 -389.31154 -389.31154 -103.15307 -30.828817 -102.04363 -176.58676 -389.31154 0 1308900 -389.31182 -389.31182 12.272128 7.0005526 23.21406 6.6017718 -389.31182 0 1309000 -389.31198 -389.31198 1.3933494 4.2611258 -0.9903264 0.90924885 -389.31198 0 1309100 -389.31199 -389.31199 1.0988128 1.3042697 1.1434734 0.84869535 -389.31199 0 1309200 -389.31199 -389.31199 0.67225852 0.56064886 0.32849478 1.1276319 -389.31199 0 1309300 -389.31199 -389.31199 -0.66004826 -0.45611979 -0.85475569 -0.66926932 -389.31199 0 1309400 -389.31199 -389.31199 -0.0030052696 0.013150978 -0.0092198881 -0.012946899 -389.31199 0 1309500 -389.31199 -389.31199 -0.0018447016 -0.0048580591 -0.0081984106 0.0075223648 -389.31199 0 1309521 -389.31199 -389.31199 0.017133904 0.018535331 0.023209258 0.0096571222 -389.31199 0 Loop time of 0.38473 on 1 procs for 644 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 = -389.3115435 -389.311989631 -389.311989631 Force two-norm initial, final = 0.252214 3.81718e-05 Force max component initial, final = 0.214352 2.81664e-05 Final line search alpha, max atom move = 1 2.81664e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31159 | 0.31159 | 0.31159 | 0.0 | 80.99 Neigh | 0.019639 | 0.019639 | 0.019639 | 0.0 | 5.10 Comm | 0.01357 | 0.01357 | 0.01357 | 0.0 | 3.53 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.13 Other | | 0.03933 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 61 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309521 -389.30894 -389.30894 -174.57949 -143.0952 -126.27625 -254.36702 -389.30894 0 1309600 -389.31002 -389.31002 -8.1747257 -11.461354 -6.5622912 -6.5005323 -389.31002 0 1309700 -389.3101 -389.3101 4.1637194 6.432238 7.7471704 -1.6882501 -389.3101 0 1309800 -389.31011 -389.31011 1.3046154 1.1271399 1.3910902 1.3956161 -389.31011 0 1309900 -389.31011 -389.31011 0.013944042 -0.22454009 0.20162461 0.064747607 -389.31011 0 1310000 -389.31011 -389.31011 0.00013692718 -0.00058442257 9.1035309e-05 0.00090416881 -389.31011 0 1310100 -389.31011 -389.31011 6.7547336e-06 3.0391984e-06 1.0429743e-05 6.7952596e-06 -389.31011 0 1310106 -389.31011 -389.31011 2.2802292e-05 2.7206579e-05 5.9545165e-07 4.0604845e-05 -389.31011 0 Loop time of 0.353841 on 1 procs for 585 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 = -389.308943421 -389.310107451 -389.310107451 Force two-norm initial, final = 0.389354 7.33478e-08 Force max component initial, final = 0.30869 4.92822e-08 Final line search alpha, max atom move = 1 4.92822e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28126 | 0.28126 | 0.28126 | 0.0 | 79.49 Neigh | 0.024092 | 0.024092 | 0.024092 | 0.0 | 6.81 Comm | 0.012751 | 0.012751 | 0.012751 | 0.0 | 3.60 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.14 Other | | 0.03514 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 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 : 1310106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310106 -389.31176 -389.31176 -270.7187 -338.85944 -113.5961 -359.70056 -389.31176 0 1310200 -389.31473 -389.31473 22.90427 47.258219 12.982292 8.4722998 -389.31473 0 1310300 -389.31487 -389.31487 13.703146 13.169975 12.672306 15.267157 -389.31487 0 1310400 -389.31487 -389.31487 -0.22619963 -0.18511723 -0.79008096 0.2965993 -389.31487 0 1310500 -389.31487 -389.31487 -0.10745806 -0.046939688 -0.18587172 -0.089562777 -389.31487 0 1310600 -389.31487 -389.31487 -0.017829717 -0.033986607 -0.00532639 -0.014176153 -389.31487 0 1310700 -389.31487 -389.31487 -0.010698692 -0.038607975 0.0053705261 0.0011413735 -389.31487 0 1310788 -389.31487 -389.31487 -0.041632014 -0.059465225 -0.017250077 -0.04818074 -389.31487 0 Loop time of 0.464745 on 1 procs for 682 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 = -389.311757301 -389.314874192 -389.314874192 Force two-norm initial, final = 0.620535 9.57446e-05 Force max component initial, final = 0.436321 7.20768e-05 Final line search alpha, max atom move = 1 7.20768e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36368 | 0.36368 | 0.36368 | 0.0 | 78.25 Neigh | 0.03046 | 0.03046 | 0.03046 | 0.0 | 6.55 Comm | 0.017883 | 0.017883 | 0.017883 | 0.0 | 3.85 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.12 Other | | 0.05206 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 98 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 : 1310788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310788 -389.32574 -389.32574 -234.38817 -254.61737 -91.780793 -356.76634 -389.32574 0 1310800 -389.32734 -389.32734 -11.809491 58.328648 -60.862426 -32.894695 -389.32734 0 1310900 -389.32867 -389.32867 6.2371775 8.6707899 7.2413915 2.7993512 -389.32867 0 1311000 -389.32869 -389.32869 0.26221371 -0.20036672 3.0828292 -2.0958213 -389.32869 0 1311100 -389.32869 -389.32869 0.61828872 0.61939308 0.62130289 0.61417018 -389.32869 0 1311200 -389.32869 -389.32869 -0.00022041813 -0.0003005155 -0.0002829425 -7.7796383e-05 -389.32869 0 1311242 -389.32869 -389.32869 4.6462634e-05 2.5709534e-05 6.8410983e-05 4.5267386e-05 -389.32869 0 Loop time of 0.287846 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 = -389.325736728 -389.328689614 -389.328689614 Force two-norm initial, final = 0.549492 2.97383e-07 Force max component initial, final = 0.432405 8.28347e-08 Final line search alpha, max atom move = 1 8.28347e-08 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22534 | 0.22534 | 0.22534 | 0.0 | 78.29 Neigh | 0.022895 | 0.022895 | 0.022895 | 0.0 | 7.95 Comm | 0.010399 | 0.010399 | 0.010399 | 0.0 | 3.61 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.03 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.13 Other | | 0.02876 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 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 : 1311242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311242 -389.34439 -389.34439 -175.69687 -142.34057 -70.926673 -313.82336 -389.34439 0 1311300 -389.34618 -389.34618 -100.69093 -43.777008 -109.311 -148.9848 -389.34618 0 1311400 -389.34636 -389.34636 0.1633119 0.18843541 0.2306297 0.070870599 -389.34636 0 1311500 -389.34636 -389.34636 -0.28538954 -0.27280777 -0.33722501 -0.24613585 -389.34636 0 1311600 -389.34636 -389.34636 0.051854248 -2.4184452 0.75647324 1.8175347 -389.34636 0 1311700 -389.34637 -389.34637 -0.0028986104 0.013278729 -0.026448947 0.0044743866 -389.34637 0 1311749 -389.34637 -389.34637 0.008037238 0.0080473247 0.0085450224 0.0075193668 -389.34637 0 Loop time of 0.333043 on 1 procs for 507 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 = -389.34439413 -389.346365108 -389.346365108 Force two-norm initial, final = 0.434401 2.00279e-05 Force max component initial, final = 0.380089 1.03431e-05 Final line search alpha, max atom move = 1 1.03431e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26106 | 0.26106 | 0.26106 | 0.0 | 78.39 Neigh | 0.025805 | 0.025805 | 0.025805 | 0.0 | 7.75 Comm | 0.012112 | 0.012112 | 0.012112 | 0.0 | 3.64 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.13 Other | | 0.03356 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 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 : 1311749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311749 -389.36213 -389.36213 -148.50067 -84.173787 -55.627266 -305.70095 -389.36213 0 1311800 -389.36373 -389.36373 50.815459 23.634105 144.97045 -16.158179 -389.36373 0 1311900 -389.36384 -389.36384 2.0786554 1.9528419 2.2369224 2.046202 -389.36384 0 1312000 -389.36385 -389.36385 0.19738004 0.16462654 0.29874742 0.12876615 -389.36385 0 1312100 -389.36385 -389.36385 0.014202107 0.0055733372 0.017900042 0.019132942 -389.36385 0 1312200 -389.36385 -389.36385 0.0040503861 0.001312615 0.0050687427 0.0057698006 -389.36385 0 1312206 -389.36385 -389.36385 0.0026509023 0.0022666248 0.0029115984 0.0027744836 -389.36385 0 Loop time of 0.299109 on 1 procs for 457 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 = -389.3621274 -389.363847494 -389.363847494 Force two-norm initial, final = 0.399472 5.60589e-06 Force max component initial, final = 0.370082 3.52317e-06 Final line search alpha, max atom move = 1 3.52317e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23305 | 0.23305 | 0.23305 | 0.0 | 77.91 Neigh | 0.02438 | 0.02438 | 0.02438 | 0.0 | 8.15 Comm | 0.010839 | 0.010839 | 0.010839 | 0.0 | 3.62 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.13 Other | | 0.03038 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 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 : 1312206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312206 -389.37687 -389.37687 -137.20401 -59.052628 -45.33945 -307.21995 -389.37687 0 1312300 -389.37854 -389.37854 -1.8712452 -22.711302 8.7236111 8.3739557 -389.37854 0 1312400 -389.37857 -389.37857 0.019889517 -0.085265041 0.52722165 -0.38228806 -389.37857 0 1312500 -389.37857 -389.37857 -0.60780546 -0.71613983 -0.48169641 -0.62558014 -389.37857 0 1312600 -389.37857 -389.37857 0.00035356862 0.00042397495 0.00053111624 0.00010561467 -389.37857 0 1312700 -389.37857 -389.37857 -3.0369804e-08 -2.3764456e-06 -1.72336e-06 4.0086962e-06 -389.37857 0 1312800 -389.37857 -389.37857 1.7473864e-08 1.7592073e-07 -6.8186806e-08 -5.5312328e-08 -389.37857 0 1312868 -389.37857 -389.37857 -4.8217243e-09 -4.4777729e-09 -5.0773533e-09 -4.9100468e-09 -389.37857 0 Loop time of 0.415787 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 = -389.376869387 -389.378573719 -389.378573719 Force two-norm initial, final = 0.393473 1.27246e-11 Force max component initial, final = 0.371789 6.14204e-12 Final line search alpha, max atom move = 1 6.14204e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32919 | 0.32919 | 0.32919 | 0.0 | 79.17 Neigh | 0.029086 | 0.029086 | 0.029086 | 0.0 | 7.00 Comm | 0.015078 | 0.015078 | 0.015078 | 0.0 | 3.63 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.13 Other | | 0.0418 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 93 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 : 1312868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312868 -389.38754 -389.38754 -170.71274 -105.09337 -78.267663 -328.77718 -389.38754 0 1312900 -389.38935 -389.38935 20.433039 0.68818201 -22.150776 82.761711 -389.38935 0 1313000 -389.38964 -389.38964 -0.27317098 -0.17794756 -0.43300369 -0.20856168 -389.38964 0 1313100 -389.38964 -389.38964 -0.60144245 -0.65904039 -1.1409451 -0.0043418685 -389.38964 0 1313200 -389.38964 -389.38964 -0.12276144 -0.12663779 0.025521201 -0.26716775 -389.38964 0 1313300 -389.38964 -389.38964 0.0023727124 -0.012466228 0.0035371218 0.016047243 -389.38964 0 1313400 -389.38964 -389.38964 0.001363923 0.0011579071 0.00069316623 0.0022406957 -389.38964 0 1313431 -389.38964 -389.38964 -0.0051364751 -0.0050457711 -0.0044639349 -0.0058997193 -389.38964 0 Loop time of 0.354679 on 1 procs for 563 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 = -389.387544913 -389.389643626 -389.389643626 Force two-norm initial, final = 0.440578 1.15636e-05 Force max component initial, final = 0.397755 7.13853e-06 Final line search alpha, max atom move = 1 7.13853e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27518 | 0.27518 | 0.27518 | 0.0 | 77.59 Neigh | 0.030388 | 0.030388 | 0.030388 | 0.0 | 8.57 Comm | 0.013239 | 0.013239 | 0.013239 | 0.0 | 3.73 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.13 Other | | 0.03532 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14463 ave 14463 max 14463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14463 Ave neighs/atom = 124.681 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 : 1313431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313431 -389.39858 -389.39858 -306.06356 -263.51708 -172.97619 -481.69742 -389.39858 0 1313500 -389.40342 -389.40342 48.013467 26.883063 87.374558 29.782779 -389.40342 0 1313600 -389.40377 -389.40377 -0.8119523 -0.09779003 -1.5907158 -0.74735105 -389.40377 0 1313700 -389.40378 -389.40378 -0.78735589 -1.1513344 -1.1595781 -0.051155219 -389.40378 0 1313800 -389.40378 -389.40378 -0.22107479 -1.272836 -0.3867289 0.99634051 -389.40378 0 1313900 -389.40378 -389.40378 -0.18083967 -0.45453353 -0.0016481103 -0.086337379 -389.40378 0 1314000 -389.40378 -389.40378 -0.45745172 -0.23641791 -0.5732818 -0.56265544 -389.40378 0 1314100 -389.40378 -389.40378 -0.26213697 -0.44427684 -0.19622934 -0.14590474 -389.40378 0 1314200 -389.40378 -389.40378 -0.15157637 -0.20119385 -0.1808513 -0.07268397 -389.40378 0 1314300 -389.40378 -389.40378 -0.027837808 -0.036030725 -0.01619861 -0.031284089 -389.40378 0 1314400 -389.40378 -389.40378 -0.058290191 0.083800808 -0.12175162 -0.13691976 -389.40378 0 1314500 -389.40378 -389.40378 -0.017641684 -0.013313175 -0.019230913 -0.020380965 -389.40378 0 1314600 -389.40378 -389.40378 -1.4591351e-05 6.1060425e-05 -4.5427454e-05 -5.9407024e-05 -389.40378 0 1314700 -389.40378 -389.40378 -1.2730844e-05 -1.3988082e-05 -1.2135119e-05 -1.2069331e-05 -389.40378 0 1314800 -389.40378 -389.40378 -4.3975233e-09 -1.5957012e-09 -1.1795569e-07 1.0635882e-07 -389.40378 0 1314900 -389.40378 -389.40378 4.334586e-09 5.4148228e-09 1.3508528e-09 6.2380825e-09 -389.40378 0 1314963 -389.40378 -389.40378 -1.1806333e-09 -9.9241634e-10 -6.1590543e-10 -1.933578e-09 -389.40378 0 Loop time of 0.920822 on 1 procs for 1532 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.398578078 -389.403778623 -389.403778623 Force two-norm initial, final = 0.70955 4.86674e-12 Force max component initial, final = 0.582538 2.33885e-12 Final line search alpha, max atom move = 1 2.33885e-12 Iterations, force evaluations = 1532 3064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76434 | 0.76434 | 0.76434 | 0.0 | 83.01 Neigh | 0.024273 | 0.024273 | 0.024273 | 0.0 | 2.64 Comm | 0.031912 | 0.031912 | 0.031912 | 0.0 | 3.47 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.03 Modify | 0.0012867 | 0.0012867 | 0.0012867 | 0.0 | 0.14 Other | | 0.09877 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14507 ave 14507 max 14507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14507 Ave neighs/atom = 125.06 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 : 1314963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314963 -389.42372 -389.42372 -413.31574 -287.81418 -195.18292 -756.95011 -389.42372 0 1315000 -389.43209 -389.43209 152.23963 99.823068 22.397922 334.49789 -389.43209 0 1315100 -389.43395 -389.43395 0.13926301 -0.92511149 2.9630316 -1.6201311 -389.43395 0 1315200 -389.43397 -389.43397 0.99582411 2.2832113 0.79195834 -0.087697277 -389.43397 0 1315300 -389.43397 -389.43397 0.66920956 -0.29027917 0.98449322 1.3134146 -389.43397 0 1315400 -389.43397 -389.43397 0.28980232 0.2273291 -0.20632373 0.84840159 -389.43397 0 1315500 -389.43397 -389.43397 0.76125578 1.2443087 0.52349553 0.51596311 -389.43397 0 1315600 -389.43397 -389.43397 0.52186076 0.83181372 0.27633034 0.4574382 -389.43397 0 1315700 -389.43397 -389.43397 -0.032203442 0.12014743 -0.19815285 -0.018604912 -389.43397 0 1315800 -389.43397 -389.43397 -0.032354203 -0.015096361 -0.0076838943 -0.074282355 -389.43397 0 1315900 -389.43397 -389.43397 0.0034553876 0.003828169 0.0053100439 0.0012279499 -389.43397 0 1316000 -389.43397 -389.43397 8.019985e-07 -6.5809538e-07 -3.4010217e-06 6.4651126e-06 -389.43397 0 1316043 -389.43397 -389.43397 -2.1807062e-07 -2.2057827e-08 -7.9156544e-07 1.5941142e-07 -389.43397 0 Loop time of 0.676247 on 1 procs for 1080 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.423721451 -389.433972436 -389.433972436 Force two-norm initial, final = 1.02121 9.93423e-09 Force max component initial, final = 0.914654 2.96575e-09 Final line search alpha, max atom move = 1 2.96575e-09 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53794 | 0.53794 | 0.53794 | 0.0 | 79.55 Neigh | 0.044206 | 0.044206 | 0.044206 | 0.0 | 6.54 Comm | 0.024397 | 0.024397 | 0.024397 | 0.0 | 3.61 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.03 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.14 Other | | 0.06861 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14598 ave 14598 max 14598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14598 Ave neighs/atom = 125.845 Neighbor list builds = 140 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 : 1316043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316043 -389.46758 -389.46758 -358.04352 -206.51051 -172.2038 -695.41624 -389.46758 0 1316100 -389.47391 -389.47391 15.229826 -13.044817 13.151299 45.582995 -389.47391 0 1316200 -389.47431 -389.47431 -0.13419445 -0.30976028 0.15514668 -0.24796974 -389.47431 0 1316300 -389.47432 -389.47432 1.1909944 1.5401622 0.84210677 1.1907144 -389.47432 0 1316400 -389.47432 -389.47432 -0.020957427 0.11620582 -0.16118885 -0.017889246 -389.47432 0 1316500 -389.47432 -389.47432 -0.00010518032 0.0016914174 -0.0028678392 0.00086088079 -389.47432 0 1316600 -389.47432 -389.47432 -3.4915081e-07 6.5735165e-07 2.91432e-07 -1.9962361e-06 -389.47432 0 1316633 -389.47432 -389.47432 -8.7957171e-06 -9.0618613e-06 -8.8298347e-06 -8.4954552e-06 -389.47432 0 Loop time of 0.372123 on 1 procs for 590 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.46757522 -389.474317434 -389.474317434 Force two-norm initial, final = 0.916065 2.14361e-08 Force max component initial, final = 0.8394 1.09282e-08 Final line search alpha, max atom move = 1 1.09282e-08 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28519 | 0.28519 | 0.28519 | 0.0 | 76.64 Neigh | 0.036466 | 0.036466 | 0.036466 | 0.0 | 9.80 Comm | 0.014014 | 0.014014 | 0.014014 | 0.0 | 3.77 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.13 Other | | 0.03586 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 118 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 : 1316633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316633 -389.5114 -389.5114 -352.11483 -251.59748 -211.99399 -592.75302 -389.5114 0 1316700 -389.51602 -389.51602 -13.0944 -30.316597 -6.9226183 -2.0439851 -389.51602 0 1316800 -389.51616 -389.51616 0.43072775 -0.3524454 7.7652469 -6.1206183 -389.51616 0 1316900 -389.51617 -389.51617 -0.19869753 -0.032877845 -0.55446355 -0.0087511908 -389.51617 0 1317000 -389.51617 -389.51617 1.6690258 1.0636226 2.0087551 1.9346996 -389.51617 0 1317100 -389.51617 -389.51617 0.019019007 0.058962707 0.0040178845 -0.005923571 -389.51617 0 1317200 -389.51617 -389.51617 0.038002953 0.10557705 0.023412819 -0.014981013 -389.51617 0 1317245 -389.51617 -389.51617 -0.0079833986 -0.0061464533 0.023494051 -0.041297794 -389.51617 0 Loop time of 0.413216 on 1 procs for 612 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 = -389.511401328 -389.516170421 -389.516170421 Force two-norm initial, final = 0.833873 5.94489e-05 Force max component initial, final = 0.714968 4.98156e-05 Final line search alpha, max atom move = 1 4.98156e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31549 | 0.31549 | 0.31549 | 0.0 | 76.35 Neigh | 0.040214 | 0.040214 | 0.040214 | 0.0 | 9.73 Comm | 0.015709 | 0.015709 | 0.015709 | 0.0 | 3.80 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.12 Other | | 0.0412 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 114 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 : 1317245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317245 -389.55065 -389.55065 -282.07894 -218.54598 -182.1139 -445.57696 -389.55065 0 1317300 -389.55317 -389.55317 -9.3262974 -0.14544129 -7.1338818 -20.699569 -389.55317 0 1317400 -389.55328 -389.55328 -4.2082887 -7.3106972 -5.1749201 -0.13924885 -389.55328 0 1317500 -389.55329 -389.55329 -1.5105019 -0.30579115 -1.1803856 -3.0453291 -389.55329 0 1317600 -389.55329 -389.55329 -0.65020451 -0.25292967 -1.0747191 -0.62296472 -389.55329 0 1317700 -389.55329 -389.55329 -0.098390236 -0.0312373 -0.079854203 -0.1840792 -389.55329 0 1317800 -389.55329 -389.55329 -0.15100567 -0.109727 -0.11139062 -0.23189939 -389.55329 0 1317900 -389.55329 -389.55329 -0.078540615 -0.077548596 -0.12947957 -0.028593681 -389.55329 0 1318000 -389.55329 -389.55329 -0.032911915 -0.089463005 -0.017079137 0.0078063959 -389.55329 0 1318100 -389.55329 -389.55329 -0.0012458176 -0.0010603972 -0.0013458726 -0.0013311832 -389.55329 0 1318152 -389.55329 -389.55329 1.2388808e-07 -3.1155526e-06 7.8759604e-06 -4.3887436e-06 -389.55329 0 Loop time of 0.577812 on 1 procs for 907 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 = -389.550646625 -389.553289531 -389.553289531 Force two-norm initial, final = 0.650521 2.11029e-08 Force max component initial, final = 0.537127 9.49034e-09 Final line search alpha, max atom move = 1 9.49034e-09 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46493 | 0.46493 | 0.46493 | 0.0 | 80.46 Neigh | 0.031547 | 0.031547 | 0.031547 | 0.0 | 5.46 Comm | 0.020651 | 0.020651 | 0.020651 | 0.0 | 3.57 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.03 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.14 Other | | 0.05974 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 1318152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318152 -389.57765 -389.57765 -179.08537 -150.7617 -116.17076 -270.32366 -389.57765 0 1318200 -389.57855 -389.57855 -1.2847855 -4.1608508 -0.60845231 0.91494649 -389.57855 0 1318300 -389.57859 -389.57859 0.45042965 0.30749743 0.51336118 0.53043034 -389.57859 0 1318400 -389.57859 -389.57859 0.011442443 0.0096977223 -0.024026326 0.048655932 -389.57859 0 1318500 -389.57859 -389.57859 -0.0091411596 -0.0092023845 0.061659888 -0.079880983 -389.57859 0 1318573 -389.57859 -389.57859 0.058763923 0.066720566 0.053495005 0.056076198 -389.57859 0 Loop time of 0.268775 on 1 procs for 421 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 = -389.577648557 -389.578588511 -389.578588511 Force two-norm initial, final = 0.406492 0.000127584 Force max component initial, final = 0.325726 8.03757e-05 Final line search alpha, max atom move = 1 8.03757e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21165 | 0.21165 | 0.21165 | 0.0 | 78.75 Neigh | 0.018962 | 0.018962 | 0.018962 | 0.0 | 7.06 Comm | 0.0099242 | 0.0099242 | 0.0099242 | 0.0 | 3.69 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.13 Other | | 0.02781 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 1318573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318573 -389.5879 -389.5879 -82.239596 -92.779188 -56.78225 -97.157351 -389.5879 0 1318600 -389.588 -389.588 -1.2733923 0.94140301 -2.3024675 -2.4591125 -389.588 0 1318700 -389.58801 -389.58801 -0.3084909 -0.30059808 -0.32065146 -0.30422314 -389.58801 0 1318800 -389.58801 -389.58801 0.0012537889 -0.0017161919 0.0048764806 0.00060107806 -389.58801 0 1318900 -389.58801 -389.58801 0.00033980941 0.00087354739 -3.3429838e-05 0.00017931068 -389.58801 0 1318920 -389.58801 -389.58801 6.6995042e-05 0.00024119678 -0.00019499771 0.00015478606 -389.58801 0 Loop time of 0.195869 on 1 procs for 347 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.5879038 -389.588014844 -389.588014844 Force two-norm initial, final = 0.177848 4.1931e-07 Force max component initial, final = 0.11704 2.90539e-07 Final line search alpha, max atom move = 1 2.90539e-07 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16331 | 0.16331 | 0.16331 | 0.0 | 83.38 Neigh | 0.0048001 | 0.0048001 | 0.0048001 | 0.0 | 2.45 Comm | 0.0068362 | 0.0068362 | 0.0068362 | 0.0 | 3.49 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.03 Modify | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.14 Other | | 0.02059 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 1318920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318920 -389.58133 -389.58133 2.348534 -39.365429 -11.361301 57.772331 -389.58133 0 1319000 -389.58138 -389.58138 0.34779842 -0.15128962 1.6289814 -0.43429651 -389.58138 0 1319100 -389.58138 -389.58138 0.040830828 -0.12491668 0.16670623 0.080702939 -389.58138 0 1319133 -389.58138 -389.58138 -0.0028010009 0.0008049215 -0.0074526274 -0.0017552969 -389.58138 0 Loop time of 0.141794 on 1 procs for 213 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 = -389.581326526 -389.581381576 -389.581381576 Force two-norm initial, final = 0.087908 1.30419e-05 Force max component initial, final = 0.0695876 8.977e-06 Final line search alpha, max atom move = 1 8.977e-06 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11558 | 0.11558 | 0.11558 | 0.0 | 81.51 Neigh | 0.005348 | 0.005348 | 0.005348 | 0.0 | 3.77 Comm | 0.005044 | 0.005044 | 0.005044 | 0.0 | 3.56 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.02 Modify | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.13 Other | | 0.01562 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14621 ave 14621 max 14621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14621 Ave neighs/atom = 126.043 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 : 1319133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319133 -389.56107 -389.56107 77.281797 24.538775 21.957111 185.34951 -389.56107 0 1319200 -389.56152 -389.56152 -0.7719409 -1.5910881 -0.08268491 -0.64204971 -389.56152 0 1319300 -389.56153 -389.56153 0.40470426 0.8164981 -0.037270771 0.43488547 -389.56153 0 1319400 -389.56153 -389.56153 -0.047469405 0.071033458 0.062290742 -0.27573242 -389.56153 0 1319500 -389.56153 -389.56153 0.24736484 0.20138089 0.24391523 0.29679839 -389.56153 0 1319600 -389.56153 -389.56153 0.0050392089 -0.13316621 0.022459471 0.12582436 -389.56153 0 1319700 -389.56153 -389.56153 0.013547608 -0.037007855 0.010408487 0.067242191 -389.56153 0 1319748 -389.56153 -389.56153 -0.0029310005 0.0049562297 -6.6861515e-05 -0.01368237 -389.56153 0 Loop time of 0.390952 on 1 procs for 615 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 = -389.56107269 -389.561528581 -389.561528581 Force two-norm initial, final = 0.234681 3.28006e-05 Force max component initial, final = 0.223258 1.64792e-05 Final line search alpha, max atom move = 1 1.64792e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31613 | 0.31613 | 0.31613 | 0.0 | 80.86 Neigh | 0.018881 | 0.018881 | 0.018881 | 0.0 | 4.83 Comm | 0.013963 | 0.013963 | 0.013963 | 0.0 | 3.57 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.14 Other | | 0.04132 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14627 ave 14627 max 14627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14627 Ave neighs/atom = 126.095 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 : 1319748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319748 -389.53225 -389.53225 148.68337 116.39994 46.50672 283.14344 -389.53225 0 1319800 -389.53324 -389.53324 -12.149861 -4.6984086 -11.510054 -20.241121 -389.53324 0 1319900 -389.53327 -389.53327 -1.1085573 -1.7765037 -2.3013133 0.75214503 -389.53327 0 1320000 -389.53327 -389.53327 -0.47637133 -1.0152576 -0.37362241 -0.040234025 -389.53327 0 1320100 -389.53327 -389.53327 -0.043068987 -0.19993664 0.18369929 -0.11296961 -389.53327 0 1320200 -389.53327 -389.53327 -0.12554143 -0.13181585 -0.17045819 -0.074350252 -389.53327 0 1320300 -389.53327 -389.53327 -0.018108884 -0.017577478 -0.023524047 -0.013225126 -389.53327 0 1320400 -389.53327 -389.53327 -0.0015376462 -0.0020252 -0.0014537425 -0.0011339959 -389.53327 0 1320462 -389.53327 -389.53327 -0.00018588268 -0.00064565248 -0.00016219563 0.00025020005 -389.53327 0 Loop time of 0.445613 on 1 procs for 714 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 = -389.532250451 -389.533271832 -389.533271832 Force two-norm initial, final = 0.383484 9.26275e-07 Force max component initial, final = 0.34109 7.77914e-07 Final line search alpha, max atom move = 1 7.77914e-07 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36617 | 0.36617 | 0.36617 | 0.0 | 82.17 Neigh | 0.015741 | 0.015741 | 0.015741 | 0.0 | 3.53 Comm | 0.015466 | 0.015466 | 0.015466 | 0.0 | 3.47 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.14 Other | | 0.0475 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 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 : 1320462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320462 -389.50121 -389.50121 226.61572 254.9632 66.413232 358.47073 -389.50121 0 1320500 -389.5027 -389.5027 3.9168303 -38.395372 0.23366234 49.9122 -389.5027 0 1320600 -389.50285 -389.50285 2.2790391 6.6107112 -0.071795376 0.29820155 -389.50285 0 1320700 -389.50285 -389.50285 1.4788698 2.1724469 0.46146179 1.8027008 -389.50285 0 1320800 -389.50285 -389.50285 0.48796494 0.43240709 1.2253785 -0.19389081 -389.50285 0 1320900 -389.50285 -389.50285 0.067578255 0.18413809 -0.14223964 0.16083631 -389.50285 0 1321000 -389.50285 -389.50285 0.2883128 0.13872543 0.30361934 0.42259363 -389.50285 0 1321100 -389.50285 -389.50285 0.058912572 0.14922138 -0.061471644 0.088987983 -389.50285 0 1321200 -389.50285 -389.50285 -0.054767582 -0.051518717 -0.056099611 -0.056684417 -389.50285 0 1321205 -389.50285 -389.50285 0.0034714409 0.020434404 0.015909785 -0.025929866 -389.50285 0 Loop time of 0.460105 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 = -389.501206192 -389.502853008 -389.502853008 Force two-norm initial, final = 0.546942 4.62593e-05 Force max component initial, final = 0.431925 3.12437e-05 Final line search alpha, max atom move = 1 3.12437e-05 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37523 | 0.37523 | 0.37523 | 0.0 | 81.55 Neigh | 0.01962 | 0.01962 | 0.01962 | 0.0 | 4.26 Comm | 0.016124 | 0.016124 | 0.016124 | 0.0 | 3.50 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.14 Other | | 0.04834 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 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 : 1321205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321205 -389.52773 -389.52773 -140.55233 -56.792647 -88.215053 -276.64929 -389.52773 0 1321300 -389.52874 -389.52874 -2.8133379 0.50229138 -6.3417291 -2.600576 -389.52874 0 1321400 -389.52876 -389.52876 -0.01881336 0.0023168155 -0.037739414 -0.021017482 -389.52876 0 1321500 -389.52876 -389.52876 -0.0017593514 -0.00049697779 -0.0017427297 -0.0030383468 -389.52876 0 1321600 -389.52876 -389.52876 -1.2107956e-06 -5.0037938e-05 -2.8698243e-05 7.5103794e-05 -389.52876 0 1321624 -389.52876 -389.52876 -1.5707595e-05 -1.6125312e-05 -1.6755205e-05 -1.4242267e-05 -389.52876 0 Loop time of 0.283117 on 1 procs for 419 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 = -389.527729361 -389.528757454 -389.528757454 Force two-norm initial, final = 0.366407 3.29472e-08 Force max component initial, final = 0.333451 2.01899e-08 Final line search alpha, max atom move = 1 2.01899e-08 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22026 | 0.22026 | 0.22026 | 0.0 | 77.80 Neigh | 0.02311 | 0.02311 | 0.02311 | 0.0 | 8.16 Comm | 0.010496 | 0.010496 | 0.010496 | 0.0 | 3.71 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.13 Other | | 0.02881 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 1321624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321624 -389.49918 -389.49918 304.25725 416.26319 89.824096 406.68445 -389.49918 0 1321700 -389.50127 -389.50127 0.94778172 -2.5350879 0.17651825 5.2019149 -389.50127 0 1321800 -389.50131 -389.50131 -0.16272492 0.36559045 0.12397597 -0.97774117 -389.50131 0 1321900 -389.50131 -389.50131 0.044440702 0.041343157 0.0089144438 0.083064506 -389.50131 0 1322000 -389.50131 -389.50131 0.036502046 -0.0081733937 0.10252549 0.015154037 -389.50131 0 1322100 -389.50131 -389.50131 0.00012275705 -0.00057157965 0.0011925303 -0.00025267944 -389.50131 0 1322200 -389.50131 -389.50131 2.5596831e-05 1.6414358e-05 2.4965103e-05 3.5411031e-05 -389.50131 0 1322258 -389.50131 -389.50131 4.4893075e-06 5.5293545e-06 3.2070439e-06 4.7315242e-06 -389.50131 0 Loop time of 0.377756 on 1 procs for 634 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 = -389.499176658 -389.501308979 -389.501308979 Force two-norm initial, final = 0.719262 1.16487e-08 Force max component initial, final = 0.50162 6.66339e-09 Final line search alpha, max atom move = 1 6.66339e-09 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30652 | 0.30652 | 0.30652 | 0.0 | 81.14 Neigh | 0.018987 | 0.018987 | 0.018987 | 0.0 | 5.03 Comm | 0.013321 | 0.013321 | 0.013321 | 0.0 | 3.53 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.13 Other | | 0.03836 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 1322258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322258 -389.48148 -389.48148 344.72057 510.51879 87.37889 436.26401 -389.48148 0 1322300 -389.48364 -389.48364 -14.572049 7.6256279 -66.898719 15.556943 -389.48364 0 1322400 -389.48391 -389.48391 -4.92539 -2.7021728 -6.4861071 -5.58789 -389.48391 0 1322500 -389.48391 -389.48391 0.56280102 0.09841731 0.87622092 0.71376484 -389.48391 0 1322600 -389.48391 -389.48391 0.059410936 -0.0043207978 0.016601942 0.16595166 -389.48391 0 1322700 -389.48391 -389.48391 -0.0026073148 0.011411227 0.0061458175 -0.025378989 -389.48391 0 1322794 -389.48391 -389.48391 0.0011794447 -0.00021198103 0.00062594557 0.0031243695 -389.48391 0 Loop time of 0.347124 on 1 procs for 536 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 = -389.481478077 -389.483911584 -389.483911584 Force two-norm initial, final = 0.82455 4.06185e-06 Force max component initial, final = 0.615487 3.76737e-06 Final line search alpha, max atom move = 1 3.76737e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28042 | 0.28042 | 0.28042 | 0.0 | 80.78 Neigh | 0.017218 | 0.017218 | 0.017218 | 0.0 | 4.96 Comm | 0.012335 | 0.012335 | 0.012335 | 0.0 | 3.55 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.14 Other | | 0.0366 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 1322794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322794 -389.47309 -389.47309 259.74469 325.20117 56.712412 397.32048 -389.47309 0 1322800 -389.47392 -389.47392 -191.44521 -156.49389 -360.58574 -57.255995 -389.47392 0 1322900 -389.4748 -389.4748 -9.4023553 3.9698125 -22.082284 -10.094594 -389.4748 0 1323000 -389.47487 -389.47487 -0.41424555 -0.73848356 -0.62287099 0.1186179 -389.47487 0 1323100 -389.47487 -389.47487 -0.43811382 -0.57987826 -0.20924378 -0.52521942 -389.47487 0 1323200 -389.47487 -389.47487 -0.54695552 -0.87999293 0.16010591 -0.92097954 -389.47487 0 1323300 -389.47487 -389.47487 -0.14062111 -0.13742838 -0.16698969 -0.11744526 -389.47487 0 1323400 -389.47487 -389.47487 -0.069227309 -0.021011642 -0.13303602 -0.053634265 -389.47487 0 1323500 -389.47487 -389.47487 -0.0022007539 -0.0033752883 0.0025129302 -0.0057399036 -389.47487 0 1323600 -389.47487 -389.47487 0.00036920954 0.0013329347 -0.00019390931 -3.1396793e-05 -389.47487 0 1323649 -389.47487 -389.47487 -0.00080032343 4.5539968e-05 -0.0021374995 -0.00030901077 -389.47487 0 Loop time of 0.507877 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 = -389.473088457 -389.474870643 -389.474870643 Force two-norm initial, final = 0.628971 2.61112e-06 Force max component initial, final = 0.479275 2.58034e-06 Final line search alpha, max atom move = 1 2.58034e-06 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4124 | 0.4124 | 0.4124 | 0.0 | 81.20 Neigh | 0.024153 | 0.024153 | 0.024153 | 0.0 | 4.76 Comm | 0.018033 | 0.018033 | 0.018033 | 0.0 | 3.55 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.03 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.13 Other | | 0.05248 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14591 ave 14591 max 14591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14591 Ave neighs/atom = 125.784 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 : 1323649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323649 -389.46641 -389.46641 158.05283 73.158733 39.394883 361.60488 -389.46641 0 1323700 -389.46749 -389.46749 -37.411727 -59.131578 -65.960145 12.856543 -389.46749 0 1323800 -389.46776 -389.46776 0.33403734 0.41335369 0.48904537 0.099712963 -389.46776 0 1323900 -389.46776 -389.46776 0.20091323 0.24351798 0.28273315 0.076488547 -389.46776 0 1324000 -389.46776 -389.46776 0.5373264 0.66587389 0.30582266 0.64028266 -389.46776 0 1324100 -389.46776 -389.46776 -0.2203695 -0.068330815 -0.41411626 -0.17866142 -389.46776 0 1324200 -389.46776 -389.46776 -0.03333207 -0.012816474 -0.14558283 0.058403088 -389.46776 0 1324300 -389.46776 -389.46776 -0.02330273 -0.088347181 0.11005708 -0.091618095 -389.46776 0 1324400 -389.46776 -389.46776 -0.0011318908 -0.00060360462 -0.0025790391 -0.00021302869 -389.46776 0 1324500 -389.46776 -389.46776 -0.00038355429 -0.0032393024 -0.0026828607 0.0047715003 -389.46776 0 1324600 -389.46776 -389.46776 -0.0039724911 -0.003531135 -0.0042352639 -0.0041510745 -389.46776 0 1324654 -389.46776 -389.46776 -7.7520144e-06 -7.0444177e-06 5.893223e-05 -7.5143855e-05 -389.46776 0 Loop time of 0.614063 on 1 procs for 1005 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 = -389.466413572 -389.467759705 -389.467759705 Force two-norm initial, final = 0.451275 1.94134e-07 Force max component initial, final = 0.436388 9.06562e-08 Final line search alpha, max atom move = 1 9.06562e-08 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49402 | 0.49402 | 0.49402 | 0.0 | 80.45 Neigh | 0.033336 | 0.033336 | 0.033336 | 0.0 | 5.43 Comm | 0.021864 | 0.021864 | 0.021864 | 0.0 | 3.56 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.14 Other | | 0.06382 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14600 ave 14600 max 14600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14600 Ave neighs/atom = 125.862 Neighbor list builds = 106 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 : 1324654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324654 -389.45758 -389.45758 154.94926 26.401844 39.75164 398.69429 -389.45758 0 1324700 -389.45913 -389.45913 -3.5826247 -7.0020491 31.810886 -35.556711 -389.45913 0 1324800 -389.45947 -389.45947 -1.6663225 1.9728783 -0.0015561364 -6.9702895 -389.45947 0 1324900 -389.45948 -389.45948 -0.53889097 -0.80855399 -0.4515394 -0.35657951 -389.45948 0 1325000 -389.45948 -389.45948 1.0426969 0.35696335 0.82362203 1.9475054 -389.45948 0 1325100 -389.45948 -389.45948 0.12847788 0.14793418 0.1125906 0.12490885 -389.45948 0 1325200 -389.45948 -389.45948 0.11495505 0.24015542 0.019374561 0.085335161 -389.45948 0 1325300 -389.45948 -389.45948 0.047475807 0.033060319 0.042018685 0.067348417 -389.45948 0 1325400 -389.45948 -389.45948 -0.019462564 -0.020213848 -0.016676966 -0.021496879 -389.45948 0 1325500 -389.45948 -389.45948 -0.00015499449 -0.00016087447 -0.00018276978 -0.00012133922 -389.45948 0 1325600 -389.45948 -389.45948 -9.401281e-07 -8.9129475e-07 -1.0317143e-06 -8.9737527e-07 -389.45948 0 1325623 -389.45948 -389.45948 6.6384455e-09 -1.2180896e-07 2.2460897e-07 -8.2884675e-08 -389.45948 0 Loop time of 0.626716 on 1 procs for 969 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 = -389.457580559 -389.459481281 -389.459481281 Force two-norm initial, final = 0.487464 3.47526e-10 Force max component initial, final = 0.481315 2.71356e-10 Final line search alpha, max atom move = 1 2.71356e-10 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49152 | 0.49152 | 0.49152 | 0.0 | 78.43 Neigh | 0.048794 | 0.048794 | 0.048794 | 0.0 | 7.79 Comm | 0.022861 | 0.022861 | 0.022861 | 0.0 | 3.65 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.03 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.12 Other | | 0.06262 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 149 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 : 1325623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325623 -389.44967 -389.44967 177.02268 45.483205 43.380832 442.204 -389.44967 0 1325700 -389.4521 -389.4521 2.8361253 -10.098184 0.048448246 18.558112 -389.4521 0 1325800 -389.45233 -389.45233 -0.4537451 0.24541524 -1.3750323 -0.2316182 -389.45233 0 1325900 -389.45234 -389.45234 -0.37647557 -0.068053894 -0.82524487 -0.23612796 -389.45234 0 1326000 -389.45234 -389.45234 1.3337375 1.4489917 1.267076 1.2851449 -389.45234 0 1326100 -389.45234 -389.45234 -0.0035815787 0.19278582 -0.28674979 0.083219239 -389.45234 0 1326200 -389.45234 -389.45234 0.01167767 0.012209183 0.011639233 0.011184594 -389.45234 0 1326251 -389.45234 -389.45234 -0.0066818875 -0.004588298 -0.0094015546 -0.00605581 -389.45234 0 Loop time of 0.419654 on 1 procs for 628 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.449670719 -389.452337268 -389.452337268 Force two-norm initial, final = 0.542023 1.46126e-05 Force max component initial, final = 0.534093 1.1366e-05 Final line search alpha, max atom move = 1 1.1366e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32277 | 0.32277 | 0.32277 | 0.0 | 76.91 Neigh | 0.039817 | 0.039817 | 0.039817 | 0.0 | 9.49 Comm | 0.015404 | 0.015404 | 0.015404 | 0.0 | 3.67 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.13 Other | | 0.04103 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 119 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 : 1326251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326251 -389.44394 -389.44394 124.58129 17.612248 30.679936 325.45169 -389.44394 0 1326300 -389.44483 -389.44483 -8.8824129 -10.3997 -8.8360038 -7.4115353 -389.44483 0 1326400 -389.44498 -389.44498 -9.8945423 -1.2445771 -11.381717 -17.057333 -389.44498 0 1326500 -389.445 -389.445 -0.25726063 -0.2326122 -0.23078494 -0.30838475 -389.445 0 1326600 -389.445 -389.445 -0.95135082 -0.58419218 -0.51012212 -1.7597382 -389.445 0 1326700 -389.445 -389.445 0.24259721 -0.046443123 0.29460885 0.47962591 -389.445 0 1326800 -389.445 -389.445 0.014521304 0.008901625 0.016653426 0.018008862 -389.445 0 Loop time of 0.355742 on 1 procs for 549 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.443941793 -389.444995788 -389.444995788 Force two-norm initial, final = 0.397286 3.27008e-05 Force max component initial, final = 0.393319 2.17569e-05 Final line search alpha, max atom move = 1 2.17569e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27269 | 0.27269 | 0.27269 | 0.0 | 76.66 Neigh | 0.035539 | 0.035539 | 0.035539 | 0.0 | 9.99 Comm | 0.013147 | 0.013147 | 0.013147 | 0.0 | 3.70 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.13 Other | | 0.03383 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 109 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 : 1326800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326800 -389.43641 -389.43641 -13.884237 -187.0135 10.803698 134.55709 -389.43641 0 1326900 -389.4366 -389.4366 0.55527749 1.4497387 0.59241004 -0.3763163 -389.4366 0 1327000 -389.4366 -389.4366 0.74437315 -0.25196018 1.5653253 0.91975433 -389.4366 0 1327100 -389.43661 -389.43661 0.45389284 0.49721877 0.024978323 0.83948143 -389.43661 0 1327200 -389.43661 -389.43661 0.10844788 0.087595249 -0.0076269661 0.24537535 -389.43661 0 1327300 -389.43661 -389.43661 0.24352459 -0.15397072 0.51011032 0.37443416 -389.43661 0 1327400 -389.43661 -389.43661 0.11203711 0.076679135 0.15976928 0.099662925 -389.43661 0 1327500 -389.43661 -389.43661 0.050510948 0.033852383 0.065182955 0.052497506 -389.43661 0 1327600 -389.43661 -389.43661 -3.9167417e-05 0.00040297107 -0.00023413428 -0.00028633904 -389.43661 0 1327606 -389.43661 -389.43661 -2.9292015e-06 -0.00014498941 7.2571813e-05 6.3629995e-05 -389.43661 0 Loop time of 0.474539 on 1 procs for 806 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 = -389.436413966 -389.436606528 -389.436606528 Force two-norm initial, final = 0.280179 2.12077e-07 Force max component initial, final = 0.226088 1.7534e-07 Final line search alpha, max atom move = 1 1.7534e-07 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39555 | 0.39555 | 0.39555 | 0.0 | 83.36 Neigh | 0.01329 | 0.01329 | 0.01329 | 0.0 | 2.80 Comm | 0.016051 | 0.016051 | 0.016051 | 0.0 | 3.38 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.03 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.14 Other | | 0.04886 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 41 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327606 -389.43141 -389.43141 -147.0406 -393.54101 -10.141309 -37.439478 -389.43141 0 1327700 -389.43187 -389.43187 -6.6700367 -6.3022856 -7.2344193 -6.4734053 -389.43187 0 1327800 -389.43187 -389.43187 -0.078912882 -0.073434298 -0.072725157 -0.090579192 -389.43187 0 1327900 -389.43187 -389.43187 0.0035944927 0.0031843564 0.0032036423 0.0043954795 -389.43187 0 1328000 -389.43187 -389.43187 0.00060683395 0.00042563457 0.0013227366 7.2130694e-05 -389.43187 0 1328014 -389.43187 -389.43187 4.554572e-07 0.00014677033 -6.6299387e-05 -7.9104575e-05 -389.43187 0 Loop time of 0.259016 on 1 procs for 408 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 = -389.431409649 -389.431871839 -389.431871839 Force two-norm initial, final = 0.480917 2.76392e-07 Force max component initial, final = 0.475777 1.77488e-07 Final line search alpha, max atom move = 1 1.77488e-07 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21009 | 0.21009 | 0.21009 | 0.0 | 81.11 Neigh | 0.013379 | 0.013379 | 0.013379 | 0.0 | 5.17 Comm | 0.0089242 | 0.0089242 | 0.0089242 | 0.0 | 3.45 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.03 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.14 Other | | 0.0262 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328014 -389.43445 -389.43445 -226.19094 -482.11105 -27.587345 -168.87442 -389.43445 0 1328100 -389.43545 -389.43545 1.2640927 -3.5203029 -4.4143858 11.726967 -389.43545 0 1328200 -389.43545 -389.43545 0.02822752 -0.027251764 0.13814308 -0.026208753 -389.43545 0 1328300 -389.43545 -389.43545 0.012997598 0.026942561 0.044780685 -0.032730453 -389.43545 0 1328400 -389.43545 -389.43545 0.098818176 0.068972265 0.11872522 0.10875705 -389.43545 0 1328500 -389.43545 -389.43545 -5.7291025e-05 -0.00019138805 0.00017697563 -0.00015746065 -389.43545 0 1328502 -389.43545 -389.43545 9.6616304e-06 -0.0001479747 -2.765158e-05 0.00020461117 -389.43545 0 Loop time of 0.2989 on 1 procs for 488 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 = -389.434451695 -389.435453893 -389.435453893 Force two-norm initial, final = 0.622542 3.42719e-07 Force max component initial, final = 0.582715 2.47231e-07 Final line search alpha, max atom move = 1 2.47231e-07 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2442 | 0.2442 | 0.2442 | 0.0 | 81.70 Neigh | 0.013583 | 0.013583 | 0.013583 | 0.0 | 4.54 Comm | 0.010343 | 0.010343 | 0.010343 | 0.0 | 3.46 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.13 Other | | 0.03031 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14525 ave 14525 max 14525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14525 Ave neighs/atom = 125.216 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 : 1328502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328502 -389.44461 -389.44461 -179.15614 -342.69041 -12.566772 -182.21124 -389.44461 0 1328600 -389.44537 -389.44537 2.1875665 1.6997506 2.8554203 2.0075285 -389.44537 0 1328700 -389.44537 -389.44537 -0.0075877736 -0.13415248 0.024220586 0.087168577 -389.44537 0 1328800 -389.44537 -389.44537 -0.0025355211 -0.0021733558 -0.0019743173 -0.0034588903 -389.44537 0 1328818 -389.44537 -389.44537 -0.0027916716 0.0016588698 -0.0043360163 -0.0056978682 -389.44537 0 Loop time of 0.194059 on 1 procs for 316 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 = -389.44460989 -389.445373011 -389.445373011 Force two-norm initial, final = 0.473529 9.51505e-06 Force max component initial, final = 0.414051 6.8832e-06 Final line search alpha, max atom move = 1 6.8832e-06 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15719 | 0.15719 | 0.15719 | 0.0 | 81.00 Neigh | 0.0095863 | 0.0095863 | 0.0095863 | 0.0 | 4.94 Comm | 0.0068212 | 0.0068212 | 0.0068212 | 0.0 | 3.51 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.14 Other | | 0.02014 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14541 Ave neighs/atom = 125.353 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 : 1328818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328818 -389.45565 -389.45565 -105.67057 -190.80998 12.868286 -139.07 -389.45565 0 1328900 -389.45602 -389.45602 1.4752232 5.9051519 -1.1524075 -0.3270748 -389.45602 0 1329000 -389.45603 -389.45603 0.80194319 0.75153359 1.0470935 0.60720252 -389.45603 0 1329100 -389.45603 -389.45603 -0.047049674 -0.13538654 -0.17400372 0.16824123 -389.45603 0 1329200 -389.45603 -389.45603 0.0005763488 0.019087169 0.0048240554 -0.022182178 -389.45603 0 1329259 -389.45603 -389.45603 -0.0005286927 -0.00049689081 -0.00079932718 -0.00028986013 -389.45603 0 Loop time of 0.267303 on 1 procs for 441 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 = -389.45564619 -389.456025871 -389.456025871 Force two-norm initial, final = 0.289214 1.6071e-06 Force max component initial, final = 0.23048 9.65206e-07 Final line search alpha, max atom move = 1 9.65206e-07 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21515 | 0.21515 | 0.21515 | 0.0 | 80.49 Neigh | 0.015499 | 0.015499 | 0.015499 | 0.0 | 5.80 Comm | 0.0094781 | 0.0094781 | 0.0094781 | 0.0 | 3.55 Output | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.02 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.13 Other | | 0.02676 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14541 Ave neighs/atom = 125.353 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 : 1329259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329259 -389.46292 -389.46292 -36.640848 -81.448356 41.399851 -69.874039 -389.46292 0 1329300 -389.46301 -389.46301 -3.5639926 -2.0811319 -6.2001549 -2.410691 -389.46301 0 1329400 -389.46301 -389.46301 -2.0190439 -2.9920354 -1.7551518 -1.3099443 -389.46301 0 1329500 -389.46301 -389.46301 -0.37277439 -2.1356506 0.49874277 0.51858467 -389.46301 0 1329600 -389.46302 -389.46302 -0.12957082 0.22541587 -0.15231451 -0.46181381 -389.46302 0 1329700 -389.46302 -389.46302 0.0062528064 0.005719869 0.0069550764 0.0060834738 -389.46302 0 1329739 -389.46302 -389.46302 -5.9765374e-05 9.0846349e-05 5.7720702e-05 -0.00032786317 -389.46302 0 Loop time of 0.287044 on 1 procs for 480 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 = -389.462919321 -389.463016613 -389.463016613 Force two-norm initial, final = 0.140776 1.57505e-06 Force max component initial, final = 0.0983654 3.95968e-07 Final line search alpha, max atom move = 1 3.95968e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24157 | 0.24157 | 0.24157 | 0.0 | 84.16 Neigh | 0.0052633 | 0.0052633 | 0.0052633 | 0.0 | 1.83 Comm | 0.0095973 | 0.0095973 | 0.0095973 | 0.0 | 3.34 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.03 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.14 Other | | 0.03014 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14557 ave 14557 max 14557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14557 Ave neighs/atom = 125.491 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 : 1329739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329739 -389.46376 -389.46376 28.520051 -1.1206808 74.888964 11.791868 -389.46376 0 1329800 -389.46377 -389.46377 0.12455278 0.30387248 -0.27912633 0.34891219 -389.46377 0 1329900 -389.46377 -389.46377 -0.0038319164 -0.04051686 0.067581238 -0.038560127 -389.46377 0 1329965 -389.46377 -389.46377 -0.0049797108 0.0078048439 -0.0027216043 -0.020022372 -389.46377 0 Loop time of 0.133555 on 1 procs for 226 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 = -389.463764083 -389.463770447 -389.463770447 Force two-norm initial, final = 0.0916364 3.1421e-05 Force max component initial, final = 0.090438 2.41808e-05 Final line search alpha, max atom move = 1 2.41808e-05 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11448 | 0.11448 | 0.11448 | 0.0 | 85.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044405 | 0.0044405 | 0.0044405 | 0.0 | 3.32 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.14 Other | | 0.01442 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14549 ave 14549 max 14549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14549 Ave neighs/atom = 125.422 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 : 1329965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329965 -389.45734 -389.45734 95.77142 68.856839 116.67172 101.7857 -389.45734 0 1330000 -389.45753 -389.45753 -22.178293 -15.257263 -20.810182 -30.467433 -389.45753 0 1330100 -389.45754 -389.45754 -2.1006053 -1.8441809 -2.9997347 -1.4579003 -389.45754 0 1330200 -389.45754 -389.45754 -0.59255646 -1.8827469 -0.18040763 0.28548516 -389.45754 0 1330300 -389.45755 -389.45755 -0.54683559 -0.7284744 -0.66411454 -0.24791785 -389.45755 0 1330400 -389.45755 -389.45755 0.36248512 0.20476181 0.85656946 0.026124102 -389.45755 0 1330500 -389.45755 -389.45755 0.26098219 0.15112281 0.30005717 0.33176659 -389.45755 0 1330600 -389.45755 -389.45755 0.057665553 0.16606714 0.064870663 -0.057941148 -389.45755 0 1330700 -389.45755 -389.45755 -0.009952737 -0.0065235536 -0.0040049076 -0.01932975 -389.45755 0 1330800 -389.45755 -389.45755 -0.0001801053 -0.0016652545 0.00050944007 0.00061549851 -389.45755 0 1330826 -389.45755 -389.45755 -0.00051911221 -0.00072589153 -0.0001283399 -0.00070310519 -389.45755 0 Loop time of 0.521767 on 1 procs for 861 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 = -389.457341145 -389.457545898 -389.457545898 Force two-norm initial, final = 0.207476 1.41004e-06 Force max component initial, final = 0.140901 8.76777e-07 Final line search alpha, max atom move = 1 8.76777e-07 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44134 | 0.44134 | 0.44134 | 0.0 | 84.59 Neigh | 0.0067842 | 0.0067842 | 0.0067842 | 0.0 | 1.30 Comm | 0.017538 | 0.017538 | 0.017538 | 0.0 | 3.36 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.14 Other | | 0.05522 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14549 ave 14549 max 14549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14549 Ave neighs/atom = 125.422 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 : 1330826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330826 -389.44505 -389.44505 152.66448 134.39693 165.54477 158.05174 -389.44505 0 1330900 -389.44571 -389.44571 4.3220981 7.383898 -4.1182281 9.7006242 -389.44571 0 1331000 -389.44572 -389.44572 1.4792685 2.3359317 1.9638514 0.13802241 -389.44572 0 1331100 -389.44572 -389.44572 1.9868949 0.065742492 3.4359843 2.4589578 -389.44572 0 1331200 -389.44573 -389.44573 6.0944049 7.1876458 7.2864777 3.8090912 -389.44573 0 1331300 -389.44573 -389.44573 -0.1616082 -0.29107287 -0.15702209 -0.036729651 -389.44573 0 1331400 -389.44573 -389.44573 -0.073477613 -0.061655801 0.024591783 -0.18336882 -389.44573 0 1331500 -389.44573 -389.44573 -0.0071556813 -0.0013678272 -0.02273259 0.0026333733 -389.44573 0 1331600 -389.44573 -389.44573 -0.00067898235 -0.0012252128 0.00012195829 -0.00093369258 -389.44573 0 1331700 -389.44573 -389.44573 -2.7706864e-09 -6.5222084e-09 1.8748981e-09 -3.6647489e-09 -389.44573 0 1331800 -389.44573 -389.44573 -6.9706944e-09 -1.0217477e-08 -1.132929e-08 6.3468373e-10 -389.44573 0 1331836 -389.44573 -389.44573 -1.211144e-09 1.219122e-10 -1.4990087e-11 -3.7403541e-09 -389.44573 0 Loop time of 0.614867 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 = -389.445049531 -389.445729038 -389.445729038 Force two-norm initial, final = 0.326871 1.35797e-11 Force max component initial, final = 0.199954 4.5184e-12 Final line search alpha, max atom move = 1 4.5184e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51749 | 0.51749 | 0.51749 | 0.0 | 84.16 Neigh | 0.011811 | 0.011811 | 0.011811 | 0.0 | 1.92 Comm | 0.020583 | 0.020583 | 0.020583 | 0.0 | 3.35 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.14 Other | | 0.06396 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14525 ave 14525 max 14525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14525 Ave neighs/atom = 125.216 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 : 1331836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331836 -389.43033 -389.43033 192.6577 192.42433 209.7189 175.82985 -389.43033 0 1331900 -389.43156 -389.43156 -6.2928745 -12.588008 -0.0028130315 -6.2878025 -389.43156 0 1332000 -389.43158 -389.43158 0.8905036 0.23357962 2.8381632 -0.40023205 -389.43158 0 1332100 -389.43158 -389.43158 -0.40853545 0.43934992 -1.1246855 -0.54027077 -389.43158 0 1332200 -389.43158 -389.43158 0.15389509 0.42462786 0.26824496 -0.23118755 -389.43158 0 1332246 -389.43158 -389.43158 0.01995747 0.01568872 0.0085931165 0.035590574 -389.43158 0 Loop time of 0.270328 on 1 procs for 410 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 = -389.430330464 -389.431576075 -389.431576075 Force two-norm initial, final = 0.413697 5.51492e-05 Force max component initial, final = 0.253375 4.30079e-05 Final line search alpha, max atom move = 1 4.30079e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21739 | 0.21739 | 0.21739 | 0.0 | 80.42 Neigh | 0.01572 | 0.01572 | 0.01572 | 0.0 | 5.82 Comm | 0.0095513 | 0.0095513 | 0.0095513 | 0.0 | 3.53 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.14 Other | | 0.02723 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 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 : 1332246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332246 -389.41621 -389.41621 187.65117 189.49476 206.37459 167.08416 -389.41621 0 1332300 -389.41763 -389.41763 -4.3836704 -7.2356573 -1.8948562 -4.0204976 -389.41763 0 1332400 -389.41768 -389.41768 2.1406799 3.0200926 3.9006677 -0.49872064 -389.41768 0 1332500 -389.41768 -389.41768 0.95975134 -0.36650247 1.8379581 1.4077983 -389.41768 0 1332600 -389.41768 -389.41768 -0.21985619 -0.46643497 -0.45453819 0.26140459 -389.41768 0 1332700 -389.41768 -389.41768 0.26140894 0.20709853 0.32218854 0.25493974 -389.41768 0 1332800 -389.41768 -389.41768 0.052629068 0.055110822 0.06533439 0.037441991 -389.41768 0 1332806 -389.41768 -389.41768 0.001261909 0.006596694 -0.00070549735 -0.0021054698 -389.41768 0 Loop time of 0.364019 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 = -389.416209413 -389.417679293 -389.417679293 Force two-norm initial, final = 0.406417 1.59261e-05 Force max component initial, final = 0.249425 7.97538e-06 Final line search alpha, max atom move = 1 7.97538e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29333 | 0.29333 | 0.29333 | 0.0 | 80.58 Neigh | 0.020199 | 0.020199 | 0.020199 | 0.0 | 5.55 Comm | 0.012565 | 0.012565 | 0.012565 | 0.0 | 3.45 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.14 Other | | 0.03734 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 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 : 1332806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332806 -389.40225 -389.40225 160.96401 152.73139 178.78066 151.37998 -389.40225 0 1332900 -389.4037 -389.4037 1.5768597 3.4344448 -0.4826564 1.7787907 -389.4037 0 1333000 -389.40372 -389.40372 -0.973658 -0.92522725 -1.0258534 -0.96989333 -389.40372 0 1333100 -389.40372 -389.40372 0.0067010994 0.0034620209 0.024293456 -0.0076521787 -389.40372 0 1333200 -389.40372 -389.40372 -7.8557617e-06 -3.0226746e-05 -5.3673997e-05 6.0333458e-05 -389.40372 0 1333300 -389.40372 -389.40372 6.8234941e-09 3.1532665e-08 1.3982712e-08 -2.5044895e-08 -389.40372 0 1333400 -389.40372 -389.40372 -1.640951e-09 -4.5354738e-10 7.0292723e-10 -5.1722327e-09 -389.40372 0 1333439 -389.40372 -389.40372 -1.1144899e-09 -1.1656137e-09 -2.9026069e-10 -1.8875952e-09 -389.40372 0 Loop time of 0.425025 on 1 procs for 633 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 = -389.402248584 -389.403722129 -389.403722129 Force two-norm initial, final = 0.352784 3.88063e-12 Force max component initial, final = 0.216156 2.28253e-12 Final line search alpha, max atom move = 1 2.28253e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3605 | 0.3605 | 0.3605 | 0.0 | 84.82 Neigh | 0.0071583 | 0.0071583 | 0.0071583 | 0.0 | 1.68 Comm | 0.013512 | 0.013512 | 0.013512 | 0.0 | 3.18 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.13 Other | | 0.04321 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14508 ave 14508 max 14508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14508 Ave neighs/atom = 125.069 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 : 1333439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333439 -389.38969 -389.38969 190.81195 197.87383 200.42612 174.1359 -389.38969 0 1333500 -389.39144 -389.39144 -1.7368391 16.96393 -30.194831 8.020383 -389.39144 0 1333600 -389.39149 -389.39149 -0.40191215 -0.65516236 -0.11176119 -0.4388129 -389.39149 0 1333700 -389.39149 -389.39149 -0.0035057932 -0.023819542 0.029060812 -0.015758649 -389.39149 0 1333800 -389.39149 -389.39149 0.0022102249 0.0025086267 0.0021851876 0.0019368605 -389.39149 0 Loop time of 0.254371 on 1 procs for 361 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.389689704 -389.391493214 -389.391493214 Force two-norm initial, final = 0.415426 5.15992e-06 Force max component initial, final = 0.242413 3.03528e-06 Final line search alpha, max atom move = 1 3.03528e-06 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19657 | 0.19657 | 0.19657 | 0.0 | 77.28 Neigh | 0.025114 | 0.025114 | 0.025114 | 0.0 | 9.87 Comm | 0.0090432 | 0.0090432 | 0.0090432 | 0.0 | 3.56 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.02 Modify | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.12 Other | | 0.02327 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14508 ave 14508 max 14508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14508 Ave neighs/atom = 125.069 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 : 1333800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333800 -389.37994 -389.37994 142.14021 127.43896 156.584 142.39769 -389.37994 0 1333900 -389.38122 -389.38122 -5.9548199 -8.2582649 -2.3199707 -7.2862242 -389.38122 0 1334000 -389.38125 -389.38125 -0.61256748 0.53618839 0.69273525 -3.0666261 -389.38125 0 1334100 -389.38125 -389.38125 -0.39850888 -0.38192001 -0.31314021 -0.50046641 -389.38125 0 1334200 -389.38125 -389.38125 -0.06254864 -0.20661473 0.16409049 -0.14512168 -389.38125 0 1334300 -389.38125 -389.38125 0.00035920915 -0.00014112843 0.00047936623 0.00073938965 -389.38125 0 1334350 -389.38125 -389.38125 -2.3264726e-05 -6.7831388e-05 2.0319126e-06 -3.9947016e-06 -389.38125 0 Loop time of 0.346197 on 1 procs for 550 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 = -389.379942835 -389.381247238 -389.381247238 Force two-norm initial, final = 0.314503 9.35979e-08 Force max component initial, final = 0.189467 8.21031e-08 Final line search alpha, max atom move = 1 8.21031e-08 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27565 | 0.27565 | 0.27565 | 0.0 | 79.62 Neigh | 0.022889 | 0.022889 | 0.022889 | 0.0 | 6.61 Comm | 0.012293 | 0.012293 | 0.012293 | 0.0 | 3.55 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.12 Other | | 0.03486 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 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 : 1334350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334350 -389.36812 -389.36812 67.083147 27.911217 82.449654 90.88857 -389.36812 0 1334400 -389.36886 -389.36886 9.6635391 5.1544331 10.60541 13.230774 -389.36886 0 1334500 -389.36889 -389.36889 -0.69323227 -0.84824929 -0.70358412 -0.52786342 -389.36889 0 1334600 -389.36889 -389.36889 0.20011559 0.15469852 0.18342534 0.2622229 -389.36889 0 1334700 -389.36889 -389.36889 0.27233807 0.20698759 0.31846269 0.29156394 -389.36889 0 1334800 -389.36889 -389.36889 0.0089801071 0.027884046 0.0024020968 -0.0033458217 -389.36889 0 1334854 -389.36889 -389.36889 0.00080009528 0.003990513 0.0019375496 -0.0035277768 -389.36889 0 Loop time of 0.304297 on 1 procs for 504 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.368119603 -389.368887276 -389.368887276 Force two-norm initial, final = 0.171599 7.48283e-06 Force max component initial, final = 0.11001 4.83128e-06 Final line search alpha, max atom move = 1 4.83128e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25186 | 0.25186 | 0.25186 | 0.0 | 82.77 Neigh | 0.0099163 | 0.0099163 | 0.0099163 | 0.0 | 3.26 Comm | 0.010479 | 0.010479 | 0.010479 | 0.0 | 3.44 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.14 Other | | 0.03154 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14476 ave 14476 max 14476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14476 Ave neighs/atom = 124.793 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 : 1334854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334854 -389.35297 -389.35297 56.248786 40.339271 48.908245 79.498842 -389.35297 0 1334900 -389.35359 -389.35359 29.052541 38.997563 47.507394 0.65266631 -389.35359 0 1335000 -389.35361 -389.35361 3.0778723 -0.39394228 3.4898562 6.1377031 -389.35361 0 1335100 -389.35361 -389.35361 1.7613193 2.8912936 0.29573004 2.0969342 -389.35361 0 1335200 -389.35362 -389.35362 1.7244378 2.5537302 2.4347608 0.18482235 -389.35362 0 1335300 -389.35363 -389.35363 0.41151395 0.89441219 -0.053822778 0.39395245 -389.35363 0 1335400 -389.35363 -389.35363 0.039358227 0.034378868 0.044278613 0.039417199 -389.35363 0 1335500 -389.35363 -389.35363 0.14735687 0.0048130757 0.31122151 0.12603602 -389.35363 0 1335600 -389.35363 -389.35363 0.036033194 0.057998533 0.0093447555 0.040756292 -389.35363 0 1335638 -389.35363 -389.35363 1.5056194e-05 -1.8897232e-05 0.00020438121 -0.0001403154 -389.35363 0 Loop time of 0.49224 on 1 procs for 784 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 = -389.352966144 -389.353625422 -389.353625422 Force two-norm initial, final = 0.14367 7.83907e-07 Force max component initial, final = 0.0962423 2.47472e-07 Final line search alpha, max atom move = 1 2.47472e-07 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40596 | 0.40596 | 0.40596 | 0.0 | 82.47 Neigh | 0.016724 | 0.016724 | 0.016724 | 0.0 | 3.40 Comm | 0.016979 | 0.016979 | 0.016979 | 0.0 | 3.45 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.13 Other | | 0.0518 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14476 ave 14476 max 14476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14476 Ave neighs/atom = 124.793 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 : 1335638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335638 -389.33601 -389.33601 67.757473 76.542443 45.124425 81.605551 -389.33601 0 1335700 -389.33665 -389.33665 -14.197325 -4.9565957 -27.325611 -10.309768 -389.33665 0 1335800 -389.33667 -389.33667 -0.012652469 -0.21971643 0.31742132 -0.1356623 -389.33667 0 1335900 -389.33667 -389.33667 0.015246532 -0.0032113264 -0.097047491 0.14599841 -389.33667 0 1336000 -389.33667 -389.33667 0.70694299 0.65020365 0.78777904 0.6828463 -389.33667 0 1336100 -389.33667 -389.33667 -0.026072997 -0.029813401 -0.033250396 -0.015155193 -389.33667 0 1336200 -389.33667 -389.33667 0.0008797913 0.012599895 0.00067721303 -0.010637734 -389.33667 0 1336253 -389.33667 -389.33667 0.024457584 0.053423204 0.0062267106 0.013722838 -389.33667 0 Loop time of 0.352888 on 1 procs for 615 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 = -389.336011157 -389.336672922 -389.336672922 Force two-norm initial, final = 0.162814 6.99354e-05 Force max component initial, final = 0.0988099 6.46992e-05 Final line search alpha, max atom move = 1 6.46992e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29457 | 0.29457 | 0.29457 | 0.0 | 83.47 Neigh | 0.010447 | 0.010447 | 0.010447 | 0.0 | 2.96 Comm | 0.011912 | 0.011912 | 0.011912 | 0.0 | 3.38 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.03 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.13 Other | | 0.03541 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 1336253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336253 -389.31948 -389.31948 103.14185 145.76584 59.289052 104.37067 -389.31948 0 1336300 -389.32025 -389.32025 -25.622119 -31.222007 -32.656454 -12.987895 -389.32025 0 1336400 -389.32032 -389.32032 3.2017046 2.8525368 0.27027828 6.4822986 -389.32032 0 1336500 -389.32032 -389.32032 0.13584378 0.13844174 0.14430762 0.12478197 -389.32032 0 1336595 -389.32032 -389.32032 0.00061795984 0.018142514 -0.015618167 -0.00067046794 -389.32032 0 Loop time of 0.200076 on 1 procs for 342 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.319484455 -389.32031972 -389.32031972 Force two-norm initial, final = 0.239863 2.91828e-05 Force max component initial, final = 0.176534 2.1978e-05 Final line search alpha, max atom move = 1 2.1978e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15921 | 0.15921 | 0.15921 | 0.0 | 79.57 Neigh | 0.014398 | 0.014398 | 0.014398 | 0.0 | 7.20 Comm | 0.0071592 | 0.0071592 | 0.0071592 | 0.0 | 3.58 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.02 Modify | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.13 Other | | 0.01901 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 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 : 1336595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336595 -389.30693 -389.30693 165.48801 257.08274 79.697836 159.68345 -389.30693 0 1336600 -389.30753 -389.30753 -87.349765 -38.689074 -148.05434 -75.305876 -389.30753 0 1336700 -389.30841 -389.30841 -1.7849359 6.5007701 -9.2769947 -2.5785831 -389.30841 0 1336800 -389.30846 -389.30846 -2.6643577 -2.2449099 -2.1343469 -3.6138162 -389.30846 0 1336900 -389.30846 -389.30846 0.14827589 0.13720875 0.28010432 0.027514597 -389.30846 0 1337000 -389.30846 -389.30846 0.018057784 -0.0192125 -0.044910962 0.11829681 -389.30846 0 1337100 -389.30846 -389.30846 0.07717365 0.069981021 0.13383978 0.027700149 -389.30846 0 1337200 -389.30846 -389.30846 0.041516334 0.072577196 0.045569084 0.0064027211 -389.30846 0 1337300 -389.30846 -389.30846 -0.010133499 -0.016022243 -0.010552984 -0.0038252702 -389.30846 0 1337400 -389.30846 -389.30846 0.0027607934 0.0029271508 0.001919218 0.0034360114 -389.30846 0 1337408 -389.30846 -389.30846 -0.020655382 -0.026027982 -0.016149581 -0.019788583 -389.30846 0 Loop time of 0.479578 on 1 procs for 813 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.306929965 -389.308457028 -389.308457028 Force two-norm initial, final = 0.386666 4.44428e-05 Force max component initial, final = 0.311452 3.15484e-05 Final line search alpha, max atom move = 1 3.15484e-05 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39875 | 0.39875 | 0.39875 | 0.0 | 83.15 Neigh | 0.01481 | 0.01481 | 0.01481 | 0.0 | 3.09 Comm | 0.016317 | 0.016317 | 0.016317 | 0.0 | 3.40 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.03 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.13 Other | | 0.04894 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14393 ave 14393 max 14393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14393 Ave neighs/atom = 124.078 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 : 1337408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337408 -389.30386 -389.30386 235.95668 350.57936 105.42932 251.86136 -389.30386 0 1337500 -389.30721 -389.30721 -41.086669 -30.955302 -29.632038 -62.672669 -389.30721 0 1337600 -389.30732 -389.30732 -0.43651513 -0.38312743 -0.3781246 -0.54829336 -389.30732 0 1337700 -389.30733 -389.30733 0.36596468 0.31018288 0.29333152 0.49437965 -389.30733 0 1337800 -389.30733 -389.30733 -0.28771973 -0.31124847 -0.35681385 -0.19509687 -389.30733 0 1337898 -389.30733 -389.30733 -0.0053735089 0.0080367843 -0.015062055 -0.0090952564 -389.30733 0 Loop time of 0.33427 on 1 procs for 490 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 = -389.303856441 -389.307329902 -389.307329902 Force two-norm initial, final = 0.544298 2.37423e-05 Force max component initial, final = 0.424984 1.82881e-05 Final line search alpha, max atom move = 1 1.82881e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25315 | 0.25315 | 0.25315 | 0.0 | 75.73 Neigh | 0.03606 | 0.03606 | 0.03606 | 0.0 | 10.79 Comm | 0.012538 | 0.012538 | 0.012538 | 0.0 | 3.75 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.12 Other | | 0.03205 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 115 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 : 1337898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337898 -389.31282 -389.31282 151.42246 122.0921 109.73426 222.44102 -389.31282 0 1337900 -389.31285 -389.31285 -6.6725113 -0.51648693 1.6775451 -21.178592 -389.31285 0 1338000 -389.31394 -389.31394 -6.9671746 -4.7254548 -10.159818 -6.016251 -389.31394 0 1338100 -389.31402 -389.31402 -0.068213797 -0.28774297 -0.025286395 0.10838798 -389.31402 0 1338200 -389.31402 -389.31402 -0.033186241 -0.040784942 -0.074660658 0.015886876 -389.31402 0 1338300 -389.31402 -389.31402 0.00073654111 0.0018113945 -6.6647892e-05 0.00046487671 -389.31402 0 1338400 -389.31402 -389.31402 -0.00049942298 -0.00077111273 -0.0006682606 -5.8895601e-05 -389.31402 0 1338500 -389.31402 -389.31402 2.1293497e-05 7.1751724e-06 3.1005488e-05 2.5699829e-05 -389.31402 0 1338590 -389.31402 -389.31402 -2.3113042e-06 -1.9859821e-06 -2.6046219e-06 -2.3433085e-06 -389.31402 0 Loop time of 0.442808 on 1 procs for 692 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 = -389.31281666 -389.314024397 -389.314024397 Force two-norm initial, final = 0.33846 4.91389e-09 Force max component initial, final = 0.269946 3.16274e-09 Final line search alpha, max atom move = 1 3.16274e-09 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34769 | 0.34769 | 0.34769 | 0.0 | 78.52 Neigh | 0.034436 | 0.034436 | 0.034436 | 0.0 | 7.78 Comm | 0.016166 | 0.016166 | 0.016166 | 0.0 | 3.65 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.13 Other | | 0.04385 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 100 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 : 1338590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338590 -389.31857 -389.31857 51.812516 34.02949 59.196106 62.211953 -389.31857 0 1338600 -389.31861 -389.31861 -22.438495 -53.584637 -17.722227 3.9913794 -389.31861 0 1338700 -389.31864 -389.31864 -0.013904145 -0.16327604 0.15743296 -0.035869355 -389.31864 0 1338800 -389.31864 -389.31864 0.0011735113 0.0062216528 -0.00071980897 -0.0019813099 -389.31864 0 1338900 -389.31864 -389.31864 0.00018410089 5.3588734e-05 0.00026388224 0.00023483168 -389.31864 0 1339000 -389.31864 -389.31864 1.9671124e-06 5.1812838e-05 -5.3846104e-05 7.9346029e-06 -389.31864 0 1339077 -389.31864 -389.31864 2.0962288e-07 2.0905454e-07 2.7448829e-07 1.4532583e-07 -389.31864 0 Loop time of 0.291477 on 1 procs for 487 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 = -389.318569189 -389.318638658 -389.318638658 Force two-norm initial, final = 0.113141 4.70305e-10 Force max component initial, final = 0.0755334 3.33291e-10 Final line search alpha, max atom move = 1 3.33291e-10 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24364 | 0.24364 | 0.24364 | 0.0 | 83.59 Neigh | 0.0070164 | 0.0070164 | 0.0070164 | 0.0 | 2.41 Comm | 0.0098701 | 0.0098701 | 0.0098701 | 0.0 | 3.39 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.14 Other | | 0.03047 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 1339077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339077 -389.31877 -389.31877 -33.19246 -2.259297 -15.996629 -81.321454 -389.31877 0 1339100 -389.31882 -389.31882 -22.13028 -23.016578 -23.189511 -20.184751 -389.31882 0 1339200 -389.31884 -389.31884 -0.62589452 -1.0102133 -1.8410134 0.97354313 -389.31884 0 1339300 -389.31884 -389.31884 -0.59118045 -0.7050176 -0.29455845 -0.7739653 -389.31884 0 1339400 -389.31884 -389.31884 -0.044652429 -0.033919707 -0.046904454 -0.053133125 -389.31884 0 1339500 -389.31884 -389.31884 -0.018780132 -0.020834319 -0.017643269 -0.017862809 -389.31884 0 1339533 -389.31884 -389.31884 0.003602428 0.0049095334 0.0028013331 0.0030964175 -389.31884 0 Loop time of 0.278129 on 1 procs for 456 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 = -389.318770637 -389.318835578 -389.318835578 Force two-norm initial, final = 0.101186 9.06595e-06 Force max component initial, final = 0.0987449 5.96064e-06 Final line search alpha, max atom move = 1 5.96064e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22589 | 0.22589 | 0.22589 | 0.0 | 81.22 Neigh | 0.013176 | 0.013176 | 0.013176 | 0.0 | 4.74 Comm | 0.0097985 | 0.0097985 | 0.0097985 | 0.0 | 3.52 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.03 Modify | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.13 Other | | 0.02883 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 1339533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339533 -389.31444 -389.31444 -94.356509 -31.474567 -84.821961 -166.773 -389.31444 0 1339600 -389.31478 -389.31478 -29.509449 -27.135676 -17.99197 -43.400702 -389.31478 0 1339700 -389.31481 -389.31481 -0.25551825 -0.45873441 -0.46683061 0.15901026 -389.31481 0 1339800 -389.31481 -389.31481 -0.7806387 -1.1765632 -0.63766541 -0.52768755 -389.31481 0 1339900 -389.31481 -389.31481 -0.0049288842 0.05259584 -0.028131942 -0.03925055 -389.31481 0 1340000 -389.31481 -389.31481 -0.005867967 0.028528936 -0.12011849 0.073985655 -389.31481 0 1340100 -389.31481 -389.31481 -0.0001049162 -9.4464596e-05 -0.00010833638 -0.00011194762 -389.31481 0 1340200 -389.31481 -389.31481 -1.4253926e-06 -2.7759984e-06 -4.2948816e-07 -1.0706912e-06 -389.31481 0 1340273 -389.31481 -389.31481 1.8810131e-06 1.8706403e-06 2.0662104e-06 1.7061885e-06 -389.31481 0 Loop time of 0.440074 on 1 procs for 740 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.31444115 -389.314808121 -389.314808121 Force two-norm initial, final = 0.231985 3.99623e-09 Force max component initial, final = 0.202489 2.50817e-09 Final line search alpha, max atom move = 1 2.50817e-09 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35567 | 0.35567 | 0.35567 | 0.0 | 80.82 Neigh | 0.023657 | 0.023657 | 0.023657 | 0.0 | 5.38 Comm | 0.015623 | 0.015623 | 0.015623 | 0.0 | 3.55 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.12 Other | | 0.04445 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 76 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 : 1340273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340273 -389.30788 -389.30788 -175.05645 -149.42787 -123.43714 -252.30435 -389.30788 0 1340300 -389.30884 -389.30884 59.731305 28.268111 50.583909 100.34189 -389.30884 0 1340400 -389.30911 -389.30911 -2.7413327 -3.8211631 -7.754412 3.3515769 -389.30911 0 1340500 -389.30911 -389.30911 0.21118196 0.18065769 0.30275755 0.15013063 -389.30911 0 1340600 -389.30911 -389.30911 0.94261371 1.0663153 0.9149617 0.84656411 -389.30911 0 1340700 -389.30911 -389.30911 0.2207095 0.30296263 0.11197011 0.24719577 -389.30911 0 1340800 -389.30911 -389.30911 -0.044513213 0.032924811 -0.22309864 0.056634192 -389.30911 0 1340900 -389.30911 -389.30911 0.0443208 0.04064533 0.047911709 0.044405362 -389.30911 0 1340983 -389.30911 -389.30911 -0.0014418918 -0.0015681686 -0.0014723871 -0.0012851198 -389.30911 0 Loop time of 0.461539 on 1 procs for 710 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 = -389.307883488 -389.309108085 -389.309108085 Force two-norm initial, final = 0.389475 3.10597e-06 Force max component initial, final = 0.30627 1.90256e-06 Final line search alpha, max atom move = 1 1.90256e-06 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37075 | 0.37075 | 0.37075 | 0.0 | 80.33 Neigh | 0.025916 | 0.025916 | 0.025916 | 0.0 | 5.62 Comm | 0.016381 | 0.016381 | 0.016381 | 0.0 | 3.55 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.13 Other | | 0.04777 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 1340983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340983 -389.30736 -389.30736 -282.41522 -347.1344 -127.53034 -372.58093 -389.30736 0 1341000 -389.30944 -389.30944 -95.272539 -108.17392 -83.326794 -94.316901 -389.30944 0 1341100 -389.31119 -389.31119 19.447959 16.676568 1.6631663 40.004143 -389.31119 0 1341200 -389.31134 -389.31134 1.2197221 0.99792224 1.2892668 1.3719773 -389.31134 0 1341300 -389.31135 -389.31135 -0.11072888 -0.39703746 -0.10375472 0.16860552 -389.31135 0 1341400 -389.31135 -389.31135 -0.0026479609 -0.0046723951 0.0033491887 -0.0066206761 -389.31135 0 1341420 -389.31135 -389.31135 -0.001758543 -0.0019603022 -0.00202728 -0.0012880468 -389.31135 0 Loop time of 0.297007 on 1 procs for 437 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 = -389.307356719 -389.311346412 -389.311346412 Force two-norm initial, final = 0.642406 5.25021e-06 Force max component initial, final = 0.452053 2.45636e-06 Final line search alpha, max atom move = 1 2.45636e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2161 | 0.2161 | 0.2161 | 0.0 | 72.76 Neigh | 0.041793 | 0.041793 | 0.041793 | 0.0 | 14.07 Comm | 0.011429 | 0.011429 | 0.011429 | 0.0 | 3.85 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.12 Other | | 0.02723 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14393 ave 14393 max 14393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14393 Ave neighs/atom = 124.078 Neighbor list builds = 124 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 : 1341420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341420 -389.32077 -389.32077 -244.2259 -253.48414 -107.20666 -371.98689 -389.32077 0 1341500 -389.3237 -389.3237 20.050798 19.825388 26.493316 13.833691 -389.3237 0 1341600 -389.32412 -389.32412 6.6318205 9.6085372 5.5446862 4.7422381 -389.32412 0 1341700 -389.32413 -389.32413 0.14537786 -1.1933072 1.6779346 -0.048493818 -389.32413 0 1341800 -389.32413 -389.32413 -0.96849148 -0.93429329 -0.68362997 -1.2875512 -389.32413 0 1341900 -389.32413 -389.32413 -0.061015045 -0.031261762 -0.11861121 -0.033172159 -389.32413 0 1342000 -389.32413 -389.32413 -0.043566133 -0.021908111 -0.0090512194 -0.099739067 -389.32413 0 1342100 -389.32413 -389.32413 -0.014854834 -0.036448745 0.003055569 -0.011171327 -389.32413 0 1342167 -389.32413 -389.32413 0.042793662 0.026700477 0.062516075 0.039164435 -389.32413 0 Loop time of 0.483819 on 1 procs for 747 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.320766676 -389.324127798 -389.324127798 Force two-norm initial, final = 0.56781 9.71689e-05 Force max component initial, final = 0.45088 7.56974e-05 Final line search alpha, max atom move = 1 7.56974e-05 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37991 | 0.37991 | 0.37991 | 0.0 | 78.52 Neigh | 0.036722 | 0.036722 | 0.036722 | 0.0 | 7.59 Comm | 0.017647 | 0.017647 | 0.017647 | 0.0 | 3.65 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.13 Other | | 0.04878 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 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 : 1342167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342167 -389.33897 -389.33897 -180.56059 -139.94964 -82.698999 -319.03312 -389.33897 0 1342200 -389.34051 -389.34051 -29.830851 -24.865036 -34.501993 -30.125523 -389.34051 0 1342300 -389.34099 -389.34099 6.1937623 12.560903 9.6698103 -3.6494267 -389.34099 0 1342400 -389.34099 -389.34099 0.47020843 0.021801399 0.35245049 1.0363734 -389.34099 0 1342500 -389.34099 -389.34099 0.44718706 0.49483215 0.73852811 0.10820092 -389.34099 0 1342600 -389.34099 -389.34099 -0.043650304 -0.023921586 -0.075824834 -0.031204492 -389.34099 0 1342700 -389.34099 -389.34099 -0.21644084 -0.30243287 -0.21997815 -0.12691151 -389.34099 0 1342800 -389.34099 -389.34099 -0.021462386 -0.032469831 -0.0012610405 -0.030656287 -389.34099 0 1342900 -389.34099 -389.34099 -0.32192309 -0.28745043 -0.39905048 -0.27926835 -389.34099 0 1343000 -389.34099 -389.34099 -0.00038081217 0.0093834075 -0.0013650376 -0.0091608063 -389.34099 0 1343030 -389.34099 -389.34099 -3.5326685e-05 0.00073251306 -0.00025187978 -0.00058661334 -389.34099 0 Loop time of 0.538132 on 1 procs for 863 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 = -389.338973283 -389.340991092 -389.340991092 Force two-norm initial, final = 0.442305 1.28638e-06 Force max component initial, final = 0.3864 8.86691e-07 Final line search alpha, max atom move = 1 8.86691e-07 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43754 | 0.43754 | 0.43754 | 0.0 | 81.31 Neigh | 0.026046 | 0.026046 | 0.026046 | 0.0 | 4.84 Comm | 0.018647 | 0.018647 | 0.018647 | 0.0 | 3.47 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.13 Other | | 0.05503 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 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 : 1343030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343030 -389.35597 -389.35597 -154.4292 -84.290732 -66.46501 -312.53186 -389.35597 0 1343100 -389.35769 -389.35769 -15.703572 -3.4093171 -31.953047 -11.748351 -389.35769 0 1343200 -389.35775 -389.35775 0.39357642 0.42301615 0.35490854 0.40280457 -389.35775 0 1343300 -389.35775 -389.35775 -0.0016165458 -0.00171304 -0.0021485156 -0.00098808188 -389.35775 0 1343400 -389.35775 -389.35775 3.8001191e-07 -5.9809463e-05 5.1403531e-05 9.5459683e-06 -389.35775 0 1343487 -389.35775 -389.35775 -1.1914968e-07 -7.7190952e-08 -1.6666608e-07 -1.1359201e-07 -389.35775 0 Loop time of 0.309042 on 1 procs for 457 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 = -389.355974526 -389.357748565 -389.357748565 Force two-norm initial, final = 0.410203 2.66753e-10 Force max component initial, final = 0.378351 2.01677e-10 Final line search alpha, max atom move = 1 2.01677e-10 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23984 | 0.23984 | 0.23984 | 0.0 | 77.61 Neigh | 0.025872 | 0.025872 | 0.025872 | 0.0 | 8.37 Comm | 0.011408 | 0.011408 | 0.011408 | 0.0 | 3.69 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.14 Other | | 0.03143 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 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 : 1343487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343487 -389.37025 -389.37025 -156.89776 -64.238914 -81.15877 -325.29558 -389.37025 0 1343500 -389.37146 -389.37146 12.278646 41.446891 3.8391214 -8.4500734 -389.37146 0 1343600 -389.3721 -389.3721 -11.544536 -13.806359 -13.409008 -7.4182398 -389.3721 0 1343700 -389.37216 -389.37216 0.73023961 1.4815862 0.94736442 -0.23823174 -389.37216 0 1343800 -389.37216 -389.37216 0.64516195 0.14884145 0.33341398 1.4532304 -389.37216 0 1343900 -389.37216 -389.37216 0.064246954 0.51872649 -0.39805287 0.072067248 -389.37216 0 1344000 -389.37216 -389.37216 4.7511727e-05 5.9155719e-05 -3.9617415e-05 0.00012299688 -389.37216 0 1344100 -389.37216 -389.37216 0.00015953063 1.428003e-05 0.00042976831 3.4543557e-05 -389.37216 0 1344197 -389.37216 -389.37216 -2.9495795e-08 6.1803615e-07 2.3944203e-07 -9.4596556e-07 -389.37216 0 Loop time of 0.536519 on 1 procs for 710 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.370253293 -389.372160658 -389.372160658 Force two-norm initial, final = 0.424658 1.5698e-09 Force max component initial, final = 0.393662 1.14499e-09 Final line search alpha, max atom move = 1 1.14499e-09 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41553 | 0.41553 | 0.41553 | 0.0 | 77.45 Neigh | 0.041871 | 0.041871 | 0.041871 | 0.0 | 7.80 Comm | 0.03005 | 0.03005 | 0.03005 | 0.0 | 5.60 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.12 Other | | 0.04827 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 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 : 1344197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344197 -389.38116 -389.38116 -184.74725 -82.484689 -125.68922 -346.06785 -389.38116 0 1344200 -389.3813 -389.3813 198.34529 124.04798 161.21456 309.77333 -389.3813 0 1344300 -389.38344 -389.38344 -2.252166 -10.463075 6.8282388 -3.121662 -389.38344 0 1344400 -389.38346 -389.38346 -1.6028109 -2.5702291 -1.7167757 -0.52142785 -389.38346 0 1344500 -389.38346 -389.38346 -0.76458193 0.0068789915 -1.3778757 -0.92274906 -389.38346 0 1344600 -389.38346 -389.38346 0.041753146 0.0024601266 0.27241047 -0.14961116 -389.38346 0 1344700 -389.38346 -389.38346 0.046797811 0.14503129 0.0055582294 -0.010196089 -389.38346 0 1344800 -389.38346 -389.38346 0.070138594 0.070468734 0.077190134 0.062756914 -389.38346 0 1344900 -389.38346 -389.38346 0.0036366646 -0.027134871 0.031801737 0.0062431273 -389.38346 0 1345000 -389.38346 -389.38346 -0.0040273852 -0.00038103107 -0.0088686725 -0.002832452 -389.38346 0 1345100 -389.38346 -389.38346 -0.0007015128 -0.0010020527 -0.00024972462 -0.00085276113 -389.38346 0 1345200 -389.38346 -389.38346 7.0905804e-08 -2.7491335e-05 6.9235173e-06 2.0780535e-05 -389.38346 0 1345206 -389.38346 -389.38346 6.538033e-05 7.7540754e-05 6.5489456e-05 5.311078e-05 -389.38346 0 Loop time of 0.64457 on 1 procs for 1009 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381157503 -389.383463153 -389.383463153 Force two-norm initial, final = 0.46942 1.75028e-07 Force max component initial, final = 0.418656 9.37519e-08 Final line search alpha, max atom move = 1 9.37519e-08 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5259 | 0.5259 | 0.5259 | 0.0 | 81.59 Neigh | 0.02504 | 0.02504 | 0.02504 | 0.0 | 3.88 Comm | 0.022859 | 0.022859 | 0.022859 | 0.0 | 3.55 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.03 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.15 Other | | 0.06963 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14463 ave 14463 max 14463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14463 Ave neighs/atom = 124.681 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 : 1345206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345206 -389.39219 -389.39219 -326.93222 -250.06846 -203.93357 -526.79462 -389.39219 0 1345300 -389.39792 -389.39792 -19.964978 -28.358228 -27.399348 -4.1373587 -389.39792 0 1345400 -389.39824 -389.39824 -0.27504634 0.1167848 -0.70371736 -0.23820646 -389.39824 0 1345500 -389.39824 -389.39824 -0.29479935 0.1343242 -0.10521924 -0.91350303 -389.39824 0 1345600 -389.39824 -389.39824 -0.029017369 -0.10284996 -0.11657451 0.13237237 -389.39824 0 1345700 -389.39824 -389.39824 0.0085445064 0.010125586 -0.0016630418 0.017170976 -389.39824 0 1345800 -389.39824 -389.39824 0.013653633 0.015212228 0.014412708 0.011335962 -389.39824 0 1345900 -389.39824 -389.39824 0.0015858138 0.0033665709 0.0025816639 -0.0011907933 -389.39824 0 1346000 -389.39824 -389.39824 -7.1342567e-08 1.0082323e-06 -1.1345733e-06 -8.7686616e-08 -389.39824 0 1346100 -389.39824 -389.39824 3.4648959e-09 -9.4671812e-09 8.2389105e-09 1.1622958e-08 -389.39824 0 1346200 -389.39824 -389.39824 5.7475485e-09 -1.6538045e-08 -1.0029248e-08 4.3809939e-08 -389.39824 0 1346210 -389.39824 -389.39824 2.8921004e-08 1.8651885e-08 4.4616713e-08 2.3494412e-08 -389.39824 0 Loop time of 0.973043 on 1 procs for 1004 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.392189483 -389.398240997 -389.398240997 Force two-norm initial, final = 0.760955 6.56047e-11 Force max component initial, final = 0.637032 5.38989e-11 Final line search alpha, max atom move = 1 5.38989e-11 Iterations, force evaluations = 1004 2007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7684 | 0.7684 | 0.7684 | 0.0 | 78.97 Neigh | 0.040959 | 0.040959 | 0.040959 | 0.0 | 4.21 Comm | 0.039362 | 0.039362 | 0.039362 | 0.0 | 4.05 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.10 Other | | 0.1232 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14515 ave 14515 max 14515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14515 Ave neighs/atom = 125.129 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 : 1346210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346210 -389.41995 -389.41995 -433.26971 -299.13036 -207.58217 -793.09661 -389.41995 0 1346300 -389.4302 -389.4302 18.343427 -7.2917609 3.6570516 58.664991 -389.4302 0 1346400 -389.43051 -389.43051 1.8891795 -0.85831314 3.5018297 3.0240218 -389.43051 0 1346500 -389.43052 -389.43052 0.53068318 2.3837401 -1.5467476 0.75505702 -389.43052 0 1346600 -389.43052 -389.43052 -0.01929808 -0.098559636 0.12355283 -0.082887435 -389.43052 0 1346611 -389.43052 -389.43052 0.03634858 0.034708193 0.046227408 0.02811014 -389.43052 0 Loop time of 0.382035 on 1 procs for 401 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 = -389.419945168 -389.430523032 -389.430523032 Force two-norm initial, final = 1.07 8.71442e-05 Force max component initial, final = 0.958196 5.57786e-05 Final line search alpha, max atom move = 1 5.57786e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25369 | 0.25369 | 0.25369 | 0.0 | 66.41 Neigh | 0.074941 | 0.074941 | 0.074941 | 0.0 | 19.62 Comm | 0.016173 | 0.016173 | 0.016173 | 0.0 | 4.23 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.12 Other | | 0.03671 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 183 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346611 -389.46695 -389.46695 -402.00718 -269.95748 -203.97792 -732.08613 -389.46695 0 1346700 -389.47423 -389.47423 44.204156 41.636208 77.243312 13.732949 -389.47423 0 1346800 -389.47439 -389.47439 0.28495469 2.8666745 6.2831636 -8.294974 -389.47439 0 1346900 -389.4744 -389.4744 0.09592898 -0.039980648 -0.15917864 0.48694623 -389.4744 0 1347000 -389.4744 -389.4744 0.00090576309 0.012115578 -0.002811325 -0.0065869641 -389.4744 0 1347070 -389.4744 -389.4744 5.9252804e-05 -0.00018502378 0.00014953556 0.00021324664 -389.4744 0 Loop time of 0.407547 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 = -389.466949751 -389.474399123 -389.474399123 Force two-norm initial, final = 0.991079 4.14614e-07 Force max component initial, final = 0.883548 2.57415e-07 Final line search alpha, max atom move = 1 2.57415e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29631 | 0.29631 | 0.29631 | 0.0 | 72.71 Neigh | 0.052195 | 0.052195 | 0.052195 | 0.0 | 12.81 Comm | 0.016342 | 0.016342 | 0.016342 | 0.0 | 4.01 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.12 Other | | 0.04212 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 131 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 : 1347070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347070 -389.51694 -389.51694 -372.06016 -279.50976 -215.6788 -620.99192 -389.51694 0 1347100 -389.5215 -389.5215 31.324074 36.578963 35.734585 21.658674 -389.5215 0 1347200 -389.5221 -389.5221 3.7379277 -1.9701572 13.537011 -0.35307034 -389.5221 0 1347300 -389.52214 -389.52214 -0.50935442 -2.9086537 -0.65993549 2.0405259 -389.52214 0 1347400 -389.52214 -389.52214 0.0726809 0.063813921 0.03346799 0.12076079 -389.52214 0 1347478 -389.52214 -389.52214 -0.001460211 -0.0020143878 0.00075977219 -0.0031260173 -389.52214 0 Loop time of 0.618667 on 1 procs for 408 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 = -389.516944026 -389.522143466 -389.522143466 Force two-norm initial, final = 0.879241 5.75406e-06 Force max component initial, final = 0.748893 3.77004e-06 Final line search alpha, max atom move = 1 3.77004e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37624 | 0.37624 | 0.37624 | 0.0 | 60.81 Neigh | 0.071436 | 0.071436 | 0.071436 | 0.0 | 11.55 Comm | 0.080436 | 0.080436 | 0.080436 | 0.0 | 13.00 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.07 Other | | 0.09008 | | | 14.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 1347478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347478 -389.56212 -389.56212 -274.50252 -206.25574 -155.67585 -461.57597 -389.56212 0 1347500 -389.56453 -389.56453 -33.745772 10.247141 56.347491 -167.83195 -389.56453 0 1347600 -389.56494 -389.56494 -2.3400255 3.7871321 -8.402627 -2.4045815 -389.56494 0 1347700 -389.56495 -389.56495 -0.29694475 -0.15294466 -0.42866187 -0.30922774 -389.56495 0 1347800 -389.56495 -389.56495 -0.00034963467 0.0013260005 0.00016393416 -0.0025388387 -389.56495 0 1347818 -389.56495 -389.56495 -2.0373451e-05 0.00024260803 -0.00085568854 0.00055196016 -389.56495 0 Loop time of 0.360923 on 1 procs for 340 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.562124018 -389.564948943 -389.564948943 Force two-norm initial, final = 0.652339 3.36486e-06 Force max component initial, final = 0.556307 1.03087e-06 Final line search alpha, max atom move = 1 1.03087e-06 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25943 | 0.25943 | 0.25943 | 0.0 | 71.88 Neigh | 0.042208 | 0.042208 | 0.042208 | 0.0 | 11.69 Comm | 0.022343 | 0.022343 | 0.022343 | 0.0 | 6.19 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.10 Other | | 0.03649 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 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 : 1347818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347818 -389.59386 -389.59386 -171.12446 -137.6154 -88.293338 -287.46465 -389.59386 0 1347900 -389.59493 -389.59493 -1.8476851 -3.4851954 -2.5107123 0.45285227 -389.59493 0 1348000 -389.59494 -389.59494 -0.49740728 -0.89054954 0.30523421 -0.9069065 -389.59494 0 1348100 -389.59494 -389.59494 0.0051434066 0.026750035 -0.029837584 0.018517769 -389.59494 0 1348200 -389.59494 -389.59494 0.13139412 0.13334645 0.1131665 0.1476694 -389.59494 0 1348204 -389.59494 -389.59494 -0.031920278 -0.048708857 -0.02428845 -0.022763527 -389.59494 0 Loop time of 0.345833 on 1 procs for 386 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 = -389.593864804 -389.594939713 -389.594939713 Force two-norm initial, final = 0.408038 7.55072e-05 Force max component initial, final = 0.346322 5.86681e-05 Final line search alpha, max atom move = 1 5.86681e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25522 | 0.25522 | 0.25522 | 0.0 | 73.80 Neigh | 0.039315 | 0.039315 | 0.039315 | 0.0 | 11.37 Comm | 0.013655 | 0.013655 | 0.013655 | 0.0 | 3.95 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.03 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.13 Other | | 0.03709 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 94 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 : 1348204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348204 -389.60784 -389.60784 -78.872456 -86.120959 -33.54137 -116.95504 -389.60784 0 1348300 -389.60801 -389.60801 6.242436 1.5618329 3.9550698 13.210405 -389.60801 0 1348400 -389.60801 -389.60801 0.0043821103 0.01681285 0.11075219 -0.11441871 -389.60801 0 1348500 -389.60801 -389.60801 0.0022260957 0.0020056917 0.00083099547 0.0038415999 -389.60801 0 1348503 -389.60801 -389.60801 -0.0010775771 -0.0018711997 -0.00063122333 -0.00073030831 -389.60801 0 Loop time of 0.233457 on 1 procs for 299 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 = -389.607843708 -389.608012995 -389.608012995 Force two-norm initial, final = 0.182955 3.42699e-06 Force max component initial, final = 0.140868 2.25365e-06 Final line search alpha, max atom move = 1 2.25365e-06 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19357 | 0.19357 | 0.19357 | 0.0 | 82.91 Neigh | 0.0034232 | 0.0034232 | 0.0034232 | 0.0 | 1.47 Comm | 0.0081427 | 0.0081427 | 0.0081427 | 0.0 | 3.49 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.14 Other | | 0.02793 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 1348503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348503 -389.60394 -389.60394 2.1524383 -38.23668 7.5520513 37.141943 -389.60394 0 1348600 -389.60397 -389.60397 1.9666387 1.5643672 2.1727048 2.1628441 -389.60397 0 1348700 -389.60397 -389.60397 -0.69231233 -0.79726578 -0.45843057 -0.82124065 -389.60397 0 1348800 -389.60397 -389.60397 -0.054661008 0.071714904 -0.012946404 -0.22275153 -389.60397 0 1348900 -389.60397 -389.60397 -0.0017057472 0.004173541 -0.0053245512 -0.0039662315 -389.60397 0 1348984 -389.60397 -389.60397 -0.0014346985 -4.7059825e-05 -0.0014976538 -0.0027593819 -389.60397 0 Loop time of 0.458742 on 1 procs for 481 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.603942379 -389.603966192 -389.603966192 Force two-norm initial, final = 0.0662894 3.79011e-06 Force max component initial, final = 0.0460498 3.32305e-06 Final line search alpha, max atom move = 1 3.32305e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37094 | 0.37094 | 0.37094 | 0.0 | 80.86 Neigh | 0.0046549 | 0.0046549 | 0.0046549 | 0.0 | 1.01 Comm | 0.025361 | 0.025361 | 0.025361 | 0.0 | 5.53 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.12 Other | | 0.05716 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 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 : 1348984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348984 -389.58526 -389.58526 74.545649 21.166228 37.148398 165.32232 -389.58526 0 1349000 -389.58555 -389.58555 -43.483289 -71.862964 -48.314853 -10.27205 -389.58555 0 1349100 -389.58562 -389.58562 0.13507039 0.46033385 -0.15284586 0.097723183 -389.58562 0 1349200 -389.58562 -389.58562 -0.075019944 -0.013297461 -0.072899353 -0.13886302 -389.58562 0 1349247 -389.58562 -389.58562 -0.00067604746 -0.00061401432 -0.00076757233 -0.00064655573 -389.58562 0 Loop time of 0.43983 on 1 procs for 263 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.5852599 -389.585618708 -389.585618708 Force two-norm initial, final = 0.212573 1.45172e-06 Force max component initial, final = 0.199104 9.2454e-07 Final line search alpha, max atom move = 1 9.2454e-07 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36379 | 0.36379 | 0.36379 | 0.0 | 82.71 Neigh | 0.015839 | 0.015839 | 0.015839 | 0.0 | 3.60 Comm | 0.03598 | 0.03598 | 0.03598 | 0.0 | 8.18 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.07 Other | | 0.02387 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 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 : 1349247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349247 -389.55689 -389.55689 144.54496 109.06241 58.691765 265.8807 -389.55689 0 1349300 -389.55773 -389.55773 -3.1579861 -2.8461051 -1.9429162 -4.6849369 -389.55773 0 1349400 -389.55777 -389.55777 0.99363381 0.93453185 0.83122777 1.2151418 -389.55777 0 1349500 -389.55777 -389.55777 0.38767302 0.12180898 0.78993363 0.25127645 -389.55777 0 1349600 -389.55777 -389.55777 -0.064294831 -1.6324107 0.22345178 1.2160745 -389.55777 0 1349700 -389.55777 -389.55777 0.00019145405 -0.0015230541 -0.00058842144 0.0026858377 -389.55777 0 1349800 -389.55777 -389.55777 1.712526e-05 -7.0595488e-06 -0.00010131758 0.00015975291 -389.55777 0 1349900 -389.55777 -389.55777 1.3903285e-08 -6.3345465e-08 3.0713571e-08 7.4341748e-08 -389.55777 0 1349923 -389.55777 -389.55777 -2.1268277e-07 4.6522018e-07 -7.4014732e-07 -3.6312118e-07 -389.55777 0 Loop time of 0.598469 on 1 procs for 676 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.556887048 -389.557774208 -389.557774208 Force two-norm initial, final = 0.362985 1.14319e-09 Force max component initial, final = 0.320243 8.91741e-10 Final line search alpha, max atom move = 1 8.91741e-10 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41897 | 0.41897 | 0.41897 | 0.0 | 70.01 Neigh | 0.072192 | 0.072192 | 0.072192 | 0.0 | 12.06 Comm | 0.018388 | 0.018388 | 0.018388 | 0.0 | 3.07 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.03 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.11 Other | | 0.08807 | | | 14.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 76 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349923 -389.52517 -389.52517 222.18491 245.41756 76.076809 345.06035 -389.52517 0 1350000 -389.52663 -389.52663 39.329306 33.106099 62.864599 22.017219 -389.52663 0 1350100 -389.52666 -389.52666 -0.026283729 0.098170793 0.043783505 -0.22080549 -389.52666 0 1350200 -389.52666 -389.52666 -0.0021565663 -0.0030064011 0.01401716 -0.017480457 -389.52666 0 1350300 -389.52666 -389.52666 -0.00049994567 -0.00046737592 -0.00053699572 -0.00049546536 -389.52666 0 1350400 -389.52666 -389.52666 1.5192432e-07 4.9737828e-08 1.5652444e-07 2.4951069e-07 -389.52666 0 1350447 -389.52666 -389.52666 3.9146188e-08 -1.2629369e-07 1.6302777e-07 8.0704484e-08 -389.52666 0 Loop time of 0.560681 on 1 procs for 524 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 = -389.525171474 -389.52666062 -389.52666062 Force two-norm initial, final = 0.528665 2.67631e-10 Force max component initial, final = 0.415695 1.96499e-10 Final line search alpha, max atom move = 1 1.96499e-10 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47843 | 0.47843 | 0.47843 | 0.0 | 85.33 Neigh | 0.023079 | 0.023079 | 0.023079 | 0.0 | 4.12 Comm | 0.019749 | 0.019749 | 0.019749 | 0.0 | 3.52 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.09 Other | | 0.03883 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 1350447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350447 -389.54805 -389.54805 -109.40397 -44.210936 -60.5573 -223.44367 -389.54805 0 1350500 -389.54869 -389.54869 -2.6950417 -4.5729407 -1.74453 -1.7676545 -389.54869 0 1350600 -389.54872 -389.54872 -2.0521703 -1.4533913 -2.2619184 -2.4412011 -389.54872 0 1350700 -389.54872 -389.54872 0.042278001 0.06315466 0.044341651 0.019337692 -389.54872 0 1350800 -389.54872 -389.54872 0.00017462152 -0.0013462369 0.0014770488 0.00039305263 -389.54872 0 1350900 -389.54872 -389.54872 0.0035350499 0.0031979506 0.0040447933 0.0033624058 -389.54872 0 1351000 -389.54872 -389.54872 4.9327646e-06 4.789412e-06 5.3356047e-06 4.673277e-06 -389.54872 0 1351008 -389.54872 -389.54872 -1.4245748e-07 -2.9347381e-07 2.5190468e-06 -2.6529454e-06 -389.54872 0 Loop time of 0.379939 on 1 procs for 561 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.548047087 -389.548722871 -389.548722871 Force two-norm initial, final = 0.29235 4.91065e-09 Force max component initial, final = 0.269269 3.19726e-09 Final line search alpha, max atom move = 1 3.19726e-09 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31023 | 0.31023 | 0.31023 | 0.0 | 81.65 Neigh | 0.014416 | 0.014416 | 0.014416 | 0.0 | 3.79 Comm | 0.013216 | 0.013216 | 0.013216 | 0.0 | 3.48 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.03 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.14 Other | | 0.04145 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351008 -389.51818 -389.51818 302.96 417.17658 95.456395 396.24701 -389.51818 0 1351100 -389.52014 -389.52014 -12.58681 -2.2394366 -25.271394 -10.249599 -389.52014 0 1351200 -389.5202 -389.5202 0.021036955 -0.010372676 0.027650118 0.045833424 -389.5202 0 1351300 -389.5202 -389.5202 -0.065781939 0.031760815 -0.27315071 0.044044078 -389.5202 0 1351400 -389.5202 -389.5202 -0.021494559 -0.028561639 -0.055953271 0.020031233 -389.5202 0 1351419 -389.5202 -389.5202 -0.013552568 -0.012911364 -0.01530802 -0.012438321 -389.5202 0 Loop time of 0.294049 on 1 procs for 411 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 = -389.518181383 -389.52019531 -389.52019531 Force two-norm initial, final = 0.712071 2.86171e-05 Force max component initial, final = 0.50265 1.84581e-05 Final line search alpha, max atom move = 1 1.84581e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23007 | 0.23007 | 0.23007 | 0.0 | 78.24 Neigh | 0.022845 | 0.022845 | 0.022845 | 0.0 | 7.77 Comm | 0.010405 | 0.010405 | 0.010405 | 0.0 | 3.54 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.04 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.13 Other | | 0.03024 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 1351419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351419 -389.49942 -389.49942 361.10583 551.63631 96.593239 435.08794 -389.49942 0 1351500 -389.50185 -389.50185 21.400968 -5.2727835 1.9264455 67.549242 -389.50185 0 1351600 -389.50187 -389.50187 -0.21190624 1.3169622 -2.2724831 0.31980216 -389.50187 0 1351700 -389.50187 -389.50187 -0.053373754 -0.17628002 0.086875133 -0.070716378 -389.50187 0 1351800 -389.50187 -389.50187 0.0010898332 0.0036177209 -0.0050777798 0.0047295585 -389.50187 0 1351900 -389.50187 -389.50187 -1.5319064e-05 0.0012923283 6.9420174e-05 -0.0014077056 -389.50187 0 1351967 -389.50187 -389.50187 -2.3545532e-06 -1.8896954e-06 -2.0838541e-06 -3.0901102e-06 -389.50187 0 Loop time of 0.36344 on 1 procs for 548 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 = -389.499416719 -389.50187074 -389.50187074 Force two-norm initial, final = 0.862827 7.94641e-09 Force max component initial, final = 0.664957 3.72568e-09 Final line search alpha, max atom move = 1 3.72568e-09 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28786 | 0.28786 | 0.28786 | 0.0 | 79.20 Neigh | 0.024835 | 0.024835 | 0.024835 | 0.0 | 6.83 Comm | 0.013116 | 0.013116 | 0.013116 | 0.0 | 3.61 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.13 Other | | 0.03705 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 1351967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351967 -389.49086 -389.49086 256.63796 326.2392 61.867199 381.80747 -389.49086 0 1352000 -389.49221 -389.49221 49.559764 3.9279334 93.475053 51.276305 -389.49221 0 1352100 -389.49246 -389.49246 0.041087631 -0.8505506 0.57849244 0.39532106 -389.49246 0 1352200 -389.49246 -389.49246 0.12882089 -0.0031515675 0.092283663 0.29733058 -389.49246 0 1352300 -389.49246 -389.49246 0.06756757 0.027366935 0.16130868 0.014027095 -389.49246 0 1352400 -389.49246 -389.49246 0.028066629 -0.014419327 -0.064344057 0.16296327 -389.49246 0 1352500 -389.49246 -389.49246 0.00052337457 0.00041036333 0.00057010349 0.00058965688 -389.49246 0 1352549 -389.49246 -389.49246 2.6112758e-05 5.618738e-05 0.00020880053 -0.00018664963 -389.49246 0 Loop time of 0.364243 on 1 procs for 582 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.490858234 -389.492459232 -389.492459232 Force two-norm initial, final = 0.615945 4.87508e-07 Force max component initial, final = 0.460497 2.52012e-07 Final line search alpha, max atom move = 1 2.52012e-07 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2927 | 0.2927 | 0.2927 | 0.0 | 80.36 Neigh | 0.02029 | 0.02029 | 0.02029 | 0.0 | 5.57 Comm | 0.01293 | 0.01293 | 0.01293 | 0.0 | 3.55 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.13 Other | | 0.03774 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14591 ave 14591 max 14591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14591 Ave neighs/atom = 125.784 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 : 1352549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352549 -389.48231 -389.48231 138.74589 43.969516 37.473663 334.79448 -389.48231 0 1352600 -389.48329 -389.48329 25.652648 19.467328 2.3580108 55.132604 -389.48329 0 1352700 -389.48338 -389.48338 0.45878149 3.8005686 -5.7107378 3.2865137 -389.48338 0 1352800 -389.48338 -389.48338 -1.5096658 -1.6995002 -1.2441868 -1.5853104 -389.48338 0 1352900 -389.48338 -389.48338 -0.69670332 -0.61957284 -0.77043969 -0.70009742 -389.48338 0 1353000 -389.48338 -389.48338 0.0056971737 0.005113669 0.0074714893 0.0045063627 -389.48338 0 1353077 -389.48338 -389.48338 -1.2539866e-06 -0.00021238253 0.00015363564 5.4984934e-05 -389.48338 0 Loop time of 0.37152 on 1 procs for 528 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 = -389.482305294 -389.483384011 -389.483384011 Force two-norm initial, final = 0.413149 3.2712e-07 Force max component initial, final = 0.403964 2.56362e-07 Final line search alpha, max atom move = 1 2.56362e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27927 | 0.27927 | 0.27927 | 0.0 | 75.17 Neigh | 0.041952 | 0.041952 | 0.041952 | 0.0 | 11.29 Comm | 0.013757 | 0.013757 | 0.013757 | 0.0 | 3.70 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.04 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.11 Other | | 0.03596 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14607 ave 14607 max 14607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14607 Ave neighs/atom = 125.922 Neighbor list builds = 107 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 : 1353077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353077 -389.47048 -389.47048 144.84569 20.362491 37.181174 376.99341 -389.47048 0 1353100 -389.4715 -389.4715 113.53421 160.44939 158.25497 21.898285 -389.4715 0 1353200 -389.47195 -389.47195 -14.05063 -23.71323 -3.381187 -15.057474 -389.47195 0 1353300 -389.47205 -389.47205 -0.96353653 -0.52770457 -0.77296543 -1.5899396 -389.47205 0 1353400 -389.47205 -389.47205 -0.80548476 -0.96076215 -0.83757433 -0.61811781 -389.47205 0 1353500 -389.47205 -389.47205 0.12628116 0.099001086 -0.028075221 0.30791762 -389.47205 0 1353600 -389.47205 -389.47205 0.17858782 0.3826753 -0.25717992 0.41026809 -389.47205 0 1353700 -389.47205 -389.47205 0.1027133 0.21273794 -0.014168474 0.10957043 -389.47205 0 1353703 -389.47205 -389.47205 -0.028129884 -0.036625495 -0.02012777 -0.027636388 -389.47205 0 Loop time of 0.40718 on 1 procs for 626 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 = -389.47048423 -389.472054804 -389.472054804 Force two-norm initial, final = 0.46045 7.6246e-05 Force max component initial, final = 0.455012 4.42315e-05 Final line search alpha, max atom move = 1 4.42315e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31125 | 0.31125 | 0.31125 | 0.0 | 76.44 Neigh | 0.041276 | 0.041276 | 0.041276 | 0.0 | 10.14 Comm | 0.015105 | 0.015105 | 0.015105 | 0.0 | 3.71 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.12 Other | | 0.03893 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14579 ave 14579 max 14579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14579 Ave neighs/atom = 125.681 Neighbor list builds = 130 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 : 1353703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353703 -389.45864 -389.45864 177.7362 41.606341 42.635114 448.96713 -389.45864 0 1353800 -389.46127 -389.46127 3.4586317 17.610204 16.134281 -23.36859 -389.46127 0 1353900 -389.46162 -389.46162 -1.7402175 -2.1946097 -2.3389046 -0.68713817 -389.46162 0 1354000 -389.46163 -389.46163 -1.47988 -1.8791801 -1.4228138 -1.1376462 -389.46163 0 1354100 -389.46163 -389.46163 -0.6362498 -0.46456253 -0.66938933 -0.77479753 -389.46163 0 1354200 -389.46163 -389.46163 -0.31846262 -0.19077814 -0.17460809 -0.59000163 -389.46163 0 1354300 -389.46163 -389.46163 -0.21178265 -0.074639749 -0.22014114 -0.34056706 -389.46163 0 1354400 -389.46163 -389.46163 -0.15512834 -0.22532579 -0.071607914 -0.16845132 -389.46163 0 1354500 -389.46163 -389.46163 0.24565935 0.27093006 0.30469643 0.16135156 -389.46163 0 1354600 -389.46163 -389.46163 0.0030532963 -0.010058762 0.0066166664 0.012601984 -389.46163 0 1354651 -389.46163 -389.46163 -0.00048029083 -0.00066048243 -0.0031970349 0.0024166449 -389.46163 0 Loop time of 0.606645 on 1 procs for 948 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 = -389.458641384 -389.46163082 -389.46163082 Force two-norm initial, final = 0.549458 7.55077e-06 Force max component initial, final = 0.542099 3.86448e-06 Final line search alpha, max atom move = 1 3.86448e-06 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47354 | 0.47354 | 0.47354 | 0.0 | 78.06 Neigh | 0.050632 | 0.050632 | 0.050632 | 0.0 | 8.35 Comm | 0.022004 | 0.022004 | 0.022004 | 0.0 | 3.63 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.13 Other | | 0.05957 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14533 ave 14533 max 14533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14533 Ave neighs/atom = 125.284 Neighbor list builds = 152 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 : 1354651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354651 -389.45139 -389.45139 160.1064 27.841955 38.495 413.98224 -389.45139 0 1354700 -389.45308 -389.45308 -153.1899 -195.8556 -158.64569 -105.06842 -389.45308 0 1354800 -389.45344 -389.45344 -9.2956585 -10.751787 -10.206716 -6.9284727 -389.45344 0 1354900 -389.45344 -389.45344 0.026324601 -0.0045331828 0.017164951 0.066342036 -389.45344 0 1355000 -389.45344 -389.45344 0.013982115 0.011494284 0.017902354 0.012549707 -389.45344 0 1355057 -389.45344 -389.45344 -6.1154445e-06 2.6968688e-07 3.5604825e-06 -2.2176503e-05 -389.45344 0 Loop time of 0.28245 on 1 procs for 406 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.451387133 -389.453441936 -389.453441936 Force two-norm initial, final = 0.505644 5.64647e-07 Force max component initial, final = 0.500202 1.54401e-07 Final line search alpha, max atom move = 0.5 7.72007e-08 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21485 | 0.21485 | 0.21485 | 0.0 | 76.07 Neigh | 0.029028 | 0.029028 | 0.029028 | 0.0 | 10.28 Comm | 0.010499 | 0.010499 | 0.010499 | 0.0 | 3.72 Output | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.02 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.13 Other | | 0.02764 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 84 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 : 1355057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355057 -389.44444 -389.44444 -15.012431 -185.44615 8.2645708 132.14429 -389.44444 0 1355100 -389.4446 -389.4446 -6.9573409 -32.172716 30.77036 -19.469667 -389.4446 0 1355200 -389.44463 -389.44463 -0.09991394 -0.036574791 -0.077887973 -0.18527906 -389.44463 0 1355300 -389.44463 -389.44463 -0.0022849022 -0.0086705252 -0.00062466404 0.0024404827 -389.44463 0 1355365 -389.44463 -389.44463 0.002329206 0.0022272382 0.0032508381 0.0015095417 -389.44463 0 Loop time of 0.181353 on 1 procs for 308 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 = -389.444444089 -389.44462696 -389.44462696 Force two-norm initial, final = 0.276767 5.10943e-06 Force max component initial, final = 0.224181 3.9298e-06 Final line search alpha, max atom move = 1 3.9298e-06 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15014 | 0.15014 | 0.15014 | 0.0 | 82.79 Neigh | 0.0064399 | 0.0064399 | 0.0064399 | 0.0 | 3.55 Comm | 0.0062768 | 0.0062768 | 0.0062768 | 0.0 | 3.46 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.03 Modify | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.12 Other | | 0.01824 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355365 -389.43962 -389.43962 -195.07799 -469.39184 -24.879881 -90.962234 -389.43962 0 1355400 -389.4403 -389.4403 -5.3889911 -11.015637 2.8741887 -8.0255248 -389.4403 0 1355500 -389.44032 -389.44032 0.34250106 0.26782719 2.0247878 -1.2651118 -389.44032 0 1355600 -389.44032 -389.44032 0.077808603 0.017823123 0.11583781 0.099764875 -389.44032 0 1355641 -389.44032 -389.44032 -0.016606527 -0.027430003 -0.010114907 -0.012274672 -389.44032 0 Loop time of 0.170936 on 1 procs for 276 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 = -389.439616672 -389.440320072 -389.440320072 Force two-norm initial, final = 0.581967 5.80897e-05 Force max component initial, final = 0.567442 3.31689e-05 Final line search alpha, max atom move = 1 3.31689e-05 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13702 | 0.13702 | 0.13702 | 0.0 | 80.16 Neigh | 0.010866 | 0.010866 | 0.010866 | 0.0 | 6.36 Comm | 0.0060165 | 0.0060165 | 0.0060165 | 0.0 | 3.52 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.03 Modify | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.13 Other | | 0.01675 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14525 ave 14525 max 14525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14525 Ave neighs/atom = 125.216 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 : 1355641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355641 -389.44427 -389.44427 -238.10434 -492.01873 -34.178377 -188.11592 -389.44427 0 1355700 -389.44532 -389.44532 -0.88001158 -7.4099624 -2.3198526 7.0897803 -389.44532 0 1355800 -389.44534 -389.44534 -0.078391788 0.0098189827 -0.06742129 -0.17757306 -389.44534 0 1355900 -389.44534 -389.44534 -0.17769163 -0.22164668 -0.113335 -0.1980932 -389.44534 0 1356000 -389.44534 -389.44534 0.35889763 -0.051647695 1.7575187 -0.62917813 -389.44534 0 1356100 -389.44534 -389.44534 -0.037647183 -0.037210097 -0.034864369 -0.040867083 -389.44534 0 1356200 -389.44534 -389.44534 -0.00045285386 -0.0010379067 -0.0021354777 0.0018148228 -389.44534 0 1356235 -389.44534 -389.44534 0.0057163493 0.0058136869 0.0050655114 0.0062698497 -389.44534 0 Loop time of 0.336916 on 1 procs for 594 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 = -389.444270004 -389.445341084 -389.445341084 Force two-norm initial, final = 0.642195 1.25408e-05 Force max component initial, final = 0.594605 7.57478e-06 Final line search alpha, max atom move = 1 7.57478e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28118 | 0.28118 | 0.28118 | 0.0 | 83.46 Neigh | 0.010292 | 0.010292 | 0.010292 | 0.0 | 3.05 Comm | 0.011348 | 0.011348 | 0.011348 | 0.0 | 3.37 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.14 Other | | 0.03354 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14525 ave 14525 max 14525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14525 Ave neighs/atom = 125.216 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 : 1356235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356235 -389.4551 -389.4551 -171.76929 -321.25642 -16.156548 -177.8949 -389.4551 0 1356300 -389.45577 -389.45577 0.14695936 2.2226271 -2.0701838 0.28843472 -389.45577 0 1356400 -389.45579 -389.45579 -1.1371244 -1.700721 -0.90251096 -0.80814129 -389.45579 0 1356500 -389.45579 -389.45579 -0.4873401 0.17468294 -0.64707138 -0.98963187 -389.45579 0 1356600 -389.45579 -389.45579 0.48435412 0.29157118 0.38378658 0.77770461 -389.45579 0 1356700 -389.45579 -389.45579 0.1005977 0.25662463 0.045431783 -0.00026330501 -389.45579 0 1356800 -389.45579 -389.45579 -0.0012578 0.0083746728 0.032651 -0.044799073 -389.45579 0 1356900 -389.45579 -389.45579 0.023020661 -0.0040334431 0.031542835 0.04155259 -389.45579 0 1357000 -389.45579 -389.45579 0.0046575709 0.028334532 0.0083714762 -0.022733295 -389.45579 0 1357047 -389.45579 -389.45579 -1.2744096e-05 -5.5914999e-05 1.7977412e-05 -2.9470107e-07 -389.45579 0 Loop time of 0.493001 on 1 procs for 812 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 = -389.455099 -389.455790418 -389.455790418 Force two-norm initial, final = 0.448187 3.50644e-07 Force max component initial, final = 0.388094 7.18356e-08 Final line search alpha, max atom move = 1 7.18356e-08 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41261 | 0.41261 | 0.41261 | 0.0 | 83.69 Neigh | 0.010673 | 0.010673 | 0.010673 | 0.0 | 2.16 Comm | 0.016834 | 0.016834 | 0.016834 | 0.0 | 3.41 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.03 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.14 Other | | 0.05208 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14541 Ave neighs/atom = 125.353 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 : 1357047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357047 -389.46548 -389.46548 -97.282002 -173.66212 7.2765667 -125.46046 -389.46548 0 1357100 -389.46578 -389.46578 -0.38164033 -3.662402 1.4559918 1.0614892 -389.46578 0 1357200 -389.46579 -389.46579 0.014789577 -0.0097415462 0.10132888 -0.047218607 -389.46579 0 1357300 -389.46579 -389.46579 -0.017870687 -0.0016839971 -0.048470673 -0.0034573891 -389.46579 0 1357400 -389.46579 -389.46579 0.013334887 0.0058858717 0.016524821 0.017593969 -389.46579 0 1357500 -389.46579 -389.46579 0.0058737885 0.0049766288 0.0066402633 0.0060044735 -389.46579 0 1357600 -389.46579 -389.46579 -0.00014298443 -0.001041403 0.00046269703 0.00014975263 -389.46579 0 1357698 -389.46579 -389.46579 0.0003181341 8.1432332e-05 0.00052963282 0.00034333715 -389.46579 0 Loop time of 0.392643 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 = -389.465483906 -389.465790631 -389.465790631 Force two-norm initial, final = 0.262104 1.0873e-06 Force max component initial, final = 0.209738 6.39476e-07 Final line search alpha, max atom move = 1 6.39476e-07 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32704 | 0.32704 | 0.32704 | 0.0 | 83.29 Neigh | 0.010738 | 0.010738 | 0.010738 | 0.0 | 2.73 Comm | 0.013476 | 0.013476 | 0.013476 | 0.0 | 3.43 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.14 Other | | 0.04073 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14549 ave 14549 max 14549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14549 Ave neighs/atom = 125.422 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 : 1357698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357698 -389.47109 -389.47109 -31.364362 -72.612763 32.884634 -54.364957 -389.47109 0 1357700 -389.4711 -389.4711 -7.5444141 -6.2837778 -10.927739 -5.4217255 -389.4711 0 1357800 -389.47115 -389.47115 1.0687883 1.0598029 0.55533681 1.5912252 -389.47115 0 1357900 -389.47115 -389.47115 0.0071726132 -0.17832831 0.034568355 0.1652778 -389.47115 0 1358000 -389.47115 -389.47115 -0.0019183923 -0.0035475118 -0.0014401361 -0.00076752913 -389.47115 0 1358087 -389.47115 -389.47115 7.511931e-06 9.209169e-06 4.4668847e-06 8.8597392e-06 -389.47115 0 Loop time of 0.258865 on 1 procs for 389 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 = -389.471088085 -389.471147846 -389.471147846 Force two-norm initial, final = 0.117866 1.88394e-08 Force max component initial, final = 0.0876839 1.11209e-08 Final line search alpha, max atom move = 1 1.11209e-08 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21172 | 0.21172 | 0.21172 | 0.0 | 81.79 Neigh | 0.010731 | 0.010731 | 0.010731 | 0.0 | 4.15 Comm | 0.0088725 | 0.0088725 | 0.0088725 | 0.0 | 3.43 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.13 Other | | 0.02713 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14557 ave 14557 max 14557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14557 Ave neighs/atom = 125.491 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 : 1358087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358087 -389.46945 -389.46945 30.883686 1.1288414 63.315437 28.206778 -389.46945 0 1358100 -389.46946 -389.46946 2.4125773 3.2365212 1.6521852 2.3490253 -389.46946 0 1358200 -389.46946 -389.46946 0.4554731 0.6969965 0.2249576 0.44446521 -389.46946 0 1358300 -389.46946 -389.46946 0.42421126 -0.20986475 1.0783027 0.40419586 -389.46946 0 1358400 -389.46946 -389.46946 0.25288434 -0.011082303 0.52668033 0.24305499 -389.46946 0 1358500 -389.46946 -389.46946 -0.00026829292 -8.5042242e-05 -0.00094143676 0.00022160026 -389.46946 0 1358600 -389.46946 -389.46946 -4.0011683e-05 -3.3209074e-05 -6.2887061e-05 -2.3938915e-05 -389.46946 0 1358621 -389.46946 -389.46946 1.1985153e-06 -9.6300966e-06 1.1180336e-05 2.0453067e-06 -389.46946 0 Loop time of 0.310996 on 1 procs for 534 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 = -389.469445287 -389.469462036 -389.469462036 Force two-norm initial, final = 0.084205 3.62393e-08 Force max component initial, final = 0.076453 1.34998e-08 Final line search alpha, max atom move = 1 1.34998e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26737 | 0.26737 | 0.26737 | 0.0 | 85.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010167 | 0.010167 | 0.010167 | 0.0 | 3.27 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.03 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.14 Other | | 0.03295 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14549 ave 14549 max 14549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14549 Ave neighs/atom = 125.422 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 : 1358621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358621 -389.45986 -389.45986 96.568526 66.674879 102.20252 120.82818 -389.45986 0 1358700 -389.46013 -389.46013 3.1376239 4.9080675 2.559834 1.9449701 -389.46013 0 1358800 -389.46014 -389.46014 -0.25451771 -0.28188723 -0.32374018 -0.15792572 -389.46014 0 1358900 -389.46014 -389.46014 -0.16865567 -0.17557822 -0.17532609 -0.1550627 -389.46014 0 1359000 -389.46014 -389.46014 0.4597259 0.45323387 0.42354366 0.50240016 -389.46014 0 1359100 -389.46014 -389.46014 0.0098428889 0.0098604368 0.010231505 0.0094367245 -389.46014 0 1359111 -389.46014 -389.46014 -0.0020437946 0.030669076 0.00097627809 -0.037776738 -389.46014 0 Loop time of 0.319346 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 = -389.459860554 -389.460135144 -389.460135144 Force two-norm initial, final = 0.211211 6.00873e-05 Force max component initial, final = 0.145906 4.56196e-05 Final line search alpha, max atom move = 1 4.56196e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26108 | 0.26108 | 0.26108 | 0.0 | 81.75 Neigh | 0.013444 | 0.013444 | 0.013444 | 0.0 | 4.21 Comm | 0.011131 | 0.011131 | 0.011131 | 0.0 | 3.49 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.13 Other | | 0.0332 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14541 Ave neighs/atom = 125.353 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 : 1359111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359111 -389.44385 -389.44385 157.96601 133.31736 150.40767 190.17302 -389.44385 0 1359200 -389.44469 -389.44469 5.8269856 17.26999 -5.875304 6.0862712 -389.44469 0 1359300 -389.44469 -389.44469 0.58801518 0.47984918 0.80910209 0.47509426 -389.44469 0 1359400 -389.44469 -389.44469 0.28996731 0.45019988 -0.0092731839 0.42897524 -389.44469 0 1359500 -389.44469 -389.44469 0.013977973 0.022372774 0.106294 -0.086732854 -389.44469 0 1359600 -389.44469 -389.44469 -0.52388774 -0.56513547 -0.54802632 -0.45850144 -389.44469 0 1359700 -389.44469 -389.44469 -0.0013693557 -0.0015249007 0.017006049 -0.019589215 -389.44469 0 1359800 -389.44469 -389.44469 0.025064102 0.054442117 0.0075877925 0.013162398 -389.44469 0 1359900 -389.44469 -389.44469 -5.5272164e-05 -4.139803e-05 -3.8122222e-05 -8.629624e-05 -389.44469 0 1360000 -389.44469 -389.44469 -3.3260759e-08 1.5337703e-07 -2.9084809e-08 -2.240745e-07 -389.44469 0 1360006 -389.44469 -389.44469 -2.2013024e-07 -2.3884755e-08 -3.2283933e-07 -3.1366665e-07 -389.44469 0 Loop time of 0.54573 on 1 procs for 895 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 = -389.443852513 -389.444692775 -389.444692775 Force two-norm initial, final = 0.341643 5.48539e-10 Force max component initial, final = 0.229677 3.89974e-10 Final line search alpha, max atom move = 1 3.89974e-10 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45579 | 0.45579 | 0.45579 | 0.0 | 83.52 Neigh | 0.014649 | 0.014649 | 0.014649 | 0.0 | 2.68 Comm | 0.018395 | 0.018395 | 0.018395 | 0.0 | 3.37 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.03 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.13 Other | | 0.05602 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14525 ave 14525 max 14525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14525 Ave neighs/atom = 125.216 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 : 1360006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360006 -389.42526 -389.42526 211.86154 206.21732 203.39779 225.9695 -389.42526 0 1360100 -389.42683 -389.42683 -0.29011293 -1.0025389 -0.17132947 0.30352958 -389.42683 0 1360200 -389.42684 -389.42684 0.038107225 -0.99901805 0.25182976 0.86150997 -389.42684 0 1360300 -389.42684 -389.42684 -0.0056305262 -0.006047063 -0.0021739186 -0.008670597 -389.42684 0 1360400 -389.42684 -389.42684 0.0014626299 0.0015072388 0.0016799586 0.0012006922 -389.42684 0 1360413 -389.42684 -389.42684 -0.00673822 -0.0050430654 -0.0077517517 -0.0074198428 -389.42684 0 Loop time of 0.244032 on 1 procs for 407 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.425259185 -389.426835761 -389.426835761 Force two-norm initial, final = 0.454523 1.43429e-05 Force max component initial, final = 0.272982 9.36711e-06 Final line search alpha, max atom move = 1 9.36711e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19777 | 0.19777 | 0.19777 | 0.0 | 81.04 Neigh | 0.013512 | 0.013512 | 0.013512 | 0.0 | 5.54 Comm | 0.0085702 | 0.0085702 | 0.0085702 | 0.0 | 3.51 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.02 Modify | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.11 Other | | 0.02385 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 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 : 1360413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360413 -389.4086 -389.4086 240.11255 248.69322 230.28756 241.35686 -389.4086 0 1360500 -389.41069 -389.41069 -1.1264025 -0.34489727 -2.3626671 -0.67164305 -389.41069 0 1360600 -389.41072 -389.41072 -0.035882617 -0.12618409 0.24938949 -0.23085324 -389.41072 0 1360700 -389.41072 -389.41072 0.66574609 1.8675542 0.042127098 0.087556923 -389.41072 0 1360800 -389.41072 -389.41072 -0.036970944 -0.02246988 -0.056546389 -0.031896563 -389.41072 0 1360900 -389.41072 -389.41072 0.010051275 0.0086061424 -0.00158961 0.023137292 -389.41072 0 1361000 -389.41072 -389.41072 -0.022741116 -0.019257177 -0.037470208 -0.011495962 -389.41072 0 1361100 -389.41072 -389.41072 0.00017431575 0.0014710161 0.00079514718 -0.001743216 -389.41072 0 1361176 -389.41072 -389.41072 0.00019074462 0.0017991221 -0.0011695708 -5.7317503e-05 -389.41072 0 Loop time of 0.463364 on 1 procs for 763 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 = -389.408604109 -389.410718812 -389.410718812 Force two-norm initial, final = 0.515744 2.64072e-06 Force max component initial, final = 0.300551 2.17508e-06 Final line search alpha, max atom move = 1 2.17508e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3826 | 0.3826 | 0.3826 | 0.0 | 82.57 Neigh | 0.01897 | 0.01897 | 0.01897 | 0.0 | 4.09 Comm | 0.015641 | 0.015641 | 0.015641 | 0.0 | 3.38 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.13 Other | | 0.04544 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 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 : 1361176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361176 -389.3951 -389.3951 205.42083 199.43725 198.53871 218.28654 -389.3951 0 1361200 -389.39689 -389.39689 91.991412 91.02895 95.65925 89.286037 -389.39689 0 1361300 -389.39706 -389.39706 5.1285902 3.1790098 7.2378808 4.96888 -389.39706 0 1361400 -389.39707 -389.39707 -0.00041546983 0.025470654 -0.055316675 0.028599612 -389.39707 0 1361500 -389.39707 -389.39707 -0.015598616 -0.033480137 -0.012002706 -0.0013130055 -389.39707 0 1361600 -389.39707 -389.39707 0.0038008233 0.003362355 0.0043236442 0.0037164706 -389.39707 0 1361642 -389.39707 -389.39707 -2.2171567e-06 -9.6429049e-06 -1.6152335e-05 1.914377e-05 -389.39707 0 Loop time of 0.285237 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 = -389.39510139 -389.397066412 -389.397066412 Force two-norm initial, final = 0.44497 3.9325e-08 Force max component initial, final = 0.263926 2.31499e-08 Final line search alpha, max atom move = 1 2.31499e-08 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23008 | 0.23008 | 0.23008 | 0.0 | 80.66 Neigh | 0.016307 | 0.016307 | 0.016307 | 0.0 | 5.72 Comm | 0.0099902 | 0.0099902 | 0.0099902 | 0.0 | 3.50 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.03 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.14 Other | | 0.02839 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14508 ave 14508 max 14508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14508 Ave neighs/atom = 125.069 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361642 -389.38374 -389.38374 198.16214 186.55522 198.57356 209.35764 -389.38374 0 1361700 -389.38562 -389.38562 3.2133076 3.9930917 2.4039819 3.2428492 -389.38562 0 1361800 -389.38566 -389.38566 2.9911975 3.9001399 9.1189322 -4.0454796 -389.38566 0 1361900 -389.38567 -389.38567 -0.64719222 0.60844668 0.29850106 -2.8485244 -389.38567 0 1362000 -389.38567 -389.38567 0.04958879 0.10420951 0.075500757 -0.030943895 -389.38567 0 1362095 -389.38567 -389.38567 -0.0017951359 -0.0084996854 0.00139435 0.0017199278 -389.38567 0 Loop time of 0.271638 on 1 procs for 453 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.38373756 -389.385667119 -389.385667119 Force two-norm initial, final = 0.430399 2.20115e-05 Force max component initial, final = 0.253239 1.02854e-05 Final line search alpha, max atom move = 1 1.02854e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21977 | 0.21977 | 0.21977 | 0.0 | 80.90 Neigh | 0.014756 | 0.014756 | 0.014756 | 0.0 | 5.43 Comm | 0.0094655 | 0.0094655 | 0.0094655 | 0.0 | 3.48 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.12 Other | | 0.02725 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14508 ave 14508 max 14508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14508 Ave neighs/atom = 125.069 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 : 1362095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362095 -389.3733 -389.3733 122.30377 64.64979 150.22576 152.03575 -389.3733 0 1362100 -389.37415 -389.37415 8.3260128 -59.286055 45.594139 38.669954 -389.37415 0 1362200 -389.37453 -389.37453 -0.9699447 -0.85858099 -4.625348 2.5740949 -389.37453 0 1362300 -389.37455 -389.37455 0.00055270775 -0.0034928757 -0.0063657283 0.011516727 -389.37455 0 1362400 -389.37455 -389.37455 0.094746296 0.091810123 0.10542035 0.08700842 -389.37455 0 1362500 -389.37455 -389.37455 -0.081578707 -0.11227515 -0.077030439 -0.055430532 -389.37455 0 1362594 -389.37455 -389.37455 -0.00057383512 -0.0033910458 -0.014931745 0.016601286 -389.37455 0 Loop time of 0.309358 on 1 procs for 499 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 = -389.3732993 -389.374545383 -389.374545383 Force two-norm initial, final = 0.285803 4.10224e-05 Force max component initial, final = 0.183981 2.009e-05 Final line search alpha, max atom move = 1 2.009e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24093 | 0.24093 | 0.24093 | 0.0 | 77.88 Neigh | 0.027592 | 0.027592 | 0.027592 | 0.0 | 8.92 Comm | 0.011225 | 0.011225 | 0.011225 | 0.0 | 3.63 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.12 Other | | 0.02915 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 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 : 1362594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362594 -389.36001 -389.36001 94.695194 32.510053 128.60813 122.9674 -389.36001 0 1362600 -389.36071 -389.36071 14.371725 16.65347 14.048293 12.413411 -389.36071 0 1362700 -389.361 -389.361 -3.9094076 -3.2858595 -2.4255426 -6.0168208 -389.361 0 1362800 -389.36102 -389.36102 2.680253 -2.4230299 5.8003131 4.6634757 -389.36102 0 1362900 -389.36102 -389.36102 1.0216125 1.7068728 0.10697374 1.2509908 -389.36102 0 1363000 -389.36102 -389.36102 -0.23879782 -0.36640713 -0.11607572 -0.23391061 -389.36102 0 1363100 -389.36102 -389.36102 -0.0016308001 0.0049467071 -0.0056680009 -0.0041711063 -389.36102 0 1363124 -389.36102 -389.36102 -0.0039270406 0.015017568 -0.012142953 -0.014655736 -389.36102 0 Loop time of 0.326904 on 1 procs for 530 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 = -389.360012794 -389.361019522 -389.361019522 Force two-norm initial, final = 0.234859 2.9618e-05 Force max component initial, final = 0.155677 1.81851e-05 Final line search alpha, max atom move = 1 1.81851e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25511 | 0.25511 | 0.25511 | 0.0 | 78.04 Neigh | 0.028048 | 0.028048 | 0.028048 | 0.0 | 8.58 Comm | 0.011873 | 0.011873 | 0.011873 | 0.0 | 3.63 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.13 Other | | 0.03139 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14468 ave 14468 max 14468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14468 Ave neighs/atom = 124.724 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 : 1363124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363124 -389.3449 -389.3449 86.98872 51.851728 102.79508 106.31935 -389.3449 0 1363200 -389.34575 -389.34575 -0.60728221 -2.7529521 -0.97608351 1.907189 -389.34575 0 1363300 -389.34577 -389.34577 -0.25464772 0.063915321 -0.76059991 -0.067258559 -389.34577 0 1363400 -389.34577 -389.34577 0.39124798 0.12348563 0.56750198 0.48275634 -389.34577 0 1363500 -389.34577 -389.34577 -0.094785571 -0.16975058 -0.27633023 0.1617241 -389.34577 0 1363600 -389.34577 -389.34577 -0.00070422342 -0.00097890204 0.0018039028 -0.002937671 -389.34577 0 1363700 -389.34577 -389.34577 0.00047344051 0.00028790132 0.0006315938 0.00050082642 -389.34577 0 1363719 -389.34577 -389.34577 -0.00013956428 -0.00038720956 4.1030012e-05 -7.2513282e-05 -389.34577 0 Loop time of 0.351478 on 1 procs for 595 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.344899325 -389.345768596 -389.345768596 Force two-norm initial, final = 0.205623 5.75235e-07 Force max component initial, final = 0.12873 4.68979e-07 Final line search alpha, max atom move = 1 4.68979e-07 Iterations, force evaluations = 595 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28341 | 0.28341 | 0.28341 | 0.0 | 80.63 Neigh | 0.0207 | 0.0207 | 0.0207 | 0.0 | 5.89 Comm | 0.012441 | 0.012441 | 0.012441 | 0.0 | 3.54 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.03 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.13 Other | | 0.03437 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14468 ave 14468 max 14468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14468 Ave neighs/atom = 124.724 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 : 1363719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363719 -389.3291 -389.3291 86.441702 88.322896 72.777595 98.224615 -389.3291 0 1363800 -389.32984 -389.32984 15.0779 16.8529 11.017667 17.363134 -389.32984 0 1363900 -389.32989 -389.32989 -0.099531261 -0.1829341 0.051133767 -0.16679345 -389.32989 0 1364000 -389.32989 -389.32989 -0.045338448 -0.035085656 -0.067055406 -0.033874283 -389.32989 0 1364100 -389.32989 -389.32989 0.072371741 0.053263833 0.094569416 0.069281975 -389.32989 0 1364200 -389.32989 -389.32989 1.5899985e-05 4.02348e-05 -0.00020156175 0.00020902691 -389.32989 0 1364219 -389.32989 -389.32989 -0.00034070247 -0.00036378819 -0.00029175807 -0.00036656116 -389.32989 0 Loop time of 0.309884 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 = -389.32909718 -389.329891828 -389.329891828 Force two-norm initial, final = 0.196731 7.46655e-07 Force max component initial, final = 0.118959 4.43919e-07 Final line search alpha, max atom move = 1 4.43919e-07 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25167 | 0.25167 | 0.25167 | 0.0 | 81.21 Neigh | 0.015962 | 0.015962 | 0.015962 | 0.0 | 5.15 Comm | 0.010831 | 0.010831 | 0.010831 | 0.0 | 3.50 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.13 Other | | 0.03092 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 Neighbor list builds = 52 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 : 1364219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364219 -389.31457 -389.31457 121.83285 162.35478 78.285026 124.85875 -389.31457 0 1364300 -389.31557 -389.31557 -1.5950393 3.6704185 1.4437018 -9.8992384 -389.31557 0 1364400 -389.31564 -389.31564 -0.42674789 -0.91552398 1.2203346 -1.5850543 -389.31564 0 1364500 -389.31564 -389.31564 -0.31129648 -0.069473391 -0.40428623 -0.46012983 -389.31564 0 1364600 -389.31564 -389.31564 -0.1561092 -0.17982939 -0.18193984 -0.10655838 -389.31564 0 1364700 -389.31564 -389.31564 0.0057530985 0.0096931043 0.012445872 -0.0048796803 -389.31564 0 1364800 -389.31564 -389.31564 0.038810039 0.06620179 -0.016058166 0.066286491 -389.31564 0 1364900 -389.31564 -389.31564 0.041647259 0.044216582 0.039602483 0.041122712 -389.31564 0 1365000 -389.31564 -389.31564 -0.00060510818 -0.001174448 -0.00034412062 -0.0002967559 -389.31564 0 1365009 -389.31564 -389.31564 -0.022385822 -0.00051370942 -0.023661583 -0.042982174 -389.31564 0 Loop time of 0.498335 on 1 procs for 790 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 = -389.314571378 -389.315642015 -389.315642015 Force two-norm initial, final = 0.275436 5.95558e-05 Force max component initial, final = 0.196682 5.20653e-05 Final line search alpha, max atom move = 1 5.20653e-05 Iterations, force evaluations = 790 1579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40791 | 0.40791 | 0.40791 | 0.0 | 81.85 Neigh | 0.020825 | 0.020825 | 0.020825 | 0.0 | 4.18 Comm | 0.017349 | 0.017349 | 0.017349 | 0.0 | 3.48 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.13 Other | | 0.05147 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 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 : 1365009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365009 -389.30546 -389.30546 194.59465 281.51985 99.664129 202.59996 -389.30546 0 1365100 -389.30759 -389.30759 -27.450706 49.731689 -90.123548 -41.960258 -389.30759 0 1365200 -389.30772 -389.30772 -4.7837083 -11.210833 5.3204471 -8.4607389 -389.30772 0 1365300 -389.30773 -389.30773 -0.01343941 -0.14609881 0.02152783 0.084252754 -389.30773 0 1365400 -389.30773 -389.30773 0.05237731 0.051128314 0.059361706 0.046641909 -389.30773 0 1365500 -389.30773 -389.30773 0.000275669 0.00038908798 1.5902435e-05 0.0004220166 -389.30773 0 1365525 -389.30773 -389.30773 -8.1881612e-06 -9.0884207e-06 -6.5882503e-06 -8.8878124e-06 -389.30773 0 Loop time of 0.32206 on 1 procs for 516 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 = -389.305456039 -389.30772574 -389.30772574 Force two-norm initial, final = 0.444287 2.34644e-08 Force max component initial, final = 0.341189 1.10226e-08 Final line search alpha, max atom move = 1 1.10226e-08 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25612 | 0.25612 | 0.25612 | 0.0 | 79.53 Neigh | 0.022064 | 0.022064 | 0.022064 | 0.0 | 6.85 Comm | 0.011551 | 0.011551 | 0.011551 | 0.0 | 3.59 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.03 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.12 Other | | 0.03183 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14382 Ave neighs/atom = 123.983 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 : 1365525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365525 -389.30838 -389.30838 257.01649 345.48745 109.97904 315.58297 -389.30838 0 1365600 -389.31117 -389.31117 21.679102 22.424533 22.857702 19.755071 -389.31117 0 1365700 -389.31186 -389.31186 1.1911226 1.1016169 1.234702 1.2370488 -389.31186 0 1365800 -389.31186 -389.31186 0.40509034 0.35868155 0.49514749 0.36144199 -389.31186 0 1365900 -389.31186 -389.31186 0.2020272 0.14759358 0.31366622 0.1448218 -389.31186 0 1365995 -389.31186 -389.31186 -0.00056028981 -0.00078055612 -3.0780585e-05 -0.00086953274 -389.31186 0 Loop time of 0.339826 on 1 procs for 470 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.308379706 -389.311864359 -389.311864359 Force two-norm initial, final = 0.588252 6.68856e-06 Force max component initial, final = 0.419045 1.40149e-06 Final line search alpha, max atom move = 1 1.40149e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24358 | 0.24358 | 0.24358 | 0.0 | 71.68 Neigh | 0.050713 | 0.050713 | 0.050713 | 0.0 | 14.92 Comm | 0.013416 | 0.013416 | 0.013416 | 0.0 | 3.95 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.02 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.12 Other | | 0.03165 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 149 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 : 1365995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365995 -389.31991 -389.31991 117.09912 81.551144 61.642208 208.10402 -389.31991 0 1366000 -389.32009 -389.32009 194.45867 134.55801 108.41802 340.39997 -389.32009 0 1366100 -389.3205 -389.3205 -5.370455 -4.517182 -3.7946149 -7.799568 -389.3205 0 1366200 -389.32051 -389.32051 0.26175019 2.0191464 -0.76114785 -0.47274798 -389.32051 0 1366267 -389.32051 -389.32051 -0.0544196 -0.052387802 -0.058898427 -0.051972571 -389.32051 0 Loop time of 0.200118 on 1 procs for 272 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.319909518 -389.320511307 -389.320511307 Force two-norm initial, final = 0.283656 0.000137108 Force max component initial, final = 0.252635 7.15275e-05 Final line search alpha, max atom move = 1 7.15275e-05 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14044 | 0.14044 | 0.14044 | 0.0 | 70.18 Neigh | 0.03352 | 0.03352 | 0.03352 | 0.0 | 16.75 Comm | 0.0079761 | 0.0079761 | 0.0079761 | 0.0 | 3.99 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.12 Other | | 0.0179 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 92 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 : 1366267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366267 -389.32519 -389.32519 21.648334 14.618949 7.1356597 43.190395 -389.32519 0 1366300 -389.32521 -389.32521 2.5592991 10.116485 4.5353107 -6.9738984 -389.32521 0 1366400 -389.32521 -389.32521 0.0355066 -0.22150748 0.19649344 0.13153384 -389.32521 0 1366500 -389.32521 -389.32521 0.023666668 -0.050823664 0.064848169 0.0569755 -389.32521 0 1366600 -389.32521 -389.32521 0.017040564 0.0074440142 0.024801697 0.018875979 -389.32521 0 1366700 -389.32521 -389.32521 0.0016353723 0.0023322231 0.0015717483 0.0010021454 -389.32521 0 1366800 -389.32521 -389.32521 3.7780251e-05 0.00020587403 0.00012099824 -0.00021353151 -389.32521 0 1366900 -389.32521 -389.32521 0.0012698342 0.0011326501 0.0014424492 0.0012344033 -389.32521 0 1366943 -389.32521 -389.32521 -9.9925467e-05 -0.00069747353 0.0013202833 -0.00092258619 -389.32521 0 Loop time of 0.397542 on 1 procs for 676 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 = -389.325193277 -389.325213678 -389.325213678 Force two-norm initial, final = 0.0565351 2.14684e-06 Force max component initial, final = 0.0524465 1.60333e-06 Final line search alpha, max atom move = 1 1.60333e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33618 | 0.33618 | 0.33618 | 0.0 | 84.57 Neigh | 0.0055139 | 0.0055139 | 0.0055139 | 0.0 | 1.39 Comm | 0.013267 | 0.013267 | 0.013267 | 0.0 | 3.34 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.03 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.14 Other | | 0.0419 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 1366943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366943 -389.32445 -389.32445 -22.683494 -0.58840668 -5.5786512 -61.883426 -389.32445 0 1367000 -389.32448 -389.32448 1.3791697 0.17173441 3.0524183 0.91335635 -389.32448 0 1367100 -389.32448 -389.32448 -0.17607201 0.12024276 -0.32258363 -0.32587516 -389.32448 0 1367200 -389.32448 -389.32448 -0.064127888 -0.062162282 -0.063982732 -0.066238651 -389.32448 0 1367300 -389.32448 -389.32448 -0.025411247 -0.0011912981 -0.036493367 -0.038549078 -389.32448 0 1367371 -389.32448 -389.32448 9.3424301e-05 0.0010356246 -0.00028879065 -0.00046656101 -389.32448 0 Loop time of 0.245015 on 1 procs for 428 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 = -389.324446952 -389.324478841 -389.324478841 Force two-norm initial, final = 0.0758247 1.51608e-06 Force max component initial, final = 0.0751488 1.25752e-06 Final line search alpha, max atom move = 1 1.25752e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2029 | 0.2029 | 0.2029 | 0.0 | 82.81 Neigh | 0.0079844 | 0.0079844 | 0.0079844 | 0.0 | 3.26 Comm | 0.0084679 | 0.0084679 | 0.0084679 | 0.0 | 3.46 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.13 Other | | 0.02528 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 1367371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367371 -389.31816 -389.31816 -57.294794 -16.35097 -31.337784 -124.19563 -389.31816 0 1367400 -389.31828 -389.31828 2.1767603 -4.4101268 -44.797137 55.737545 -389.31828 0 1367500 -389.31833 -389.31833 -4.6081441 -5.3844567 -6.5106851 -1.9292904 -389.31833 0 1367600 -389.31833 -389.31833 0.024920956 0.026144314 0.084209437 -0.035590883 -389.31833 0 1367655 -389.31833 -389.31833 -0.023151886 0.011048123 -0.025337704 -0.055166078 -389.31833 0 Loop time of 0.188953 on 1 procs for 284 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 = -389.318157671 -389.31832773 -389.31832773 Force two-norm initial, final = 0.157857 7.62611e-05 Force max component initial, final = 0.150811 6.69951e-05 Final line search alpha, max atom move = 1 6.69951e-05 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14046 | 0.14046 | 0.14046 | 0.0 | 74.33 Neigh | 0.02265 | 0.02265 | 0.02265 | 0.0 | 11.99 Comm | 0.0074365 | 0.0074365 | 0.0074365 | 0.0 | 3.94 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.03 Modify | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.14 Other | | 0.0181 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 1367655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367655 -389.30828 -389.30828 -152.90325 -147.057 -87.485032 -224.16773 -389.30828 0 1367700 -389.30909 -389.30909 -4.8863934 -5.6351504 -2.1814137 -6.842616 -389.30909 0 1367800 -389.30923 -389.30923 -2.677217 -0.2435941 -3.395264 -4.3927929 -389.30923 0 1367900 -389.30924 -389.30924 -0.38424884 -0.39175664 -0.2671977 -0.49379219 -389.30924 0 1368000 -389.30924 -389.30924 -0.30960326 -0.1568331 -0.39336243 -0.37861424 -389.30924 0 1368100 -389.30924 -389.30924 -0.026853042 0.044656014 0.00068995198 -0.12590509 -389.30924 0 1368200 -389.30924 -389.30924 -0.033867572 -0.052410968 0.0039546705 -0.053146419 -389.30924 0 1368300 -389.30924 -389.30924 -0.0072472706 -0.01293774 -0.00090767005 -0.0078964017 -389.30924 0 1368346 -389.30924 -389.30924 -0.017874221 -0.028237136 -0.0096072434 -0.015778283 -389.30924 0 Loop time of 0.406126 on 1 procs for 691 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 = -389.308278049 -389.309236402 -389.309236402 Force two-norm initial, final = 0.345197 4.12786e-05 Force max component initial, final = 0.272172 3.42684e-05 Final line search alpha, max atom move = 1 3.42684e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32963 | 0.32963 | 0.32963 | 0.0 | 81.17 Neigh | 0.020346 | 0.020346 | 0.020346 | 0.0 | 5.01 Comm | 0.014189 | 0.014189 | 0.014189 | 0.0 | 3.49 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.03 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.13 Other | | 0.04133 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 1368346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368346 -389.30373 -389.30373 -281.26804 -350.2296 -126.13388 -367.44065 -389.30373 0 1368400 -389.30753 -389.30753 10.481954 -2.056439 9.2925601 24.209741 -389.30753 0 1368500 -389.30826 -389.30826 -19.02685 -23.329721 -19.358618 -14.39221 -389.30826 0 1368600 -389.30843 -389.30843 -0.50965201 -1.9925667 4.2759348 -3.8123241 -389.30843 0 1368700 -389.30843 -389.30843 -0.20726571 -0.17783811 -0.22376252 -0.22019648 -389.30843 0 1368800 -389.30843 -389.30843 -0.080609284 0.0090594683 -0.20101928 -0.049868038 -389.30843 0 1368900 -389.30843 -389.30843 -0.011196789 -0.032156477 -0.041948492 0.040514601 -389.30843 0 1369000 -389.30843 -389.30843 -0.069612685 -0.065487049 -0.074334865 -0.069016143 -389.30843 0 1369100 -389.30843 -389.30843 0.0052888312 0.010900626 0.020464011 -0.015498144 -389.30843 0 1369153 -389.30843 -389.30843 -5.8944328e-05 -0.0024859239 -0.00120342 0.003512511 -389.30843 0 Loop time of 0.519174 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 = -389.303725846 -389.308427338 -389.308427338 Force two-norm initial, final = 0.640021 5.47174e-06 Force max component initial, final = 0.445933 4.26516e-06 Final line search alpha, max atom move = 1 4.26516e-06 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39084 | 0.39084 | 0.39084 | 0.0 | 75.28 Neigh | 0.058953 | 0.058953 | 0.058953 | 0.0 | 11.36 Comm | 0.019643 | 0.019643 | 0.019643 | 0.0 | 3.78 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.12 Other | | 0.04901 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14409 ave 14409 max 14409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14409 Ave neighs/atom = 124.216 Neighbor list builds = 187 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369153 -389.3159 -389.3159 -253.59226 -253.94356 -122.11037 -384.72285 -389.3159 0 1369200 -389.31874 -389.31874 17.740919 16.438866 25.989785 10.794107 -389.31874 0 1369300 -389.31966 -389.31966 2.4754843 3.2259458 1.442718 2.7577891 -389.31966 0 1369400 -389.31966 -389.31966 0.048322799 -0.080710657 0.61996797 -0.39428892 -389.31966 0 1369500 -389.31966 -389.31966 0.21112899 0.13210521 0.29279091 0.20849086 -389.31966 0 1369600 -389.31966 -389.31966 0.40569605 0.45571828 0.48579267 0.2755772 -389.31966 0 1369662 -389.31966 -389.31966 0.0039976591 0.016105612 -0.0056807701 0.001568136 -389.31966 0 Loop time of 0.338493 on 1 procs for 509 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 = -389.315898848 -389.319663416 -389.319663416 Force two-norm initial, final = 0.585112 3.65199e-05 Force max component initial, final = 0.466358 1.95044e-05 Final line search alpha, max atom move = 1 1.95044e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25851 | 0.25851 | 0.25851 | 0.0 | 76.37 Neigh | 0.033818 | 0.033818 | 0.033818 | 0.0 | 9.99 Comm | 0.012762 | 0.012762 | 0.012762 | 0.0 | 3.77 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.13 Other | | 0.03287 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14438 Ave neighs/atom = 124.466 Neighbor list builds = 110 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 : 1369662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369662 -389.33317 -389.33317 -189.0417 -140.59639 -98.927144 -327.60157 -389.33317 0 1369700 -389.33495 -389.33495 -1.3785279 -4.2608653 -8.7746793 8.899961 -389.33495 0 1369800 -389.33529 -389.33529 -0.4581197 2.4225403 0.25027723 -4.0471767 -389.33529 0 1369900 -389.33529 -389.33529 0.18546714 -0.045171577 0.098103701 0.50346929 -389.33529 0 1370000 -389.33529 -389.33529 -0.26201852 -0.26313694 -0.33983766 -0.18308098 -389.33529 0 1370100 -389.33529 -389.33529 -0.09480134 -0.18018805 -0.057429151 -0.046786819 -389.33529 0 1370200 -389.33529 -389.33529 -0.0038593464 -0.002003233 -0.0038231077 -0.0057516987 -389.33529 0 1370266 -389.33529 -389.33529 -0.035331004 -0.041653355 -0.034130002 -0.030209655 -389.33529 0 Loop time of 0.3739 on 1 procs for 604 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 = -389.33317152 -389.335291838 -389.335291838 Force two-norm initial, final = 0.456979 7.504e-05 Force max component initial, final = 0.39679 5.04206e-05 Final line search alpha, max atom move = 1 5.04206e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29007 | 0.29007 | 0.29007 | 0.0 | 77.58 Neigh | 0.033885 | 0.033885 | 0.033885 | 0.0 | 9.06 Comm | 0.013583 | 0.013583 | 0.013583 | 0.0 | 3.63 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.13 Other | | 0.03579 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 112 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 : 1370266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370266 -389.34937 -389.34937 -178.13941 -91.074079 -111.47791 -331.86624 -389.34937 0 1370300 -389.35104 -389.35104 -131.54463 -116.59685 -131.98323 -146.05381 -389.35104 0 1370400 -389.35139 -389.35139 -0.46770601 2.3492243 0.77099777 -4.5233401 -389.35139 0 1370500 -389.35139 -389.35139 0.26452576 0.01969277 0.22701008 0.54687444 -389.35139 0 1370600 -389.35139 -389.35139 0.14327312 0.42172472 0.064906536 -0.056811897 -389.35139 0 1370700 -389.35139 -389.35139 -0.14895637 -0.053449832 -0.2171506 -0.17626869 -389.35139 0 1370800 -389.35139 -389.35139 -0.086606776 -0.12326147 -0.057299384 -0.079259473 -389.35139 0 1370900 -389.35139 -389.35139 -0.064350053 -0.10787413 -0.019735713 -0.065440312 -389.35139 0 1371000 -389.35139 -389.35139 0.0026727315 -0.010093925 0.0056450325 0.012467087 -389.35139 0 1371082 -389.35139 -389.35139 1.7291125e-05 1.8309729e-05 1.7605964e-05 1.5957681e-05 -389.35139 0 Loop time of 0.490414 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 = -389.349372108 -389.351393972 -389.351393972 Force two-norm initial, final = 0.448579 3.70104e-08 Force max component initial, final = 0.401763 2.21536e-08 Final line search alpha, max atom move = 1 2.21536e-08 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39346 | 0.39346 | 0.39346 | 0.0 | 80.23 Neigh | 0.028942 | 0.028942 | 0.028942 | 0.0 | 5.90 Comm | 0.017574 | 0.017574 | 0.017574 | 0.0 | 3.58 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.13 Other | | 0.04969 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 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 : 1371082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371082 -389.36408 -389.36408 -190.0813 -72.711219 -144.38226 -353.15042 -389.36408 0 1371100 -389.3658 -389.3658 -19.435559 11.956139 -48.465835 -21.796981 -389.3658 0 1371200 -389.36629 -389.36629 -1.6428821 -9.7210202 0.6127328 4.1796412 -389.36629 0 1371300 -389.36633 -389.36633 -0.13700357 1.055132 -0.75866499 -0.70747774 -389.36633 0 1371400 -389.36633 -389.36633 0.2520214 0.19751747 0.60037607 -0.041829339 -389.36633 0 1371500 -389.36633 -389.36633 0.11661018 0.060913848 0.17673761 0.11217909 -389.36633 0 1371594 -389.36633 -389.36633 0.014272928 0.0071812524 0.020802127 0.014835405 -389.36633 0 Loop time of 0.312321 on 1 procs for 512 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 = -389.364076582 -389.366332144 -389.366332144 Force two-norm initial, final = 0.482226 3.57437e-05 Force max component initial, final = 0.427356 2.51648e-05 Final line search alpha, max atom move = 1 2.51648e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24032 | 0.24032 | 0.24032 | 0.0 | 76.95 Neigh | 0.030226 | 0.030226 | 0.030226 | 0.0 | 9.68 Comm | 0.011593 | 0.011593 | 0.011593 | 0.0 | 3.71 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.13 Other | | 0.0297 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 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 : 1371594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371594 -389.37642 -389.37642 -196.62669 -70.494642 -155.47178 -363.91365 -389.37642 0 1371600 -389.37789 -389.37789 -135.4033 -142.20113 -122.85733 -141.15143 -389.37789 0 1371700 -389.37891 -389.37891 10.477547 10.113957 9.8185067 11.500179 -389.37891 0 1371800 -389.37892 -389.37892 -0.02326006 -1.4452742 1.6209007 -0.24540671 -389.37892 0 1371900 -389.37892 -389.37892 0.30437758 0.49005563 0.14911401 0.27396311 -389.37892 0 1372000 -389.37892 -389.37892 -0.16949479 -0.17545584 -0.12054089 -0.21248766 -389.37892 0 1372100 -389.37892 -389.37892 -0.0060762752 0.0031775391 -0.058148768 0.036742403 -389.37892 0 1372200 -389.37892 -389.37892 0.098062071 0.12358773 0.11334423 0.057254253 -389.37892 0 1372300 -389.37892 -389.37892 0.011639032 0.018832007 0.0083367544 0.0077483346 -389.37892 0 1372400 -389.37892 -389.37892 0.0046030591 0.0077513801 0.0060413927 1.6404508e-05 -389.37892 0 1372424 -389.37892 -389.37892 0.00026933824 0.0031746791 -0.0030001837 0.00063351937 -389.37892 0 Loop time of 0.479461 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 = -389.376417583 -389.378919372 -389.378919372 Force two-norm initial, final = 0.499746 6.29126e-06 Force max component initial, final = 0.440204 3.83781e-06 Final line search alpha, max atom move = 1 3.83781e-06 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38845 | 0.38845 | 0.38845 | 0.0 | 81.02 Neigh | 0.024635 | 0.024635 | 0.024635 | 0.0 | 5.14 Comm | 0.016942 | 0.016942 | 0.016942 | 0.0 | 3.53 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.14 Other | | 0.04867 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 83 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 : 1372424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372424 -389.38822 -389.38822 -327.66775 -222.70129 -198.169 -562.13297 -389.38822 0 1372500 -389.39447 -389.39447 2.1781115 6.1760733 2.2118972 -1.853636 -389.39447 0 1372600 -389.39476 -389.39476 -0.16486975 -0.5861155 0.27236208 -0.18085584 -389.39476 0 1372700 -389.39477 -389.39477 -0.41527423 -0.41911438 -0.41489562 -0.4118127 -389.39477 0 1372800 -389.39477 -389.39477 1.2878505 1.0262738 1.8756083 0.96166953 -389.39477 0 1372900 -389.39477 -389.39477 0.1590429 -0.32057821 -0.20382721 1.0015341 -389.39477 0 1373000 -389.39477 -389.39477 0.097829046 0.08470933 0.08740196 0.12137585 -389.39477 0 1373100 -389.39477 -389.39477 0.038526639 0.13983194 -0.069016862 0.04476484 -389.39477 0 1373193 -389.39477 -389.39477 -0.0035421752 -0.0028106811 -0.010886898 0.0030710534 -389.39477 0 Loop time of 0.508636 on 1 procs for 769 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.388217824 -389.394769908 -389.394769908 Force two-norm initial, final = 0.783554 2.39503e-05 Force max component initial, final = 0.679691 1.315e-05 Final line search alpha, max atom move = 1 1.315e-05 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4009 | 0.4009 | 0.4009 | 0.0 | 78.82 Neigh | 0.035182 | 0.035182 | 0.035182 | 0.0 | 6.92 Comm | 0.018769 | 0.018769 | 0.018769 | 0.0 | 3.69 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.13 Other | | 0.05303 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14530 ave 14530 max 14530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14530 Ave neighs/atom = 125.259 Neighbor list builds = 107 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 : 1373193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373193 -389.41766 -389.41766 -445.7389 -312.36439 -208.48423 -816.36807 -389.41766 0 1373200 -389.42249 -389.42249 -1.2851761 42.674386 78.581965 -125.11188 -389.42249 0 1373300 -389.42835 -389.42835 -1.6500844 -0.77001366 -1.2592097 -2.9210297 -389.42835 0 1373400 -389.42842 -389.42842 -0.41219003 0.7393471 -1.1803179 -0.79559929 -389.42842 0 1373500 -389.42842 -389.42842 -0.32650526 -0.4109656 -0.023907066 -0.54464313 -389.42842 0 1373600 -389.42843 -389.42843 -0.34713266 -0.71528962 0.036946355 -0.36305471 -389.42843 0 1373700 -389.42843 -389.42843 -0.14356874 -0.29114575 -0.055514199 -0.08404626 -389.42843 0 1373800 -389.42843 -389.42843 -0.22646719 0.14242797 -0.34992125 -0.47190829 -389.42843 0 1373900 -389.42843 -389.42843 0.8351506 0.94808264 0.36927146 1.1880977 -389.42843 0 1374000 -389.42843 -389.42843 0.00021110431 1.4819904e-05 0.00011213426 0.00050635878 -389.42843 0 1374100 -389.42843 -389.42843 -1.9530262e-06 -2.1277076e-06 -2.0663176e-06 -1.6650534e-06 -389.42843 0 1374200 -389.42843 -389.42843 -5.804942e-08 -6.8691845e-08 -5.0873161e-08 -5.4583255e-08 -389.42843 0 1374300 -389.42843 -389.42843 -7.4787196e-10 -4.1315388e-09 1.5251114e-09 3.6281153e-10 -389.42843 0 1374301 -389.42843 -389.42843 -7.934145e-09 -5.223767e-09 -9.8955082e-09 -8.6831598e-09 -389.42843 0 Loop time of 0.676192 on 1 procs for 1108 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 = -389.417660242 -389.428425444 -389.428425444 Force two-norm initial, final = 1.10197 1.71402e-11 Force max component initial, final = 0.986194 1.19387e-11 Final line search alpha, max atom move = 1 1.19387e-11 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54067 | 0.54067 | 0.54067 | 0.0 | 79.96 Neigh | 0.042432 | 0.042432 | 0.042432 | 0.0 | 6.28 Comm | 0.024143 | 0.024143 | 0.024143 | 0.0 | 3.57 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.03 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.13 Other | | 0.06782 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 131 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 : 1374301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374301 -389.46796 -389.46796 -447.26022 -339.02726 -235.67208 -767.08131 -389.46796 0 1374400 -389.47604 -389.47604 -7.4820008 -8.264799 -7.0162938 -7.1649095 -389.47604 0 1374500 -389.4761 -389.4761 -0.41666333 -0.89403608 0.47751003 -0.83346395 -389.4761 0 1374600 -389.47611 -389.47611 0.079559558 0.11802901 0.18381151 -0.063161847 -389.47611 0 1374700 -389.47611 -389.47611 0.0013708946 0.002536013 -1.7052878e-05 0.0015937237 -389.47611 0 1374800 -389.47611 -389.47611 -1.5679511e-07 -3.8368554e-07 -1.3361671e-07 4.6916928e-08 -389.47611 0 1374889 -389.47611 -389.47611 1.2580062e-09 1.8886688e-09 9.4092832e-10 9.4442146e-10 -389.47611 0 Loop time of 0.3437 on 1 procs for 588 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.46796039 -389.476108227 -389.476108227 Force two-norm initial, final = 1.0704 4.03834e-12 Force max component initial, final = 0.925677 2.27722e-12 Final line search alpha, max atom move = 1 2.27722e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27131 | 0.27131 | 0.27131 | 0.0 | 78.94 Neigh | 0.026445 | 0.026445 | 0.026445 | 0.0 | 7.69 Comm | 0.01246 | 0.01246 | 0.01246 | 0.0 | 3.63 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.03 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.12 Other | | 0.03298 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 91 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 : 1374889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374889 -389.52345 -389.52345 -373.11063 -281.81035 -203.26451 -634.25702 -389.52345 0 1374900 -389.52724 -389.52724 -270.23647 -390.84626 -430.36039 10.497247 -389.52724 0 1375000 -389.52879 -389.52879 -1.3059476 3.2736911 -4.6014493 -2.5900845 -389.52879 0 1375100 -389.52883 -389.52883 -0.42537919 -0.0039560428 0.5597885 -1.83197 -389.52883 0 1375200 -389.52883 -389.52883 -0.2522525 -0.18309689 -0.34798019 -0.22568041 -389.52883 0 1375300 -389.52883 -389.52883 -0.084113051 -0.073207245 -0.12300312 -0.056128791 -389.52883 0 1375400 -389.52883 -389.52883 -0.0078266206 -0.003949232 -0.012336302 -0.007194328 -389.52883 0 1375500 -389.52883 -389.52883 -0.00015520082 -0.0001649861 -0.00014992184 -0.00015069453 -389.52883 0 1375520 -389.52883 -389.52883 -8.9696911e-08 -8.5512058e-07 -3.4912207e-07 9.3515192e-07 -389.52883 0 Loop time of 0.368392 on 1 procs for 631 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.523451391 -389.528827954 -389.528827954 Force two-norm initial, final = 0.891028 2.12994e-08 Force max component initial, final = 0.764764 5.11886e-09 Final line search alpha, max atom move = 1 5.11886e-09 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29442 | 0.29442 | 0.29442 | 0.0 | 79.92 Neigh | 0.024044 | 0.024044 | 0.024044 | 0.0 | 6.53 Comm | 0.013198 | 0.013198 | 0.013198 | 0.0 | 3.58 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.13 Other | | 0.03615 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 1375520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375520 -389.57297 -389.57297 -264.69801 -191.62412 -131.18588 -471.28404 -389.57297 0 1375600 -389.57587 -389.57587 12.736596 20.000951 0.60581172 17.603026 -389.57587 0 1375700 -389.57591 -389.57591 0.02504472 0.062070671 0.034569037 -0.021505546 -389.57591 0 1375800 -389.57591 -389.57591 -0.32957241 -0.0026140712 -0.43162617 -0.554477 -389.57591 0 1375900 -389.57591 -389.57591 0.00055294783 0.0012667587 0.0046297113 -0.0042376265 -389.57591 0 1376000 -389.57591 -389.57591 1.7175912e-05 1.545125e-05 0.00013361685 -9.7540359e-05 -389.57591 0 1376083 -389.57591 -389.57591 -9.7163816e-07 4.9916258e-06 -3.3151712e-06 -4.5913691e-06 -389.57591 0 Loop time of 0.364036 on 1 procs for 563 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.572972372 -389.575912605 -389.575912605 Force two-norm initial, final = 0.649089 2.24781e-08 Force max component initial, final = 0.567923 6.01266e-09 Final line search alpha, max atom move = 1 6.01266e-09 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29185 | 0.29185 | 0.29185 | 0.0 | 80.17 Neigh | 0.021165 | 0.021165 | 0.021165 | 0.0 | 5.81 Comm | 0.013012 | 0.013012 | 0.013012 | 0.0 | 3.57 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.13 Other | | 0.03743 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 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 : 1376083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376083 -389.60814 -389.60814 -164.74702 -127.29258 -66.696968 -300.25152 -389.60814 0 1376100 -389.60915 -389.60915 4.8997928 -8.7685216 27.888029 -4.4201291 -389.60915 0 1376200 -389.60933 -389.60933 -2.4750864 -6.8548726 -7.6664628 7.0960763 -389.60933 0 1376300 -389.60933 -389.60933 -0.00052236792 -0.23432414 0.49308724 -0.26033021 -389.60933 0 1376400 -389.60933 -389.60933 -0.019465846 -0.067011409 0.049647385 -0.041033516 -389.60933 0 1376500 -389.60933 -389.60933 -0.00025653642 0.0012680082 -0.0027193 0.00068168253 -389.60933 0 1376600 -389.60933 -389.60933 0.00041536689 -0.00047322958 0.00099533794 0.00072399229 -389.60933 0 1376650 -389.60933 -389.60933 1.5864971e-07 -3.8034794e-06 1.9685516e-06 2.310877e-06 -389.60933 0 Loop time of 0.336447 on 1 procs for 567 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.608143307 -389.60932929 -389.60932929 Force two-norm initial, final = 0.411744 1.71808e-08 Force max component initial, final = 0.361681 4.5806e-09 Final line search alpha, max atom move = 1 4.5806e-09 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27629 | 0.27629 | 0.27629 | 0.0 | 82.12 Neigh | 0.012605 | 0.012605 | 0.012605 | 0.0 | 3.75 Comm | 0.011805 | 0.011805 | 0.011805 | 0.0 | 3.51 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.03 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.14 Other | | 0.0352 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 1376650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376650 -389.62483 -389.62483 -76.665721 -81.495384 -16.139052 -132.36273 -389.62483 0 1376700 -389.62504 -389.62504 10.264161 0.44268519 14.641282 15.708516 -389.62504 0 1376800 -389.62506 -389.62506 -0.53279321 -0.72958011 0.26628624 -1.1350858 -389.62506 0 1376900 -389.62506 -389.62506 -0.18060509 0.11582539 -0.40622528 -0.25141537 -389.62506 0 1377000 -389.62506 -389.62506 -0.13931742 -0.078935733 -0.16495998 -0.17405654 -389.62506 0 1377100 -389.62506 -389.62506 -0.00036578864 -0.0010677259 8.5084278e-05 -0.00011472432 -389.62506 0 1377133 -389.62506 -389.62506 2.6191117e-05 -0.0013488725 -0.00020052834 0.0016279742 -389.62506 0 Loop time of 0.274561 on 1 procs for 483 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 = -389.624830241 -389.625055784 -389.625055784 Force two-norm initial, final = 0.192664 2.56263e-06 Force max component initial, final = 0.159408 1.96065e-06 Final line search alpha, max atom move = 1 1.96065e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2244 | 0.2244 | 0.2244 | 0.0 | 81.73 Neigh | 0.01202 | 0.01202 | 0.01202 | 0.0 | 4.38 Comm | 0.0097322 | 0.0097322 | 0.0097322 | 0.0 | 3.54 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.03 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.13 Other | | 0.02798 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 1377133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377133 -389.62289 -389.62289 1.4924646 -37.839933 21.605797 20.711531 -389.62289 0 1377200 -389.6229 -389.6229 -0.081320288 -0.00092905001 -0.014808797 -0.22822302 -389.6229 0 1377300 -389.6229 -389.6229 -0.02596689 -0.013082697 -0.034966609 -0.029851366 -389.6229 0 1377400 -389.6229 -389.6229 -0.026138923 -0.0061644796 -0.037559517 -0.034692774 -389.6229 0 1377500 -389.6229 -389.6229 -1.4067516e-05 7.6300734e-05 6.6004227e-05 -0.00018450751 -389.6229 0 1377600 -389.6229 -389.6229 9.6352236e-10 2.2515356e-08 -1.722046e-08 -2.4043287e-09 -389.6229 0 1377694 -389.6229 -389.6229 -1.0602468e-10 1.4867081e-10 -4.6827185e-10 1.5269859e-12 -389.6229 0 Loop time of 0.330168 on 1 procs for 561 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 = -389.622891733 -389.622900632 -389.622900632 Force two-norm initial, final = 0.0586125 2.60707e-12 Force max component initial, final = 0.045567 5.973e-13 Final line search alpha, max atom move = 1 5.973e-13 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28089 | 0.28089 | 0.28089 | 0.0 | 85.07 Neigh | 0.0013702 | 0.0013702 | 0.0013702 | 0.0 | 0.41 Comm | 0.011315 | 0.011315 | 0.011315 | 0.0 | 3.43 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.14 Other | | 0.03604 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 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 : 1377694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377694 -389.60538 -389.60538 72.032326 18.548574 48.488089 149.06031 -389.60538 0 1377700 -389.60557 -389.60557 -57.864389 -91.470123 -71.718465 -10.40458 -389.60557 0 1377800 -389.60567 -389.60567 -0.033665822 1.3311711 -0.11475612 -1.3174125 -389.60567 0 1377900 -389.60567 -389.60567 0.19462119 0.16617017 0.32171949 0.095973893 -389.60567 0 1378000 -389.60567 -389.60567 0.0079930419 0.0047810072 0.0075083927 0.011689726 -389.60567 0 1378100 -389.60567 -389.60567 3.7440406e-06 -9.7929874e-06 -6.5368415e-06 2.7561951e-05 -389.60567 0 1378111 -389.60567 -389.60567 -1.9254967e-08 1.6810476e-07 -2.1460363e-07 -1.1266033e-08 -389.60567 0 Loop time of 0.252619 on 1 procs for 417 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 = -389.605379373 -389.60566863 -389.60566863 Force two-norm initial, final = 0.196101 4.3539e-09 Force max component initial, final = 0.179499 1.01633e-09 Final line search alpha, max atom move = 1 1.01633e-09 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20633 | 0.20633 | 0.20633 | 0.0 | 81.67 Neigh | 0.010349 | 0.010349 | 0.010349 | 0.0 | 4.10 Comm | 0.0089533 | 0.0089533 | 0.0089533 | 0.0 | 3.54 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.04 Modify | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.14 Other | | 0.02655 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 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 : 1378111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378111 -389.57737 -389.57737 140.61919 103.92476 67.518799 250.41402 -389.57737 0 1378200 -389.57815 -389.57815 1.3718703 3.1989818 0.43308565 0.48354356 -389.57815 0 1378300 -389.57816 -389.57816 0.53393521 0.52352472 0.37983137 0.69844953 -389.57816 0 1378400 -389.57816 -389.57816 0.096438863 0.13927312 -0.0060519764 0.15609545 -389.57816 0 1378500 -389.57816 -389.57816 0.019304559 0.018021716 0.02646994 0.01342202 -389.57816 0 1378600 -389.57816 -389.57816 0.00043528524 0.0052226992 -0.0010588978 -0.0028579457 -389.57816 0 1378644 -389.57816 -389.57816 5.0934464e-06 -4.7449099e-05 6.920437e-06 5.5809001e-05 -389.57816 0 Loop time of 0.33927 on 1 procs for 533 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 = -389.577371964 -389.578156175 -389.578156175 Force two-norm initial, final = 0.345526 1.08866e-07 Force max component initial, final = 0.301579 6.72092e-08 Final line search alpha, max atom move = 1 6.72092e-08 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26981 | 0.26981 | 0.26981 | 0.0 | 79.53 Neigh | 0.022236 | 0.022236 | 0.022236 | 0.0 | 6.55 Comm | 0.01212 | 0.01212 | 0.01212 | 0.0 | 3.57 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.03 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.14 Other | | 0.03453 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 1378644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378644 -389.54522 -389.54522 217.70492 239.00274 82.707587 331.40442 -389.54522 0 1378700 -389.5465 -389.5465 -2.4289711 -3.434776 -5.1124076 1.2602703 -389.5465 0 1378800 -389.54659 -389.54659 -0.048697545 -0.039646162 -0.19054154 0.084095068 -389.54659 0 1378900 -389.54659 -389.54659 0.41103191 0.63017552 0.34113345 0.26178675 -389.54659 0 1379000 -389.54659 -389.54659 -0.019396816 -0.065928805 0.026165223 -0.018426866 -389.54659 0 1379058 -389.54659 -389.54659 -0.02400213 -0.021556959 -0.022140432 -0.028308998 -389.54659 0 Loop time of 0.256037 on 1 procs for 414 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.545223517 -389.546588498 -389.546588498 Force two-norm initial, final = 0.512062 6.62239e-05 Force max component initial, final = 0.399193 3.41006e-05 Final line search alpha, max atom move = 1 3.41006e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20049 | 0.20049 | 0.20049 | 0.0 | 78.30 Neigh | 0.020628 | 0.020628 | 0.020628 | 0.0 | 8.06 Comm | 0.0093582 | 0.0093582 | 0.0093582 | 0.0 | 3.66 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.14 Other | | 0.02514 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 1379058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379058 -389.56299 -389.56299 -78.383926 -31.5571 -39.20084 -164.39384 -389.56299 0 1379100 -389.56334 -389.56334 6.5223697 17.9178 -5.0466785 6.6959877 -389.56334 0 1379200 -389.56336 -389.56336 -0.055556492 0.30738127 -0.10340824 -0.37064251 -389.56336 0 1379300 -389.56336 -389.56336 0.0095165792 0.064731602 -0.031169207 -0.0050126582 -389.56336 0 1379342 -389.56336 -389.56336 1.7077192e-05 -0.00026374222 8.4702091e-05 0.00023027171 -389.56336 0 Loop time of 0.185229 on 1 procs for 284 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 = -389.562992852 -389.563362364 -389.563362364 Force two-norm initial, final = 0.213524 1.06782e-06 Force max component initial, final = 0.198081 3.17748e-07 Final line search alpha, max atom move = 1 3.17748e-07 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14619 | 0.14619 | 0.14619 | 0.0 | 78.92 Neigh | 0.01269 | 0.01269 | 0.01269 | 0.0 | 6.85 Comm | 0.0068154 | 0.0068154 | 0.0068154 | 0.0 | 3.68 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.03 Modify | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.13 Other | | 0.01923 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 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 : 1379342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379342 -389.53227 -389.53227 302.21278 420.51667 98.847744 387.27392 -389.53227 0 1379400 -389.53413 -389.53413 7.5519446 11.574766 5.6402405 5.4408272 -389.53413 0 1379500 -389.53421 -389.53421 0.14596992 1.0180914 -0.84516677 0.26498514 -389.53421 0 1379600 -389.53421 -389.53421 0.10835169 -0.7092293 -0.143498 1.1777824 -389.53421 0 1379700 -389.53421 -389.53421 -0.051134117 0.017454063 -0.066951527 -0.10390489 -389.53421 0 1379800 -389.53421 -389.53421 -0.00011964259 -0.0029734877 0.00045449961 0.0021600603 -389.53421 0 1379830 -389.53421 -389.53421 0.0021979311 0.0013437437 -0.0078328086 0.013082858 -389.53421 0 Loop time of 0.320594 on 1 procs for 488 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 = -389.532270971 -389.53420685 -389.53420685 Force two-norm initial, final = 0.708015 1.85569e-05 Force max component initial, final = 0.506628 1.57644e-05 Final line search alpha, max atom move = 1 1.57644e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24491 | 0.24491 | 0.24491 | 0.0 | 76.39 Neigh | 0.032006 | 0.032006 | 0.032006 | 0.0 | 9.98 Comm | 0.012044 | 0.012044 | 0.012044 | 0.0 | 3.76 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.03 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.13 Other | | 0.03113 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 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 : 1379830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379830 -389.51296 -389.51296 371.63728 580.92002 102.02644 431.96539 -389.51296 0 1379900 -389.51533 -389.51533 -2.5897694 -9.6666549 1.7920275 0.10531917 -389.51533 0 1380000 -389.51543 -389.51543 -2.7910821 -3.2281601 -3.2207216 -1.9243647 -389.51543 0 1380100 -389.51543 -389.51543 0.0027293826 0.029896294 -0.036000576 0.01429243 -389.51543 0 1380200 -389.51543 -389.51543 -0.0010257888 -0.0012442112 -0.00086314895 -0.00097000636 -389.51543 0 1380236 -389.51543 -389.51543 2.202253e-06 -7.4641226e-06 -1.4936096e-05 2.9006978e-05 -389.51543 0 Loop time of 0.254536 on 1 procs for 406 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 = -389.512959983 -389.51542686 -389.51542686 Force two-norm initial, final = 0.888963 6.11665e-08 Force max component initial, final = 0.700187 3.49708e-08 Final line search alpha, max atom move = 1 3.49708e-08 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20144 | 0.20144 | 0.20144 | 0.0 | 79.14 Neigh | 0.017802 | 0.017802 | 0.017802 | 0.0 | 6.99 Comm | 0.0092108 | 0.0092108 | 0.0092108 | 0.0 | 3.62 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.02 Modify | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.14 Other | | 0.02566 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 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 : 1380236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380236 -389.50449 -389.50449 251.29281 320.97411 64.87864 368.02568 -389.50449 0 1380300 -389.50588 -389.50588 -3.5561888 7.1115169 -40.392149 22.612066 -389.50588 0 1380400 -389.50595 -389.50595 -0.29915914 -0.27898231 -1.5469724 0.92847734 -389.50595 0 1380500 -389.50595 -389.50595 -2.2645059 -3.5777608 -1.5620675 -1.6536893 -389.50595 0 1380600 -389.50595 -389.50595 0.066340499 0.068702376 0.073856204 0.056462918 -389.50595 0 1380700 -389.50595 -389.50595 0.026275615 -0.0015838673 0.030501525 0.049909186 -389.50595 0 1380714 -389.50595 -389.50595 0.0013879618 -0.0012991902 0.0039565003 0.0015065753 -389.50595 0 Loop time of 0.304215 on 1 procs for 478 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.504485516 -389.505948491 -389.505948491 Force two-norm initial, final = 0.599547 7.02935e-06 Force max component initial, final = 0.443836 4.7747e-06 Final line search alpha, max atom move = 1 4.7747e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23588 | 0.23588 | 0.23588 | 0.0 | 77.54 Neigh | 0.025987 | 0.025987 | 0.025987 | 0.0 | 8.54 Comm | 0.011393 | 0.011393 | 0.011393 | 0.0 | 3.75 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.03 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.13 Other | | 0.03048 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14607 ave 14607 max 14607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14607 Ave neighs/atom = 125.922 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 : 1380714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380714 -389.49455 -389.49455 123.71094 20.928506 35.446069 314.75826 -389.49455 0 1380800 -389.49539 -389.49539 5.2733398 6.1642955 5.9818508 3.6738729 -389.49539 0 1380900 -389.49546 -389.49546 0.51367758 0.6372914 1.0519106 -0.14816927 -389.49546 0 1381000 -389.49546 -389.49546 0.52431553 0.64335133 1.0145185 -0.084923234 -389.49546 0 1381100 -389.49546 -389.49546 -0.014184149 0.024032389 -0.0583882 -0.0081966371 -389.49546 0 1381200 -389.49546 -389.49546 -0.014004115 -0.031011351 0.063799162 -0.074800158 -389.49546 0 1381263 -389.49546 -389.49546 0.0027883219 0.0051761893 0.0014192273 0.0017695492 -389.49546 0 Loop time of 0.368452 on 1 procs for 549 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.494546938 -389.495461487 -389.495461487 Force two-norm initial, final = 0.38593 6.94061e-06 Force max component initial, final = 0.379746 6.2472e-06 Final line search alpha, max atom move = 1 6.2472e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27845 | 0.27845 | 0.27845 | 0.0 | 75.57 Neigh | 0.03914 | 0.03914 | 0.03914 | 0.0 | 10.62 Comm | 0.013971 | 0.013971 | 0.013971 | 0.0 | 3.79 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.12 Other | | 0.03634 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 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 : 1381263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381263 -389.48065 -389.48065 136.8295 16.106432 34.855921 359.52614 -389.48065 0 1381300 -389.48163 -389.48163 31.528816 13.033955 24.854007 56.698485 -389.48163 0 1381400 -389.48199 -389.48199 -0.33145355 -0.28000487 -0.36628142 -0.34807437 -389.48199 0 1381500 -389.482 -389.482 -0.3624658 -0.28688678 -0.39439585 -0.40611478 -389.482 0 1381600 -389.482 -389.482 -0.069989281 -0.06172016 -0.033966925 -0.11428076 -389.482 0 1381700 -389.482 -389.482 0.01142832 0.070160133 0.24064504 -0.27652022 -389.482 0 1381787 -389.482 -389.482 0.00030374566 -0.0013500218 0.00026421006 0.0019970488 -389.482 0 Loop time of 0.34318 on 1 procs for 524 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 = -389.480651468 -389.481999495 -389.481999495 Force two-norm initial, final = 0.438773 4.24507e-06 Force max component initial, final = 0.433865 2.409e-06 Final line search alpha, max atom move = 1 2.409e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26755 | 0.26755 | 0.26755 | 0.0 | 77.96 Neigh | 0.028478 | 0.028478 | 0.028478 | 0.0 | 8.30 Comm | 0.012636 | 0.012636 | 0.012636 | 0.0 | 3.68 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.12 Other | | 0.03401 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14595 ave 14595 max 14595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14595 Ave neighs/atom = 125.819 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 : 1381787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381787 -389.46595 -389.46595 172.10317 37.262635 40.023307 439.02357 -389.46595 0 1381800 -389.46716 -389.46716 2.1894973 15.962026 15.664399 -25.057933 -389.46716 0 1381900 -389.46862 -389.46862 4.4171019 -9.8677467 19.545571 3.5734816 -389.46862 0 1382000 -389.46877 -389.46877 -2.3702751 -0.93687375 -2.2618409 -3.9121106 -389.46877 0 1382100 -389.46877 -389.46877 -1.5789456 -1.7020368 -0.56199711 -2.4728028 -389.46877 0 1382200 -389.46878 -389.46878 0.054238963 -0.028026679 0.12843439 0.062309174 -389.46878 0 1382300 -389.46878 -389.46878 -0.23112822 -0.3360052 -0.38171203 0.024332572 -389.46878 0 1382400 -389.46878 -389.46878 -0.076653406 -0.022996409 -0.2348174 0.027853597 -389.46878 0 1382500 -389.46878 -389.46878 -0.20996837 -0.2065108 -0.19136612 -0.2320282 -389.46878 0 1382600 -389.46878 -389.46878 -0.0064036023 -0.028300718 -0.010165392 0.019255304 -389.46878 0 1382700 -389.46878 -389.46878 -0.049514332 -0.06683075 -0.054963488 -0.026748759 -389.46878 0 1382703 -389.46878 -389.46878 0.029304191 0.042868348 0.032348793 0.012695432 -389.46878 0 Loop time of 0.590035 on 1 procs for 916 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 = -389.465954582 -389.468778319 -389.468778319 Force two-norm initial, final = 0.536628 6.97684e-05 Force max component initial, final = 0.529988 5.18002e-05 Final line search alpha, max atom move = 1 5.18002e-05 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47 | 0.47 | 0.47 | 0.0 | 79.66 Neigh | 0.037878 | 0.037878 | 0.037878 | 0.0 | 6.42 Comm | 0.021225 | 0.021225 | 0.021225 | 0.0 | 3.60 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.03 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.13 Other | | 0.05999 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14549 ave 14549 max 14549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14549 Ave neighs/atom = 125.422 Neighbor list builds = 118 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382703 -389.45621 -389.45621 184.94034 35.64259 43.010171 476.16825 -389.45621 0 1382800 -389.45916 -389.45916 84.46443 9.9683642 187.13009 56.294831 -389.45916 0 1382900 -389.45949 -389.45949 6.5461293 -2.7919772 10.654061 11.776304 -389.45949 0 1383000 -389.45951 -389.45951 4.3172764 -0.94710763 4.5103232 9.3886135 -389.45951 0 1383100 -389.45953 -389.45953 -0.49890259 -1.8670384 0.31661931 0.053711361 -389.45953 0 1383200 -389.45954 -389.45954 0.36567211 0.52779005 -0.034631471 0.60385775 -389.45954 0 1383300 -389.45954 -389.45954 -0.1663446 -0.62839128 0.17227505 -0.042917566 -389.45954 0 1383400 -389.45954 -389.45954 -0.24698212 -0.095820527 -0.14755219 -0.49757365 -389.45954 0 1383500 -389.45954 -389.45954 0.0033667853 0.0032598076 0.0062349769 0.00060557143 -389.45954 0 1383600 -389.45954 -389.45954 0.00011111163 0.00042093526 -0.0002858249 0.00019822454 -389.45954 0 1383631 -389.45954 -389.45954 -0.00079911765 -0.0012910263 0.000874664 -0.0019809906 -389.45954 0 Loop time of 0.602142 on 1 procs for 928 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 = -389.456207152 -389.459537231 -389.459537231 Force two-norm initial, final = 0.581691 3.08459e-06 Force max component initial, final = 0.57522 2.39147e-06 Final line search alpha, max atom move = 1 2.39147e-06 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46565 | 0.46565 | 0.46565 | 0.0 | 77.33 Neigh | 0.055176 | 0.055176 | 0.055176 | 0.0 | 9.16 Comm | 0.022099 | 0.022099 | 0.022099 | 0.0 | 3.67 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.03 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.13 Other | | 0.05827 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 163 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 : 1383631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383631 -389.45024 -389.45024 -20.819662 -196.33933 5.5353553 128.34498 -389.45024 0 1383700 -389.4504 -389.4504 -1.5381311 -1.4874074 -0.34804765 -2.7789384 -389.4504 0 1383800 -389.45042 -389.45042 -1.1558603 -0.97180967 -1.3506494 -1.145122 -389.45042 0 1383900 -389.45042 -389.45042 0.0092771515 -0.0065741633 0.005303169 0.029102449 -389.45042 0 1384000 -389.45042 -389.45042 0.00041667426 0.003129646 -0.0051528332 0.00327321 -389.45042 0 1384100 -389.45042 -389.45042 5.5194695e-05 0.00012437899 -3.4012039e-06 4.4606303e-05 -389.45042 0 1384200 -389.45042 -389.45042 4.9044338e-06 -1.0642596e-05 -4.4546669e-05 6.9902567e-05 -389.45042 0 1384300 -389.45042 -389.45042 1.3724135e-07 -5.4984612e-07 -5.9949945e-08 1.0215201e-06 -389.45042 0 1384319 -389.45042 -389.45042 -4.4921089e-06 -2.8688474e-06 -5.2715179e-06 -5.3359615e-06 -389.45042 0 Loop time of 0.443506 on 1 procs for 688 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.450239176 -389.450418299 -389.450418299 Force two-norm initial, final = 0.284945 9.72906e-09 Force max component initial, final = 0.237343 6.44854e-09 Final line search alpha, max atom move = 1 6.44854e-09 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36775 | 0.36775 | 0.36775 | 0.0 | 82.92 Neigh | 0.012397 | 0.012397 | 0.012397 | 0.0 | 2.80 Comm | 0.015265 | 0.015265 | 0.015265 | 0.0 | 3.44 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.03 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.14 Other | | 0.04737 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 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 : 1384319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384319 -389.44597 -389.44597 -238.30451 -532.07915 -36.408315 -146.42605 -389.44597 0 1384400 -389.44695 -389.44695 -1.9269128 -1.4008948 -3.9128361 -0.46700757 -389.44695 0 1384500 -389.44696 -389.44696 -0.020620513 -0.02038372 -0.01300708 -0.028470737 -389.44696 0 1384573 -389.44696 -389.44696 0.00014157833 -0.001064806 -0.00046605313 0.0019555941 -389.44696 0 Loop time of 0.159274 on 1 procs for 254 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 = -389.445974138 -389.446955632 -389.446955632 Force two-norm initial, final = 0.67211 5.12262e-06 Force max component initial, final = 0.643198 2.36311e-06 Final line search alpha, max atom move = 1 2.36311e-06 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12704 | 0.12704 | 0.12704 | 0.0 | 79.76 Neigh | 0.010689 | 0.010689 | 0.010689 | 0.0 | 6.71 Comm | 0.0055828 | 0.0055828 | 0.0055828 | 0.0 | 3.51 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.02 Modify | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.13 Other | | 0.01573 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14525 ave 14525 max 14525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14525 Ave neighs/atom = 125.216 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 : 1384573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384573 -389.4521 -389.4521 -244.01744 -488.3259 -37.662597 -206.06381 -389.4521 0 1384600 -389.45312 -389.45312 -7.6420611 -17.635668 0.15782695 -5.4483418 -389.45312 0 1384700 -389.45321 -389.45321 -0.27772699 -0.12132844 -0.10097441 -0.61087813 -389.45321 0 1384800 -389.45321 -389.45321 -0.35600531 -0.42820574 -0.51802433 -0.12178587 -389.45321 0 1384900 -389.45321 -389.45321 -0.11479227 -0.053144041 -0.23898456 -0.052248219 -389.45321 0 1385000 -389.45321 -389.45321 -0.47495568 -0.48220355 -0.38753567 -0.55512781 -389.45321 0 1385100 -389.45321 -389.45321 0.0021616823 -0.074834934 -0.016800611 0.098120592 -389.45321 0 1385200 -389.45321 -389.45321 0.00036713313 0.0011592894 0.0007547916 -0.00081268166 -389.45321 0 1385243 -389.45321 -389.45321 -0.00054578738 -0.0020227049 -0.0018886791 0.0022740218 -389.45321 0 Loop time of 0.42339 on 1 procs for 670 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.452100924 -389.453209218 -389.453209218 Force two-norm initial, final = 0.646383 5.11548e-06 Force max component initial, final = 0.590078 2.74705e-06 Final line search alpha, max atom move = 1 2.74705e-06 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34968 | 0.34968 | 0.34968 | 0.0 | 82.59 Neigh | 0.014489 | 0.014489 | 0.014489 | 0.0 | 3.42 Comm | 0.014636 | 0.014636 | 0.014636 | 0.0 | 3.46 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.15 Other | | 0.04384 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14541 Ave neighs/atom = 125.353 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 : 1385243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385243 -389.46331 -389.46331 -164.75724 -301.94981 -18.138921 -174.183 -389.46331 0 1385300 -389.46393 -389.46393 13.755231 8.1344988 15.245502 17.885692 -389.46393 0 1385400 -389.46394 -389.46394 -0.32849792 -0.26365249 -0.31454779 -0.40729346 -389.46394 0 1385500 -389.46394 -389.46394 -0.016125806 -0.10794353 0.090156152 -0.030590043 -389.46394 0 1385600 -389.46394 -389.46394 -0.23679328 -0.25670273 -0.57452555 0.12084846 -389.46394 0 1385700 -389.46394 -389.46394 0.0063190435 -0.0016178722 0.011847557 0.0087274455 -389.46394 0 1385768 -389.46394 -389.46394 0.00040687691 -0.0014524082 -0.00038660218 0.0030596411 -389.46394 0 Loop time of 0.343945 on 1 procs for 525 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.463313015 -389.463944455 -389.463944455 Force two-norm initial, final = 0.425573 4.83914e-06 Force max component initial, final = 0.36473 3.69528e-06 Final line search alpha, max atom move = 1 3.69528e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28468 | 0.28468 | 0.28468 | 0.0 | 82.77 Neigh | 0.0093894 | 0.0093894 | 0.0093894 | 0.0 | 2.73 Comm | 0.012351 | 0.012351 | 0.012351 | 0.0 | 3.59 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.13 Other | | 0.03698 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14557 ave 14557 max 14557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14557 Ave neighs/atom = 125.491 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 : 1385768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385768 -389.47304 -389.47304 -89.648362 -159.57222 3.903128 -113.276 -389.47304 0 1385800 -389.47327 -389.47327 8.9126822 5.1895232 0.7572855 20.791238 -389.47327 0 1385900 -389.47328 -389.47328 -1.5671738 -1.8772834 -0.85081969 -1.9734184 -389.47328 0 1386000 -389.47328 -389.47328 -1.4387833 -1.4836574 -0.85019156 -1.9825008 -389.47328 0 1386100 -389.47329 -389.47329 -1.0764451 -0.69639764 -1.6502936 -0.88264398 -389.47329 0 1386200 -389.47329 -389.47329 0.02206804 -0.091986398 0.061477409 0.09671311 -389.47329 0 1386263 -389.47329 -389.47329 3.5659028e-05 -0.00073530463 -0.0019636035 0.0028058852 -389.47329 0 Loop time of 0.315144 on 1 procs for 495 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 = -389.473038133 -389.473287778 -389.473287778 Force two-norm initial, final = 0.239228 6.31239e-06 Force max component initial, final = 0.192702 3.38828e-06 Final line search alpha, max atom move = 1 3.38828e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26069 | 0.26069 | 0.26069 | 0.0 | 82.72 Neigh | 0.0094831 | 0.0094831 | 0.0094831 | 0.0 | 3.01 Comm | 0.010826 | 0.010826 | 0.010826 | 0.0 | 3.44 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.03 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.14 Other | | 0.03362 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14573 ave 14573 max 14573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14573 Ave neighs/atom = 125.629 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 : 1386263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386263 -389.47722 -389.47722 -26.142663 -65.122017 27.567189 -40.87316 -389.47722 0 1386300 -389.47725 -389.47725 9.4361949 11.771115 10.017262 6.5202073 -389.47725 0 1386400 -389.47725 -389.47725 -0.10978048 -0.079636879 -0.13274602 -0.11695853 -389.47725 0 1386500 -389.47725 -389.47725 0.0030285317 -0.026601587 0.058372187 -0.022685005 -389.47725 0 1386600 -389.47725 -389.47725 0.0049187868 0.003674847 0.0076039255 0.003477588 -389.47725 0 1386668 -389.47725 -389.47725 0.0013181618 0.0013749589 0.0012976054 0.001281921 -389.47725 0 Loop time of 0.265418 on 1 procs for 405 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 = -389.477216448 -389.477251327 -389.477251327 Force two-norm initial, final = 0.0995305 2.79828e-06 Force max component initial, final = 0.0786317 1.66026e-06 Final line search alpha, max atom move = 1 1.66026e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22174 | 0.22174 | 0.22174 | 0.0 | 83.54 Neigh | 0.004926 | 0.004926 | 0.004926 | 0.0 | 1.86 Comm | 0.0090821 | 0.0090821 | 0.0090821 | 0.0 | 3.42 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.14 Other | | 0.02924 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14573 ave 14573 max 14573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14573 Ave neighs/atom = 125.629 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 : 1386668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386668 -389.47356 -389.47356 34.148191 3.8109356 56.007076 42.626561 -389.47356 0 1386700 -389.47359 -389.47359 0.56139797 4.8684827 -4.0887035 0.9044147 -389.47359 0 1386800 -389.4736 -389.4736 -0.035146817 -0.1071714 0.014916034 -0.013185085 -389.4736 0 1386900 -389.4736 -389.4736 -0.026260187 -0.0062390051 -0.033351722 -0.039189835 -389.4736 0 1387000 -389.4736 -389.4736 -0.022278049 -0.02299974 0.039491668 -0.083326076 -389.4736 0 1387100 -389.4736 -389.4736 -0.0011666635 0.020866481 -0.0010590378 -0.023307434 -389.4736 0 1387107 -389.4736 -389.4736 -0.017754398 -0.017973536 -0.017844543 -0.017445114 -389.4736 0 Loop time of 0.284246 on 1 procs for 439 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.473561759 -389.473596261 -389.473596261 Force two-norm initial, final = 0.08624 3.72693e-05 Force max component initial, final = 0.0676231 2.17032e-05 Final line search alpha, max atom move = 1 2.17032e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24124 | 0.24124 | 0.24124 | 0.0 | 84.87 Neigh | 0.0016978 | 0.0016978 | 0.0016978 | 0.0 | 0.60 Comm | 0.0094662 | 0.0094662 | 0.0094662 | 0.0 | 3.33 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.14 Other | | 0.03136 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14565 ave 14565 max 14565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14565 Ave neighs/atom = 125.56 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 : 1387107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387107 -389.46152 -389.46152 98.796964 66.168293 92.863479 137.35912 -389.46152 0 1387200 -389.46186 -389.46186 0.76095467 1.1613989 0.2479875 0.87347765 -389.46186 0 1387300 -389.46187 -389.46187 -0.12628302 -0.031727451 -0.22260828 -0.12451333 -389.46187 0 1387400 -389.46187 -389.46187 -0.022708022 0.054025968 -0.015727241 -0.10642279 -389.46187 0 1387500 -389.46187 -389.46187 0.018765109 0.0093427936 0.026377517 0.020575017 -389.46187 0 1387501 -389.46187 -389.46187 -0.0023904132 -0.0094209439 0.003091806 -0.00084210169 -389.46187 0 Loop time of 0.263075 on 1 procs for 394 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 = -389.46152121 -389.461865448 -389.461865448 Force two-norm initial, final = 0.220257 1.33848e-05 Force max component initial, final = 0.165856 1.13774e-05 Final line search alpha, max atom move = 1 1.13774e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2053 | 0.2053 | 0.2053 | 0.0 | 78.04 Neigh | 0.021787 | 0.021787 | 0.021787 | 0.0 | 8.28 Comm | 0.0095768 | 0.0095768 | 0.0095768 | 0.0 | 3.64 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.03 Modify | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.13 Other | | 0.02601 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14557 ave 14557 max 14557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14557 Ave neighs/atom = 125.491 Neighbor list builds = 60 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387501 -389.44271 -389.44271 164.82824 133.91224 140.36443 220.20803 -389.44271 0 1387600 -389.44371 -389.44371 -0.15408745 0.080641058 -0.49521136 -0.047692049 -389.44371 0 1387700 -389.44371 -389.44371 0.16612797 0.0082328692 0.40965589 0.080495161 -389.44371 0 1387800 -389.44371 -389.44371 0.14109968 0.40060616 0.20535256 -0.18265968 -389.44371 0 1387900 -389.44371 -389.44371 -0.008556864 0.098418845 -0.088339031 -0.035750406 -389.44371 0 1388000 -389.44371 -389.44371 -0.00037942578 -0.0016564258 0.0057533166 -0.0052351682 -389.44371 0 1388083 -389.44371 -389.44371 8.5786104e-05 6.42033e-05 0.00013551214 5.7642873e-05 -389.44371 0 Loop time of 0.3923 on 1 procs for 582 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442713338 -389.443706435 -389.443706435 Force two-norm initial, final = 0.362754 1.97299e-07 Force max component initial, final = 0.265934 1.63686e-07 Final line search alpha, max atom move = 1 1.63686e-07 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31843 | 0.31843 | 0.31843 | 0.0 | 81.17 Neigh | 0.018793 | 0.018793 | 0.018793 | 0.0 | 4.79 Comm | 0.013643 | 0.013643 | 0.013643 | 0.0 | 3.48 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.15 Other | | 0.04078 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14525 ave 14525 max 14525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14525 Ave neighs/atom = 125.216 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 : 1388083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388083 -389.42122 -389.42122 229.01466 216.31241 197.71851 273.01305 -389.42122 0 1388100 -389.42281 -389.42281 -16.447792 -24.9643 -29.357852 4.9787752 -389.42281 0 1388200 -389.42309 -389.42309 -4.9349428 -5.7129566 -4.3273624 -4.7645093 -389.42309 0 1388300 -389.4231 -389.4231 0.15288584 0.27321514 -0.044459889 0.22990227 -389.4231 0 1388400 -389.4231 -389.4231 0.10399268 0.20591695 0.35878758 -0.2527265 -389.4231 0 1388500 -389.4231 -389.4231 -0.070889784 0.04229848 -0.21951485 -0.035452982 -389.4231 0 1388600 -389.4231 -389.4231 -0.0091587041 -0.0031856789 -0.0097151871 -0.014575246 -389.4231 0 1388614 -389.4231 -389.4231 -0.022729369 -0.019859229 -0.025802746 -0.022526132 -389.4231 0 Loop time of 0.356987 on 1 procs for 531 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 = -389.421222716 -389.423095361 -389.423095361 Force two-norm initial, final = 0.495375 5.68734e-05 Force max component initial, final = 0.329794 3.11792e-05 Final line search alpha, max atom move = 1 3.11792e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27958 | 0.27958 | 0.27958 | 0.0 | 78.32 Neigh | 0.029106 | 0.029106 | 0.029106 | 0.0 | 8.15 Comm | 0.012848 | 0.012848 | 0.012848 | 0.0 | 3.60 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.13 Other | | 0.03487 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 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 : 1388614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388614 -389.40261 -389.40261 281.56443 293.32037 245.63435 305.73858 -389.40261 0 1388700 -389.40528 -389.40528 -3.0749235 -4.2283337 -8.3066422 3.3102055 -389.40528 0 1388800 -389.40532 -389.40532 -0.028036672 -0.063057277 -0.052265952 0.031213214 -389.40532 0 1388900 -389.40532 -389.40532 -0.046549173 -0.084134599 -0.0022938017 -0.05321912 -389.40532 0 1389000 -389.40532 -389.40532 -0.0095202113 -0.0042253938 0.015652943 -0.039988183 -389.40532 0 1389100 -389.40532 -389.40532 -0.00079868733 -0.00073617516 -0.00083023684 -0.00082964998 -389.40532 0 1389200 -389.40532 -389.40532 -4.2470491e-08 -3.752967e-08 -6.8165059e-08 -2.1716745e-08 -389.40532 0 1389224 -389.40532 -389.40532 -1.8959839e-07 -1.9445079e-07 -1.7081246e-07 -2.0353191e-07 -389.40532 0 Loop time of 0.384085 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 = -389.402614901 -389.405317765 -389.405317765 Force two-norm initial, final = 0.605329 4.34487e-10 Force max component initial, final = 0.369477 2.46022e-10 Final line search alpha, max atom move = 1 2.46022e-10 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3112 | 0.3112 | 0.3112 | 0.0 | 81.02 Neigh | 0.02019 | 0.02019 | 0.02019 | 0.0 | 5.26 Comm | 0.013401 | 0.013401 | 0.013401 | 0.0 | 3.49 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.03 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.12 Other | | 0.03871 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14508 ave 14508 max 14508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14508 Ave neighs/atom = 125.069 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 : 1389224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389224 -389.39001 -389.39001 253.63248 254.0192 222.54063 284.33761 -389.39001 0 1389300 -389.39241 -389.39241 3.9363943 -0.30013346 8.86476 3.2445563 -389.39241 0 1389400 -389.39251 -389.39251 0.30707413 0.44035338 0.14575505 0.33511396 -389.39251 0 1389500 -389.39251 -389.39251 0.051250467 -0.41243907 0.69701748 -0.13082701 -389.39251 0 1389600 -389.39251 -389.39251 0.10360266 0.35562251 -0.014501583 -0.030312938 -389.39251 0 1389700 -389.39251 -389.39251 0.00051531893 -0.00029187122 -0.00060119193 0.0024390199 -389.39251 0 1389702 -389.39251 -389.39251 -0.0056968788 0.0016444878 -0.0065163189 -0.012218805 -389.39251 0 Loop time of 0.309591 on 1 procs for 478 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 = -389.390005443 -389.392508878 -389.392508878 Force two-norm initial, final = 0.54794 1.75183e-05 Force max component initial, final = 0.343797 1.47766e-05 Final line search alpha, max atom move = 1 1.47766e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24248 | 0.24248 | 0.24248 | 0.0 | 78.32 Neigh | 0.02479 | 0.02479 | 0.02479 | 0.0 | 8.01 Comm | 0.011197 | 0.011197 | 0.011197 | 0.0 | 3.62 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.13 Other | | 0.03065 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14508 ave 14508 max 14508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14508 Ave neighs/atom = 125.069 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 : 1389702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389702 -389.3799 -389.3799 182.7758 143.76253 175.48621 229.07866 -389.3799 0 1389800 -389.38171 -389.38171 1.8069764 -1.0153197 5.0254617 1.4107872 -389.38171 0 1389900 -389.38172 -389.38172 -0.046384613 -0.040717733 -0.051885087 -0.046551018 -389.38172 0 1390000 -389.38172 -389.38172 0.0062647558 -0.060925706 -0.015998815 0.095718788 -389.38172 0 1390100 -389.38172 -389.38172 -0.0011693076 -0.00073691086 -0.0011578059 -0.0016132061 -389.38172 0 1390200 -389.38172 -389.38172 -2.1324949e-06 -5.3689473e-06 -1.9746918e-06 9.4615445e-07 -389.38172 0 1390300 -389.38172 -389.38172 1.6227042e-06 7.0562317e-07 1.6541584e-06 2.5083311e-06 -389.38172 0 1390400 -389.38172 -389.38172 -1.0853587e-09 -1.6701723e-09 -1.1023714e-09 -4.8353245e-10 -389.38172 0 1390414 -389.38172 -389.38172 -2.3428967e-09 2.6994935e-10 -2.4523518e-09 -4.8462876e-09 -389.38172 0 Loop time of 0.452033 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.379898797 -389.381720459 -389.381720459 Force two-norm initial, final = 0.404634 8.2153e-12 Force max component initial, final = 0.277119 5.863e-12 Final line search alpha, max atom move = 1 5.863e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35876 | 0.35876 | 0.35876 | 0.0 | 79.37 Neigh | 0.031174 | 0.031174 | 0.031174 | 0.0 | 6.90 Comm | 0.016187 | 0.016187 | 0.016187 | 0.0 | 3.58 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.13 Other | | 0.04521 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 1390414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390414 -389.36786 -389.36786 112.37056 30.428322 139.7888 166.89457 -389.36786 0 1390500 -389.3691 -389.3691 17.90519 24.161939 11.348953 18.204676 -389.3691 0 1390600 -389.36911 -389.36911 0.088055476 0.23304069 -0.051476323 0.082602057 -389.36911 0 1390700 -389.36911 -389.36911 0.036552843 0.011517375 0.07829881 0.019842343 -389.36911 0 1390800 -389.36911 -389.36911 -0.0058682046 0.095904398 -0.049256209 -0.064252803 -389.36911 0 1390862 -389.36911 -389.36911 0.00053494458 0.00059026695 0.00085131759 0.00016324922 -389.36911 0 Loop time of 0.264827 on 1 procs for 448 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 = -389.367858339 -389.369114936 -389.369114936 Force two-norm initial, final = 0.281231 1.43667e-06 Force max component initial, final = 0.201971 1.03041e-06 Final line search alpha, max atom move = 1 1.03041e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22154 | 0.22154 | 0.22154 | 0.0 | 83.66 Neigh | 0.0062315 | 0.0062315 | 0.0062315 | 0.0 | 2.35 Comm | 0.0090725 | 0.0090725 | 0.0090725 | 0.0 | 3.43 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.02 Modify | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.14 Other | | 0.02753 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390862 -389.35306 -389.35306 113.04481 37.087334 154.30952 147.73758 -389.35306 0 1390900 -389.35415 -389.35415 -1.8371201 -2.4296743 -3.8787465 0.7970604 -389.35415 0 1391000 -389.35427 -389.35427 -0.80042815 3.046251 -6.732335 1.2847995 -389.35427 0 1391100 -389.35427 -389.35427 -0.21095295 -0.23272402 -0.20089645 -0.19923838 -389.35427 0 1391200 -389.35427 -389.35427 -0.0047413514 -0.012319802 -0.0025584408 0.00065418846 -389.35427 0 1391287 -389.35427 -389.35427 8.7942919e-05 9.1110476e-05 8.0115127e-05 9.2603154e-05 -389.35427 0 Loop time of 0.272098 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 = -389.353057489 -389.35427138 -389.35427138 Force two-norm initial, final = 0.277241 2.04985e-07 Force max component initial, final = 0.186794 1.12097e-07 Final line search alpha, max atom move = 1 1.12097e-07 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21144 | 0.21144 | 0.21144 | 0.0 | 77.71 Neigh | 0.023887 | 0.023887 | 0.023887 | 0.0 | 8.78 Comm | 0.0099857 | 0.0099857 | 0.0099857 | 0.0 | 3.67 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.14 Other | | 0.02635 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14468 ave 14468 max 14468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14468 Ave neighs/atom = 124.724 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 : 1391287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391287 -389.33761 -389.33761 119.53956 63.573813 156.88003 138.16485 -389.33761 0 1391300 -389.33846 -389.33846 13.010894 5.1437167 18.710049 15.178915 -389.33846 0 1391400 -389.33878 -389.33878 8.7883397 10.388717 7.0227805 8.9535211 -389.33878 0 1391500 -389.33879 -389.33879 0.71382142 0.79811285 0.75804249 0.58530892 -389.33879 0 1391600 -389.33879 -389.33879 0.14974135 0.021802816 0.066211497 0.36120975 -389.33879 0 1391700 -389.33879 -389.33879 -0.0035804107 -0.010299764 -0.02032167 0.019880201 -389.33879 0 1391800 -389.33879 -389.33879 0.0026199762 0.0079860735 -0.0096929836 0.0095668388 -389.33879 0 1391900 -389.33879 -389.33879 0.00023203017 -0.00055266271 0.0020337728 -0.00078501962 -389.33879 0 1391953 -389.33879 -389.33879 -0.002001278 -0.0016001906 -0.0022057157 -0.0021979278 -389.33879 0 Loop time of 0.424235 on 1 procs for 666 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.337612666 -389.338787194 -389.338787194 Force two-norm initial, final = 0.27807 4.5499e-06 Force max component initial, final = 0.189965 2.67153e-06 Final line search alpha, max atom move = 1 2.67153e-06 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34547 | 0.34547 | 0.34547 | 0.0 | 81.43 Neigh | 0.019133 | 0.019133 | 0.019133 | 0.0 | 4.51 Comm | 0.014878 | 0.014878 | 0.014878 | 0.0 | 3.51 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.13 Other | | 0.04408 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 1391953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391953 -389.32309 -389.32309 126.23788 106.99104 132.1601 139.5625 -389.32309 0 1392000 -389.32412 -389.32412 -1.4258304 -7.0972881 0.82912065 1.9906761 -389.32412 0 1392100 -389.32424 -389.32424 0.93759545 0.61516647 1.7319171 0.46570282 -389.32424 0 1392200 -389.32424 -389.32424 0.035698432 -0.37167339 0.49810186 -0.01933318 -389.32424 0 1392300 -389.32425 -389.32425 -0.12475801 0.20759386 -0.59071814 0.0088502615 -389.32425 0 1392400 -389.32425 -389.32425 0.02893456 -0.043318482 0.079999693 0.05012247 -389.32425 0 1392500 -389.32425 -389.32425 0.014114368 0.035731945 0.044785363 -0.038174203 -389.32425 0 1392600 -389.32425 -389.32425 0.048015577 0.049282419 0.045195085 0.049569227 -389.32425 0 1392700 -389.32425 -389.32425 -0.0014627229 -0.021160699 -0.0097617875 0.026534318 -389.32425 0 1392800 -389.32425 -389.32425 -9.135942e-05 -0.00012841379 -0.00012438547 -2.1278994e-05 -389.32425 0 1392808 -389.32425 -389.32425 0.0001119056 0.00010724925 9.9901402e-05 0.00012856613 -389.32425 0 Loop time of 0.529419 on 1 procs for 855 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 = -389.323091092 -389.324245521 -389.324245521 Force two-norm initial, final = 0.278021 2.47507e-07 Force max component initial, final = 0.169054 1.55727e-07 Final line search alpha, max atom move = 1 1.55727e-07 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42929 | 0.42929 | 0.42929 | 0.0 | 81.09 Neigh | 0.027257 | 0.027257 | 0.027257 | 0.0 | 5.15 Comm | 0.018432 | 0.018432 | 0.018432 | 0.0 | 3.48 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.03 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.14 Other | | 0.05353 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 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 : 1392808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392808 -389.31139 -389.31139 153.60161 183.287 104.77117 172.74664 -389.31139 0 1392900 -389.31278 -389.31278 -3.6234972 -3.3645639 -3.9539796 -3.5519481 -389.31278 0 1393000 -389.31286 -389.31286 -4.1971833 -1.0465814 -7.1935186 -4.3514499 -389.31286 0 1393100 -389.31287 -389.31287 -3.8787309 -4.0546575 -6.0241581 -1.5573771 -389.31287 0 1393200 -389.31288 -389.31288 0.10901014 -1.4565519 3.3089085 -1.5253262 -389.31288 0 1393300 -389.31288 -389.31288 -0.36345428 -0.46135523 -0.38856867 -0.24043895 -389.31288 0 1393400 -389.31288 -389.31288 -0.087740109 -0.16900547 -0.21974272 0.12552786 -389.31288 0 1393500 -389.31288 -389.31288 0.021074043 0.038044683 0.018059904 0.0071175414 -389.31288 0 1393542 -389.31288 -389.31288 -0.0017928763 -0.0023271919 -0.0022830401 -0.00076839678 -389.31288 0 Loop time of 0.479384 on 1 procs for 734 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.311385649 -389.312878745 -389.312878745 Force two-norm initial, final = 0.339159 1.20064e-05 Force max component initial, final = 0.222105 3.17443e-06 Final line search alpha, max atom move = 1 3.17443e-06 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37433 | 0.37433 | 0.37433 | 0.0 | 78.09 Neigh | 0.04028 | 0.04028 | 0.04028 | 0.0 | 8.40 Comm | 0.017266 | 0.017266 | 0.017266 | 0.0 | 3.60 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.12 Other | | 0.04681 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 120 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 : 1393542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393542 -389.30656 -389.30656 226.95666 304.10902 105.35044 271.41052 -389.30656 0 1393600 -389.30881 -389.30881 22.462291 22.091417 22.094725 23.200731 -389.30881 0 1393700 -389.30934 -389.30934 27.68803 21.814701 37.821245 23.428143 -389.30934 0 1393800 -389.30936 -389.30936 -0.750024 -2.5666435 0.44672859 -0.13015713 -389.30936 0 1393900 -389.30936 -389.30936 -0.0075272878 -0.013916425 -0.011416897 0.0027514594 -389.30936 0 1394000 -389.30936 -389.30936 0.0005773846 0.0005001469 0.00061140652 0.00062060037 -389.30936 0 1394045 -389.30936 -389.30936 -0.00074797482 -0.00073486712 -0.00071614624 -0.0007929111 -389.30936 0 Loop time of 0.325498 on 1 procs for 503 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 = -389.306561951 -389.309360715 -389.309360715 Force two-norm initial, final = 0.516832 1.57517e-06 Force max component initial, final = 0.368709 9.61124e-07 Final line search alpha, max atom move = 1 9.61124e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25139 | 0.25139 | 0.25139 | 0.0 | 77.23 Neigh | 0.030398 | 0.030398 | 0.030398 | 0.0 | 9.34 Comm | 0.011958 | 0.011958 | 0.011958 | 0.0 | 3.67 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.13 Other | | 0.03124 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 96 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 : 1394045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394045 -389.31416 -389.31416 248.63234 320.27127 70.089544 355.5362 -389.31416 0 1394100 -389.31638 -389.31638 29.19394 29.653343 30.226222 27.702255 -389.31638 0 1394200 -389.31676 -389.31676 1.3595089 3.4742515 -0.58633622 1.1906114 -389.31676 0 1394300 -389.31678 -389.31678 0.70351837 0.72000175 0.77069875 0.6198546 -389.31678 0 1394400 -389.31678 -389.31678 0.067920496 -0.45996282 -0.1902457 0.85397001 -389.31678 0 1394500 -389.31678 -389.31678 -0.0048723595 -0.021898409 -0.015175464 0.022456795 -389.31678 0 1394600 -389.31678 -389.31678 -0.016880922 -0.033584537 -0.017114193 5.5963002e-05 -389.31678 0 1394629 -389.31678 -389.31678 0.015300884 0.048022399 0.012649514 -0.014769261 -389.31678 0 Loop time of 0.379082 on 1 procs for 584 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 = -389.314155527 -389.316777192 -389.316777192 Force two-norm initial, final = 0.591408 6.4939e-05 Force max component initial, final = 0.4314 5.82988e-05 Final line search alpha, max atom move = 1 5.82988e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31001 | 0.31001 | 0.31001 | 0.0 | 81.78 Neigh | 0.015049 | 0.015049 | 0.015049 | 0.0 | 3.97 Comm | 0.013344 | 0.013344 | 0.013344 | 0.0 | 3.52 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.14 Other | | 0.04006 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 49 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394629 -389.32543 -389.32543 85.241426 52.788964 8.7258713 194.20944 -389.32543 0 1394700 -389.32579 -389.32579 4.263449 -1.096425 9.8012022 4.08557 -389.32579 0 1394800 -389.32581 -389.32581 0.60692319 1.0590814 0.33027351 0.43141469 -389.32581 0 1394900 -389.32581 -389.32581 0.10418619 0.097030663 0.10515919 0.11036871 -389.32581 0 1395000 -389.32581 -389.32581 -0.17591817 -0.10804596 -0.23034871 -0.18935985 -389.32581 0 1395100 -389.32581 -389.32581 -0.069338217 -0.17638482 -0.0052057928 -0.026424037 -389.32581 0 1395200 -389.32581 -389.32581 -0.085448802 0.016787917 -0.18746002 -0.085674298 -389.32581 0 1395300 -389.32581 -389.32581 -0.14469118 -0.099033762 -0.22928343 -0.10575635 -389.32581 0 1395400 -389.32581 -389.32581 0.13936163 0.12558271 0.15182659 0.1406756 -389.32581 0 1395481 -389.32581 -389.32581 0.00051823934 -0.00010602687 -0.00046513179 0.0021258767 -389.32581 0 Loop time of 0.514793 on 1 procs for 852 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 = -389.325434372 -389.32581294 -389.32581294 Force two-norm initial, final = 0.24616 2.92726e-06 Force max component initial, final = 0.235801 2.58075e-06 Final line search alpha, max atom move = 1 2.58075e-06 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42324 | 0.42324 | 0.42324 | 0.0 | 82.22 Neigh | 0.019697 | 0.019697 | 0.019697 | 0.0 | 3.83 Comm | 0.017884 | 0.017884 | 0.017884 | 0.0 | 3.47 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.14 Other | | 0.05311 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 1395481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395481 -389.33002 -389.33002 20.153394 10.352132 -2.2385395 52.34659 -389.33002 0 1395500 -389.33004 -389.33004 7.1987524 8.7461645 5.7578741 7.0922187 -389.33004 0 1395600 -389.33005 -389.33005 -0.93297691 -0.86238947 -0.93247608 -1.0040652 -389.33005 0 1395700 -389.33005 -389.33005 -1.0646709 -1.0664883 -0.97989784 -1.1476264 -389.33005 0 1395800 -389.33005 -389.33005 -0.74057526 -0.92074309 -0.40059223 -0.90039046 -389.33005 0 1395900 -389.33005 -389.33005 -0.32632611 -0.31695246 -0.42218096 -0.23984491 -389.33005 0 1396000 -389.33005 -389.33005 -0.0010982122 0.0010284025 -0.005134469 0.00081142987 -389.33005 0 1396097 -389.33005 -389.33005 0.00017935184 6.0896983e-05 0.0004996157 -2.2457173e-05 -389.33005 0 Loop time of 0.37137 on 1 procs for 616 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 = -389.330024916 -389.330047517 -389.330047517 Force two-norm initial, final = 0.0652673 2.73081e-06 Force max component initial, final = 0.0635681 6.06759e-07 Final line search alpha, max atom move = 1 6.06759e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31412 | 0.31412 | 0.31412 | 0.0 | 84.58 Neigh | 0.0042379 | 0.0042379 | 0.0042379 | 0.0 | 1.14 Comm | 0.012531 | 0.012531 | 0.012531 | 0.0 | 3.37 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.15 Other | | 0.03983 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 1396097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396097 -389.32861 -389.32861 -15.958054 -1.0472929 -3.4353394 -43.391531 -389.32861 0 1396100 -389.32861 -389.32861 1.4768745 -0.46671523 -0.18570889 5.0830477 -389.32861 0 1396200 -389.32863 -389.32863 0.0061629369 0.022897606 0.053341219 -0.057750014 -389.32863 0 1396300 -389.32863 -389.32863 -0.019818398 -0.0218176 -0.019451085 -0.018186511 -389.32863 0 1396322 -389.32863 -389.32863 -5.0617377e-05 -0.00073966163 -0.00017049248 0.00075830198 -389.32863 0 Loop time of 0.151478 on 1 procs for 225 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 = -389.328612047 -389.328626492 -389.328626492 Force two-norm initial, final = 0.0531501 2.08547e-06 Force max component initial, final = 0.0526953 9.20927e-07 Final line search alpha, max atom move = 1 9.20927e-07 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12294 | 0.12294 | 0.12294 | 0.0 | 81.16 Neigh | 0.0061147 | 0.0061147 | 0.0061147 | 0.0 | 4.04 Comm | 0.0054801 | 0.0054801 | 0.0054801 | 0.0 | 3.62 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.03 Modify | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.15 Other | | 0.01667 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396322 -389.32134 -389.32134 -37.120525 -9.9229383 -6.4399993 -94.998638 -389.32134 0 1396400 -389.32143 -389.32143 -0.73557906 0.0046436704 -1.4679187 -0.74346215 -389.32143 0 1396500 -389.32143 -389.32143 -0.55746658 -0.51088872 -0.56428467 -0.59722636 -389.32143 0 1396600 -389.32143 -389.32143 -5.2933041e-05 -0.073775929 0.051490409 0.02212672 -389.32143 0 1396700 -389.32143 -389.32143 0.0049813946 -0.011664596 0.018558797 0.0080499824 -389.32143 0 1396737 -389.32143 -389.32143 2.1094603e-06 -0.00052423557 0.00036481703 0.00016574692 -389.32143 0 Loop time of 0.244912 on 1 procs for 415 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 = -389.321339091 -389.321426776 -389.321426776 Force two-norm initial, final = 0.117009 9.36609e-07 Force max component initial, final = 0.115364 6.36541e-07 Final line search alpha, max atom move = 1 6.36541e-07 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19844 | 0.19844 | 0.19844 | 0.0 | 81.03 Neigh | 0.012456 | 0.012456 | 0.012456 | 0.0 | 5.09 Comm | 0.0087337 | 0.0087337 | 0.0087337 | 0.0 | 3.57 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.13 Other | | 0.02491 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 1396737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396737 -389.30962 -389.30962 -122.55926 -143.82044 -33.855705 -190.00163 -389.30962 0 1396800 -389.31018 -389.31018 0.19135055 -17.548895 26.636524 -8.5135772 -389.31018 0 1396900 -389.31026 -389.31026 0.85330311 0.6881301 0.56557653 1.3062027 -389.31026 0 1397000 -389.31026 -389.31026 0.33331063 0.52910937 0.049807672 0.42101485 -389.31026 0 1397100 -389.31026 -389.31026 0.21357289 0.24049764 1.4727604 -1.0725393 -389.31026 0 1397200 -389.31026 -389.31026 -0.0024470711 0.0015675552 -0.012552357 0.003643588 -389.31026 0 1397251 -389.31026 -389.31026 -1.7973616e-06 1.1570514e-05 1.9866597e-05 -3.6829196e-05 -389.31026 0 Loop time of 0.308573 on 1 procs for 514 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 = -389.309620919 -389.310260034 -389.310260034 Force two-norm initial, final = 0.294475 6.91101e-08 Force max component initial, final = 0.230715 4.47266e-08 Final line search alpha, max atom move = 1 4.47266e-08 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25092 | 0.25092 | 0.25092 | 0.0 | 81.32 Neigh | 0.015 | 0.015 | 0.015 | 0.0 | 4.86 Comm | 0.010758 | 0.010758 | 0.010758 | 0.0 | 3.49 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.13 Other | | 0.03143 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 1397251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397251 -389.30165 -389.30165 -260.85967 -344.60702 -94.193671 -343.77832 -389.30165 0 1397300 -389.3048 -389.3048 -32.37 -34.321531 -34.117861 -28.670607 -389.3048 0 1397400 -389.30613 -389.30613 0.89243474 -1.6253967 15.349508 -11.046807 -389.30613 0 1397500 -389.30634 -389.30634 65.386343 4.6111217 110.64511 80.902801 -389.30634 0 1397600 -389.30642 -389.30642 0.46567604 -0.44316445 0.39939962 1.4407929 -389.30642 0 1397700 -389.30642 -389.30642 0.21032838 0.29499291 0.19880221 0.13719003 -389.30642 0 1397800 -389.30642 -389.30642 0.10727669 0.079089448 0.052423914 0.19031672 -389.30642 0 1397900 -389.30642 -389.30642 0.012488121 -0.022223132 -0.016947356 0.076634851 -389.30642 0 1398000 -389.30642 -389.30642 -0.0039401384 -0.004380929 -0.0038386629 -0.0036008232 -389.30642 0 1398076 -389.30642 -389.30642 -3.2568495e-06 -3.5007739e-06 3.0718951e-06 -9.3416698e-06 -389.30642 0 Loop time of 0.537381 on 1 procs for 825 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 = -389.301654446 -389.306418682 -389.306418682 Force two-norm initial, final = 0.606527 1.05883e-07 Force max component initial, final = 0.418309 2.07878e-08 Final line search alpha, max atom move = 1 2.07878e-08 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41755 | 0.41755 | 0.41755 | 0.0 | 77.70 Neigh | 0.045421 | 0.045421 | 0.045421 | 0.0 | 8.45 Comm | 0.019584 | 0.019584 | 0.019584 | 0.0 | 3.64 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.13 Other | | 0.054 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14409 ave 14409 max 14409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14409 Ave neighs/atom = 124.216 Neighbor list builds = 142 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 : 1398076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398076 -389.31145 -389.31145 -258.9778 -254.42571 -130.58111 -391.92658 -389.31145 0 1398100 -389.31392 -389.31392 2.8184429 -26.387345 43.483461 -8.6407872 -389.31392 0 1398200 -389.31523 -389.31523 29.490991 15.510444 76.318502 -3.3559736 -389.31523 0 1398300 -389.3156 -389.3156 -0.48458895 -1.543749 -0.044450413 0.13443254 -389.3156 0 1398400 -389.3156 -389.3156 0.10513296 0.068312303 0.14871734 0.098369228 -389.3156 0 1398500 -389.3156 -389.3156 0.01401172 0.0099239773 0.024245286 0.007865897 -389.3156 0 1398600 -389.3156 -389.3156 -0.0027064611 -0.0096910807 0.014192422 -0.012620725 -389.3156 0 1398678 -389.3156 -389.3156 -0.00012785467 -0.00012957951 -0.0001324767 -0.00012150779 -389.3156 0 Loop time of 0.388565 on 1 procs for 602 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.311446202 -389.315602423 -389.315602423 Force two-norm initial, final = 0.595195 3.07753e-07 Force max component initial, final = 0.475146 1.60426e-07 Final line search alpha, max atom move = 1 1.60426e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30479 | 0.30479 | 0.30479 | 0.0 | 78.44 Neigh | 0.029772 | 0.029772 | 0.029772 | 0.0 | 7.66 Comm | 0.01413 | 0.01413 | 0.01413 | 0.0 | 3.64 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.13 Other | | 0.03925 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 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 : 1398678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398678 -389.3275 -389.3275 -214.99502 -148.85942 -146.57767 -349.54796 -389.3275 0 1398700 -389.32913 -389.32913 -19.029461 2.8937768 -0.48426548 -59.497894 -389.32913 0 1398800 -389.32995 -389.32995 2.2307235 -4.3586407 7.8756813 3.17513 -389.32995 0 1398900 -389.32998 -389.32998 1.351471 1.4007951 1.3180218 1.3355962 -389.32998 0 1399000 -389.32998 -389.32998 -0.48987469 -0.59243654 -0.44425849 -0.43292904 -389.32998 0 1399100 -389.32998 -389.32998 -0.07911805 -0.11885442 -0.088424182 -0.030075553 -389.32998 0 1399200 -389.32998 -389.32998 -0.076958449 -0.093683917 -0.071331046 -0.065860385 -389.32998 0 1399300 -389.32998 -389.32998 -0.085229259 -0.09603831 -0.091045263 -0.068604203 -389.32998 0 1399400 -389.32998 -389.32998 0.024988032 0.072072027 -0.0057759263 0.0086679951 -389.32998 0 1399500 -389.32998 -389.32998 0.00046432417 0.00098428571 0.00040142986 7.256925e-06 -389.32998 0 1399600 -389.32998 -389.32998 -1.4530495e-05 -2.0512913e-05 -1.4861435e-05 -8.2171361e-06 -389.32998 0 1399670 -389.32998 -389.32998 1.3898077e-07 -3.6664237e-07 1.4868548e-06 -7.0327015e-07 -389.32998 0 Loop time of 0.591031 on 1 procs for 992 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 = -389.327501038 -389.329977056 -389.329977056 Force two-norm initial, final = 0.50243 2.08635e-09 Force max component initial, final = 0.423397 1.79996e-09 Final line search alpha, max atom move = 1 1.79996e-09 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48325 | 0.48325 | 0.48325 | 0.0 | 81.76 Neigh | 0.02593 | 0.02593 | 0.02593 | 0.0 | 4.39 Comm | 0.020708 | 0.020708 | 0.020708 | 0.0 | 3.50 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.03 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.13 Other | | 0.06015 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14438 Ave neighs/atom = 124.466 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 : 1399670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399670 -389.34381 -389.34381 -213.24401 -100.92851 -179.32904 -359.47448 -389.34381 0 1399700 -389.34581 -389.34581 -54.893988 -43.066635 -51.039323 -70.576005 -389.34581 0 1399800 -389.34622 -389.34622 -3.3094722 -1.40849 -4.6606598 -3.8592669 -389.34622 0 1399900 -389.34622 -389.34622 0.88946512 1.4486498 0.57989372 0.63985186 -389.34622 0 1400000 -389.34622 -389.34622 0.001218457 0.0097551363 -0.017889886 0.01179012 -389.34622 0 1400005 -389.34622 -389.34622 -0.049140869 -0.062315198 -0.042412198 -0.042695212 -389.34622 0 Loop time of 0.221035 on 1 procs for 335 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 = -389.343814515 -389.346222387 -389.346222387 Force two-norm initial, final = 0.512601 0.000106433 Force max component initial, final = 0.435182 7.53887e-05 Final line search alpha, max atom move = 1 7.53887e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16531 | 0.16531 | 0.16531 | 0.0 | 74.79 Neigh | 0.025887 | 0.025887 | 0.025887 | 0.0 | 11.71 Comm | 0.0084069 | 0.0084069 | 0.0084069 | 0.0 | 3.80 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.04 Modify | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.12 Other | | 0.02107 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 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 : 1400005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400005 -389.35983 -389.35983 -209.75474 -76.118769 -181.02611 -372.11935 -389.35983 0 1400100 -389.36228 -389.36228 6.3754983 -0.99415032 11.191469 8.929176 -389.36228 0 1400200 -389.36231 -389.36231 2.7503963 3.3000622 1.9958939 2.9552328 -389.36231 0 1400300 -389.36231 -389.36231 0.34205161 0.67373238 0.41045522 -0.058032771 -389.36231 0 1400400 -389.36231 -389.36231 -0.029433185 -0.01578091 -0.074105126 0.0015864807 -389.36231 0 1400452 -389.36231 -389.36231 -0.027308065 -0.010728804 -0.036846359 -0.03434903 -389.36231 0 Loop time of 0.287825 on 1 procs for 447 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.35982801 -389.362307652 -389.362307652 Force two-norm initial, final = 0.521907 7.00549e-05 Force max component initial, final = 0.450277 4.45716e-05 Final line search alpha, max atom move = 1 4.45716e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22395 | 0.22395 | 0.22395 | 0.0 | 77.81 Neigh | 0.024028 | 0.024028 | 0.024028 | 0.0 | 8.35 Comm | 0.010605 | 0.010605 | 0.010605 | 0.0 | 3.68 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.13 Other | | 0.02879 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14502 Ave neighs/atom = 125.017 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 : 1400452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400452 -389.37371 -389.37371 -200.70395 -65.172991 -160.13883 -376.80001 -389.37371 0 1400500 -389.37612 -389.37612 36.980739 43.536398 39.375635 28.030182 -389.37612 0 1400600 -389.37633 -389.37633 -0.61777435 -4.9325963 -1.3505559 4.4298292 -389.37633 0 1400700 -389.37633 -389.37633 -0.031860855 0.32599391 -0.56575386 0.14417739 -389.37633 0 1400800 -389.37633 -389.37633 0.21518573 0.23694837 0.18100462 0.2276042 -389.37633 0 1400900 -389.37633 -389.37633 6.6315966e-06 -4.5428152e-05 -9.4464123e-05 0.00015978707 -389.37633 0 1400956 -389.37633 -389.37633 -4.4430403e-07 -8.1313695e-06 -1.5451176e-05 2.2249634e-05 -389.37633 0 Loop time of 0.341886 on 1 procs for 504 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 = -389.373709068 -389.376333455 -389.376333455 Force two-norm initial, final = 0.515429 3.62881e-08 Force max component initial, final = 0.455744 2.69148e-08 Final line search alpha, max atom move = 1 2.69148e-08 Iterations, force evaluations = 504 1007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26616 | 0.26616 | 0.26616 | 0.0 | 77.85 Neigh | 0.026911 | 0.026911 | 0.026911 | 0.0 | 7.87 Comm | 0.0126 | 0.0126 | 0.0126 | 0.0 | 3.69 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.03 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.13 Other | | 0.03568 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14486 ave 14486 max 14486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14486 Ave neighs/atom = 124.879 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 : 1400956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400956 -389.38634 -389.38634 -315.36983 -186.31489 -173.52487 -586.26974 -389.38634 0 1401000 -389.39192 -389.39192 -13.406372 54.987563 -159.81968 64.613001 -389.39192 0 1401100 -389.39306 -389.39306 -13.032212 -16.198452 -15.065262 -7.8329226 -389.39306 0 1401200 -389.3931 -389.3931 0.8603539 1.1549015 1.1715737 0.25458653 -389.3931 0 1401300 -389.3931 -389.3931 0.39566036 0.48184843 0.47943537 0.22569727 -389.3931 0 1401400 -389.3931 -389.3931 -0.10307777 -0.098576602 -0.10330612 -0.10735058 -389.3931 0 1401500 -389.3931 -389.3931 -0.12314849 -0.15748113 -0.12961635 -0.082347994 -389.3931 0 1401527 -389.3931 -389.3931 0.018804299 0.018302551 0.012429062 0.025681285 -389.3931 0 Loop time of 0.373753 on 1 procs for 571 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 = -389.386344786 -389.393100434 -389.393100434 Force two-norm initial, final = 0.786971 4.6487e-05 Force max component initial, final = 0.7088 3.10604e-05 Final line search alpha, max atom move = 1 3.10604e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28294 | 0.28294 | 0.28294 | 0.0 | 75.70 Neigh | 0.03938 | 0.03938 | 0.03938 | 0.0 | 10.54 Comm | 0.014238 | 0.014238 | 0.014238 | 0.0 | 3.81 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.13 Other | | 0.03663 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14538 ave 14538 max 14538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14538 Ave neighs/atom = 125.328 Neighbor list builds = 125 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 : 1401527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401527 -389.41658 -389.41658 -471.09861 -349.86669 -222.71971 -840.70943 -389.41658 0 1401600 -389.42716 -389.42716 43.39988 34.055035 25.126182 71.018422 -389.42716 0 1401700 -389.4278 -389.4278 -0.16586029 -0.38359732 -0.066831973 -0.047151571 -389.4278 0 1401800 -389.42781 -389.42781 -0.52438118 0.076192494 -0.76090667 -0.88842938 -389.42781 0 1401900 -389.42781 -389.42781 -1.2767058 -1.3903545 -0.26745709 -2.1723059 -389.42781 0 1402000 -389.42781 -389.42781 -0.41035196 -0.33463609 0.0078280382 -0.90424784 -389.42781 0 1402100 -389.42781 -389.42781 -0.085701129 -0.076800637 -0.06109102 -0.11921173 -389.42781 0 1402200 -389.42781 -389.42781 -0.086585666 -0.13599345 -0.11849384 -0.0052697047 -389.42781 0 1402300 -389.42781 -389.42781 0.00019130988 0.0010463824 7.8345991e-05 -0.00055079878 -389.42781 0 1402392 -389.42781 -389.42781 3.0764511e-05 -0.00014862967 5.0267955e-05 0.00019065525 -389.42781 0 Loop time of 0.521258 on 1 procs for 865 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 = -389.416578581 -389.427807261 -389.427807261 Force two-norm initial, final = 1.14956 3.05398e-07 Force max component initial, final = 1.01551 2.30367e-07 Final line search alpha, max atom move = 1 2.30367e-07 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41304 | 0.41304 | 0.41304 | 0.0 | 79.24 Neigh | 0.037002 | 0.037002 | 0.037002 | 0.0 | 7.10 Comm | 0.0191 | 0.0191 | 0.0191 | 0.0 | 3.66 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.13 Other | | 0.05129 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 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 : 1402392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402392 -389.47055 -389.47055 -473.00849 -380.37907 -251.28783 -787.35856 -389.47055 0 1402400 -389.47549 -389.47549 55.300202 63.851244 71.082239 30.967124 -389.47549 0 1402500 -389.479 -389.479 -0.4263632 -2.6990461 0.85235133 0.5676052 -389.479 0 1402600 -389.47907 -389.47907 0.034420631 -0.69193589 0.83380511 -0.038607319 -389.47907 0 1402700 -389.47907 -389.47907 0.11567786 -0.56758442 0.66950614 0.24511184 -389.47907 0 1402800 -389.47907 -389.47907 -0.10801036 -0.059665175 -0.11172271 -0.15264318 -389.47907 0 1402900 -389.47907 -389.47907 -0.026152019 -0.044138731 -0.072811336 0.03849401 -389.47907 0 1403000 -389.47907 -389.47907 -0.01050022 -0.051731947 -0.018983066 0.039214353 -389.47907 0 1403050 -389.47907 -389.47907 -0.0034822853 0.0032963055 -0.0020010559 -0.011742105 -389.47907 0 Loop time of 0.411747 on 1 procs for 658 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.470549199 -389.479071855 -389.479071855 Force two-norm initial, final = 1.11798 3.57657e-05 Force max component initial, final = 0.950036 1.41692e-05 Final line search alpha, max atom move = 1 1.41692e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32439 | 0.32439 | 0.32439 | 0.0 | 78.78 Neigh | 0.030346 | 0.030346 | 0.030346 | 0.0 | 7.37 Comm | 0.014979 | 0.014979 | 0.014979 | 0.0 | 3.64 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.14 Other | | 0.04133 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 99 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 : 1403050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403050 -389.53001 -389.53001 -365.71024 -272.53467 -186.84647 -637.74957 -389.53001 0 1403100 -389.53509 -389.53509 -1.7400624 21.563581 -19.818704 -6.9650637 -389.53509 0 1403200 -389.53541 -389.53541 2.6201349 1.616588 3.7984216 2.445395 -389.53541 0 1403300 -389.53541 -389.53541 -0.42346514 -0.3598988 -0.66041137 -0.25008525 -389.53541 0 1403400 -389.53541 -389.53541 -0.085656281 0.11417718 -0.18528252 -0.18586351 -389.53541 0 1403500 -389.53541 -389.53541 -0.018085163 -0.0015496216 -0.046327766 -0.0063781012 -389.53541 0 1403600 -389.53541 -389.53541 -0.074448363 -0.11766165 -0.059837708 -0.045845733 -389.53541 0 1403700 -389.53541 -389.53541 -0.016427572 -0.010049618 -0.017757638 -0.02147546 -389.53541 0 1403800 -389.53541 -389.53541 0.071611128 0.10854214 0.04585949 0.060431753 -389.53541 0 1403841 -389.53541 -389.53541 -5.0521165e-05 -0.0015825442 0.00032780364 0.001103177 -389.53541 0 Loop time of 0.460527 on 1 procs for 791 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.53001115 -389.535410294 -389.535410294 Force two-norm initial, final = 0.885825 2.4161e-06 Force max component initial, final = 0.768873 1.90679e-06 Final line search alpha, max atom move = 1 1.90679e-06 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36974 | 0.36974 | 0.36974 | 0.0 | 80.29 Neigh | 0.02838 | 0.02838 | 0.02838 | 0.0 | 6.16 Comm | 0.016415 | 0.016415 | 0.016415 | 0.0 | 3.56 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.13 Other | | 0.04528 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 91 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 : 1403841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403841 -389.5823 -389.5823 -255.50203 -178.90795 -112.14858 -475.44957 -389.5823 0 1403900 -389.5852 -389.5852 7.4468154 15.709047 1.6018966 5.0295025 -389.5852 0 1404000 -389.5853 -389.5853 -0.226875 -1.5487936 2.4343638 -1.5661952 -389.5853 0 1404100 -389.5853 -389.5853 -0.077896448 -0.99036733 0.32467784 0.43200015 -389.5853 0 1404200 -389.5853 -389.5853 1.5547066 1.7031076 1.4918231 1.4691892 -389.5853 0 1404300 -389.5853 -389.5853 0.0056441632 -0.086967459 0.086104917 0.017795032 -389.5853 0 1404400 -389.5853 -389.5853 0.0004582262 0.0084363808 -0.0018569481 -0.0052047541 -389.5853 0 1404416 -389.5853 -389.5853 2.2071085e-05 0.00032231255 5.6573693e-05 -0.00031267298 -389.5853 0 Loop time of 0.348355 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 = -389.582304232 -389.585298007 -389.585298007 Force two-norm initial, final = 0.643576 1.93701e-06 Force max component initial, final = 0.572881 4.68209e-07 Final line search alpha, max atom move = 1 4.68209e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27465 | 0.27465 | 0.27465 | 0.0 | 78.84 Neigh | 0.026598 | 0.026598 | 0.026598 | 0.0 | 7.64 Comm | 0.012616 | 0.012616 | 0.012616 | 0.0 | 3.62 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.13 Other | | 0.03397 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 1404416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404416 -389.61958 -389.61958 -159.44656 -119.76863 -51.179326 -307.39173 -389.61958 0 1404500 -389.62082 -389.62082 -0.79162378 -0.93275134 -0.47406834 -0.96805167 -389.62082 0 1404600 -389.62083 -389.62083 0.24056154 -0.19768243 0.45222916 0.46713789 -389.62083 0 1404700 -389.62083 -389.62083 -0.00019182485 -0.26149763 0.67386425 -0.4129421 -389.62083 0 1404800 -389.62083 -389.62083 -0.011569422 -0.070203404 -0.026057204 0.061552342 -389.62083 0 1404900 -389.62083 -389.62083 -0.094314886 -0.12027563 -0.077116259 -0.085552767 -389.62083 0 1405000 -389.62083 -389.62083 -0.0010446311 -0.0035561076 -0.0015862294 0.0020084437 -389.62083 0 1405100 -389.62083 -389.62083 -0.00079137679 -0.00074674513 -0.0009733974 -0.00065398785 -389.62083 0 1405129 -389.62083 -389.62083 0.0022633347 0.0028425204 0.0016224719 0.0023250119 -389.62083 0 Loop time of 0.410036 on 1 procs for 713 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 = -389.619578197 -389.620833092 -389.620833092 Force two-norm initial, final = 0.413629 5.22171e-06 Force max component initial, final = 0.370249 3.42301e-06 Final line search alpha, max atom move = 1 3.42301e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33291 | 0.33291 | 0.33291 | 0.0 | 81.19 Neigh | 0.019943 | 0.019943 | 0.019943 | 0.0 | 4.86 Comm | 0.014995 | 0.014995 | 0.014995 | 0.0 | 3.66 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.14 Other | | 0.04151 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 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 : 1405129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405129 -389.63787 -389.63787 -74.606316 -78.312923 -3.8290929 -141.67693 -389.63787 0 1405200 -389.63813 -389.63813 3.4614862 4.741003 1.5162957 4.12716 -389.63813 0 1405300 -389.63814 -389.63814 0.097813979 -0.2426566 0.22588182 0.31021671 -389.63814 0 1405400 -389.63814 -389.63814 -0.096783228 -0.22543299 0.014888136 -0.079804828 -389.63814 0 1405500 -389.63814 -389.63814 -0.0033166675 -0.0099721396 -0.0066951209 0.0067172582 -389.63814 0 1405541 -389.63814 -389.63814 0.001155759 0.0064419398 -0.00035944722 -0.0026152157 -389.63814 0 Loop time of 0.227504 on 1 procs for 412 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 = -389.637869832 -389.638135181 -389.638135181 Force two-norm initial, final = 0.20013 1.90464e-05 Force max component initial, final = 0.170611 7.75711e-06 Final line search alpha, max atom move = 1 7.75711e-06 Iterations, force evaluations = 412 823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18752 | 0.18752 | 0.18752 | 0.0 | 82.42 Neigh | 0.0083983 | 0.0083983 | 0.0083983 | 0.0 | 3.69 Comm | 0.0079999 | 0.0079999 | 0.0079999 | 0.0 | 3.52 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.14 Other | | 0.02322 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 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 : 1405541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405541 -389.63706 -389.63706 1.5169344 -37.370168 31.575436 10.345536 -389.63706 0 1405600 -389.63706 -389.63706 0.25960482 0.40801695 0.17868496 0.19211255 -389.63706 0 1405700 -389.63706 -389.63706 0.051048345 0.062613491 0.010696841 0.079834704 -389.63706 0 1405800 -389.63706 -389.63706 0.042412757 -0.047911149 0.079512691 0.09563673 -389.63706 0 1405900 -389.63706 -389.63706 0.00051660376 0.020419119 -0.016088209 -0.0027810982 -389.63706 0 1406000 -389.63706 -389.63706 7.3164484e-05 0.00032804905 0.0001488102 -0.0002573658 -389.63706 0 1406033 -389.63706 -389.63706 -1.8724714e-06 -1.0926273e-06 -2.6274691e-06 -1.8973177e-06 -389.63706 0 Loop time of 0.268855 on 1 procs for 492 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 = -389.637060454 -389.637064565 -389.637064565 Force two-norm initial, final = 0.0603329 1.49368e-08 Force max component initial, final = 0.0449979 3.27536e-09 Final line search alpha, max atom move = 1 3.27536e-09 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23037 | 0.23037 | 0.23037 | 0.0 | 85.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091357 | 0.0091357 | 0.0091357 | 0.0 | 3.40 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.14 Other | | 0.02888 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 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 : 1406033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406033 -389.62019 -389.62019 70.800935 17.383167 56.573182 138.44646 -389.62019 0 1406100 -389.62044 -389.62044 2.7864767 0.48438117 5.5374157 2.3376331 -389.62044 0 1406200 -389.62044 -389.62044 -0.58527101 -0.55950645 -0.48785961 -0.70844699 -389.62044 0 1406300 -389.62044 -389.62044 0.00031791652 0.067867007 -0.022736311 -0.044176947 -389.62044 0 1406400 -389.62044 -389.62044 -0.040946432 -0.049380608 -0.03977584 -0.033682847 -389.62044 0 1406500 -389.62044 -389.62044 4.1985138e-05 7.1727222e-05 0.00024911332 -0.00019488513 -389.62044 0 1406600 -389.62044 -389.62044 1.6674588e-05 -1.0759543e-05 1.2609626e-05 4.8173681e-05 -389.62044 0 1406700 -389.62044 -389.62044 -1.1796331e-06 -1.4450832e-06 -1.0641154e-06 -1.0297006e-06 -389.62044 0 1406800 -389.62044 -389.62044 2.164861e-08 2.9102409e-08 6.5140618e-08 -2.9297198e-08 -389.62044 0 1406823 -389.62044 -389.62044 -1.2356568e-08 -9.8027376e-08 3.8989045e-08 2.1968629e-08 -389.62044 0 Loop time of 0.445323 on 1 procs for 790 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 = -389.620193811 -389.620441422 -389.620441422 Force two-norm initial, final = 0.186682 1.3267e-10 Force max component initial, final = 0.166705 1.18052e-10 Final line search alpha, max atom move = 1 1.18052e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36906 | 0.36906 | 0.36906 | 0.0 | 82.87 Neigh | 0.014054 | 0.014054 | 0.014054 | 0.0 | 3.16 Comm | 0.015406 | 0.015406 | 0.015406 | 0.0 | 3.46 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.14 Other | | 0.04606 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 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 : 1406823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406823 -389.59236 -389.59236 138.46067 101.74431 73.789317 239.84837 -389.59236 0 1406900 -389.59306 -389.59306 -0.054930362 0.7299116 -1.9660024 1.0712998 -389.59306 0 1407000 -389.59307 -389.59307 0.67877776 1.1760361 1.2381625 -0.37786529 -389.59307 0 1407100 -389.59307 -389.59307 0.34841532 -0.0024203301 0.52360562 0.52406067 -389.59307 0 1407200 -389.59307 -389.59307 -0.0031442683 -0.0070511849 -0.077182151 0.074800531 -389.59307 0 1407300 -389.59307 -389.59307 0.02476703 -0.00042721439 0.018508984 0.056219321 -389.59307 0 1407318 -389.59307 -389.59307 -0.027193056 -0.024698392 -0.016990213 -0.039890564 -389.59307 0 Loop time of 0.322573 on 1 procs for 495 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 = -389.592355853 -389.593074597 -389.593074597 Force two-norm initial, final = 0.334623 6.04552e-05 Force max component initial, final = 0.288831 4.80356e-05 Final line search alpha, max atom move = 1 4.80356e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26428 | 0.26428 | 0.26428 | 0.0 | 81.93 Neigh | 0.018216 | 0.018216 | 0.018216 | 0.0 | 5.65 Comm | 0.010461 | 0.010461 | 0.010461 | 0.0 | 3.24 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.13 Other | | 0.02913 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 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 : 1407318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407318 -389.55992 -389.55992 215.01476 236.87063 87.144553 321.0291 -389.55992 0 1407400 -389.56119 -389.56119 1.4810237 4.5915581 -0.28633665 0.13784976 -389.56119 0 1407500 -389.56121 -389.56121 -0.4829376 -0.75125439 -0.53780484 -0.15975358 -389.56121 0 1407600 -389.56121 -389.56121 0.047023082 0.44620122 -0.02518334 -0.27994863 -389.56121 0 1407700 -389.56121 -389.56121 -0.039678563 -0.22141095 0.009648893 0.092726365 -389.56121 0 1407794 -389.56121 -389.56121 -0.002633204 -0.036656821 0.014864838 0.013892371 -389.56121 0 Loop time of 0.267969 on 1 procs for 476 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.559923139 -389.561207011 -389.561207011 Force two-norm initial, final = 0.50138 5.09319e-05 Force max component initial, final = 0.386662 4.41553e-05 Final line search alpha, max atom move = 1 4.41553e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22254 | 0.22254 | 0.22254 | 0.0 | 83.05 Neigh | 0.0086513 | 0.0086513 | 0.0086513 | 0.0 | 3.23 Comm | 0.0091422 | 0.0091422 | 0.0091422 | 0.0 | 3.41 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.14 Other | | 0.0272 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 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 : 1407794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407794 -389.57145 -389.57145 -46.920274 -18.834981 -21.802274 -100.12357 -389.57145 0 1407800 -389.57154 -389.57154 19.449987 17.349384 18.027506 22.973071 -389.57154 0 1407900 -389.57159 -389.57159 -0.49422069 -0.67143955 -1.2294718 0.41824928 -389.57159 0 1408000 -389.57159 -389.57159 -0.098835028 -0.074022012 -0.14928091 -0.073202162 -389.57159 0 1408100 -389.57159 -389.57159 -0.012320258 0.0041659449 -0.030259322 -0.010867396 -389.57159 0 1408200 -389.57159 -389.57159 -5.5706501e-05 0.018765017 -0.0098733023 -0.0090588341 -389.57159 0 1408244 -389.57159 -389.57159 -6.9532975e-05 -0.001036981 0.0033940096 -0.0025656276 -389.57159 0 Loop time of 0.2473 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 = -389.571454556 -389.571592358 -389.571592358 Force two-norm initial, final = 0.129511 5.29608e-06 Force max component initial, final = 0.120629 4.08868e-06 Final line search alpha, max atom move = 1 4.08868e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20488 | 0.20488 | 0.20488 | 0.0 | 82.84 Neigh | 0.0078361 | 0.0078361 | 0.0078361 | 0.0 | 3.17 Comm | 0.0084357 | 0.0084357 | 0.0084357 | 0.0 | 3.41 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.03 Modify | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.13 Other | | 0.02576 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 1408244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408244 -389.54034 -389.54034 304.15137 428.26603 100.9916 383.19647 -389.54034 0 1408300 -389.54217 -389.54217 -33.827349 -67.810607 -4.5213285 -29.15011 -389.54217 0 1408400 -389.54225 -389.54225 1.3113048 1.8180811 0.58841545 1.5274177 -389.54225 0 1408500 -389.54225 -389.54225 0.059787941 -0.068385602 -0.0054361553 0.25318558 -389.54225 0 1408600 -389.54225 -389.54225 0.00060732476 0.0001337257 0.0010015432 0.00068670541 -389.54225 0 1408700 -389.54225 -389.54225 -1.2920612e-07 -6.2895563e-07 -5.4345508e-06 5.6758881e-06 -389.54225 0 1408757 -389.54225 -389.54225 1.1399405e-06 1.0868102e-06 1.1922893e-06 1.1407221e-06 -389.54225 0 Loop time of 0.321976 on 1 procs for 513 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 = -389.540340159 -389.542249565 -389.542249565 Force two-norm initial, final = 0.711775 2.42483e-09 Force max component initial, final = 0.515941 1.43744e-09 Final line search alpha, max atom move = 1 1.43744e-09 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25909 | 0.25909 | 0.25909 | 0.0 | 80.47 Neigh | 0.017715 | 0.017715 | 0.017715 | 0.0 | 5.50 Comm | 0.011439 | 0.011439 | 0.011439 | 0.0 | 3.55 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.14 Other | | 0.0332 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 1408757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408757 -389.52107 -389.52107 378.10407 599.67348 104.79137 429.84737 -389.52107 0 1408800 -389.52335 -389.52335 29.79635 -3.6182524 60.695005 32.312297 -389.52335 0 1408900 -389.52354 -389.52354 -0.20000294 -0.27393058 0.025466676 -0.35154492 -389.52354 0 1409000 -389.52355 -389.52355 0.45630021 0.076938529 0.46287389 0.82908821 -389.52355 0 1409100 -389.52355 -389.52355 0.21161379 0.37800301 0.037055602 0.21978277 -389.52355 0 1409200 -389.52355 -389.52355 0.033839144 0.24460939 0.15225769 -0.29534966 -389.52355 0 1409295 -389.52355 -389.52355 0.0012438539 -5.4259227e-05 0.0072281245 -0.0034423035 -389.52355 0 Loop time of 0.328908 on 1 procs for 538 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 = -389.521069761 -389.523545931 -389.523545931 Force two-norm initial, final = 0.905823 9.68136e-06 Force max component initial, final = 0.722759 8.72029e-06 Final line search alpha, max atom move = 1 8.72029e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27005 | 0.27005 | 0.27005 | 0.0 | 82.11 Neigh | 0.012845 | 0.012845 | 0.012845 | 0.0 | 3.91 Comm | 0.011348 | 0.011348 | 0.011348 | 0.0 | 3.45 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.14 Other | | 0.03413 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 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 : 1409295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409295 -389.51281 -389.51281 241.11781 302.30787 65.147492 355.89806 -389.51281 0 1409300 -389.51324 -389.51324 291.79755 349.12319 15.503247 510.76621 -389.51324 0 1409400 -389.51415 -389.51415 -0.86936511 -0.92991054 -1.5753899 -0.10279487 -389.51415 0 1409500 -389.51415 -389.51415 -0.261977 -0.088788147 -0.41995779 -0.27718506 -389.51415 0 1409600 -389.51415 -389.51415 -0.084377175 0.0094527868 -0.16590618 -0.096678134 -389.51415 0 1409700 -389.51415 -389.51415 -0.52584305 -0.62464423 -0.46964686 -0.48323807 -389.51415 0 1409762 -389.51415 -389.51415 -0.006206988 -0.0009717382 0.0018601141 -0.01950934 -389.51415 0 Loop time of 0.267883 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 = -389.512810841 -389.514153314 -389.514153314 Force two-norm initial, final = 0.573821 2.99626e-05 Force max component initial, final = 0.429194 2.35266e-05 Final line search alpha, max atom move = 1 2.35266e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21816 | 0.21816 | 0.21816 | 0.0 | 81.44 Neigh | 0.013075 | 0.013075 | 0.013075 | 0.0 | 4.88 Comm | 0.0093801 | 0.0093801 | 0.0093801 | 0.0 | 3.50 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.14 Other | | 0.02683 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14615 ave 14615 max 14615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14615 Ave neighs/atom = 125.991 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 : 1409762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409762 -389.50188 -389.50188 114.95188 7.3164577 33.975338 303.56386 -389.50188 0 1409800 -389.5026 -389.5026 2.7187035 3.7647017 1.3702893 3.0211197 -389.5026 0 1409900 -389.50271 -389.50271 -1.2818663 -1.8388154 -1.5158472 -0.49093644 -389.50271 0 1410000 -389.50271 -389.50271 -0.46770623 -0.55254462 -0.56735336 -0.28322071 -389.50271 0 1410100 -389.50271 -389.50271 -1.4292718 -1.4851858 -1.5215962 -1.2810334 -389.50271 0 1410200 -389.50271 -389.50271 0.00015248423 0.0021643348 -0.0086564962 0.0069496141 -389.50271 0 1410300 -389.50271 -389.50271 -0.02953364 -0.012602839 -0.040657597 -0.035340484 -389.50271 0 1410400 -389.50271 -389.50271 -0.00082645343 -0.00071694845 -0.0011201424 -0.00064226941 -389.50271 0 1410500 -389.50271 -389.50271 -1.2434946e-05 -1.1692265e-05 -1.3396093e-05 -1.221648e-05 -389.50271 0 1410600 -389.50271 -389.50271 5.0491334e-09 1.7685898e-08 -1.2349877e-09 -1.3035099e-09 -389.50271 0 1410692 -389.50271 -389.50271 1.2031884e-08 1.7561717e-08 1.1155993e-08 7.3779422e-09 -389.50271 0 Loop time of 0.514668 on 1 procs for 930 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 = -389.501881941 -389.502714206 -389.502714206 Force two-norm initial, final = 0.371379 2.70148e-11 Force max component initial, final = 0.366218 2.11939e-11 Final line search alpha, max atom move = 1 2.11939e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42549 | 0.42549 | 0.42549 | 0.0 | 82.67 Neigh | 0.01808 | 0.01808 | 0.01808 | 0.0 | 3.51 Comm | 0.017908 | 0.017908 | 0.017908 | 0.0 | 3.48 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.13 Other | | 0.05239 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 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 : 1410692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410692 -389.48671 -389.48671 132.47741 13.930602 33.367563 350.13407 -389.48671 0 1410700 -389.48721 -389.48721 3.5871487 -16.159479 -12.729462 39.650387 -389.48721 0 1410800 -389.48795 -389.48795 1.2799812 1.5863831 0.2062913 2.0472692 -389.48795 0 1410900 -389.48795 -389.48795 0.55113387 0.85353939 1.0847652 -0.28490297 -389.48795 0 1411000 -389.48795 -389.48795 0.86533689 1.0434403 0.59270186 0.95986851 -389.48795 0 1411100 -389.48795 -389.48795 0.21096098 0.090768697 0.31158776 0.23052647 -389.48795 0 1411200 -389.48795 -389.48795 0.0005229257 0.00054335833 5.2043806e-05 0.00097337496 -389.48795 0 1411241 -389.48795 -389.48795 -0.00046136515 -0.0004040371 0.00024448744 -0.0012245458 -389.48795 0 Loop time of 0.322775 on 1 procs for 549 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 = -389.48671146 -389.487954 -389.487954 Force two-norm initial, final = 0.4271 1.65233e-06 Force max component initial, final = 0.422497 1.47705e-06 Final line search alpha, max atom move = 1 1.47705e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26356 | 0.26356 | 0.26356 | 0.0 | 81.65 Neigh | 0.015196 | 0.015196 | 0.015196 | 0.0 | 4.71 Comm | 0.011182 | 0.011182 | 0.011182 | 0.0 | 3.46 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.13 Other | | 0.03235 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 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 : 1411241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411241 -389.47035 -389.47035 168.26098 34.900065 38.089717 431.79316 -389.47035 0 1411300 -389.47218 -389.47218 6.626337 6.4644486 7.170425 6.2441374 -389.47218 0 1411400 -389.47302 -389.47302 0.83566843 0.24121301 0.98645402 1.2793383 -389.47302 0 1411500 -389.47303 -389.47303 0.08133057 0.50016373 0.35031568 -0.6064877 -389.47303 0 1411600 -389.47303 -389.47303 0.56936212 0.62409005 0.6239328 0.4600635 -389.47303 0 1411700 -389.47303 -389.47303 0.0015914227 0.0014300334 0.0016387866 0.0017054481 -389.47303 0 1411800 -389.47303 -389.47303 1.2781935e-06 9.7920252e-07 1.6922098e-06 1.1631683e-06 -389.47303 0 1411883 -389.47303 -389.47303 -8.0433024e-07 -8.6502795e-07 -8.7645205e-07 -6.7151074e-07 -389.47303 0 Loop time of 0.403435 on 1 procs for 642 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.470352313 -389.473029049 -389.473029049 Force two-norm initial, final = 0.527415 1.83863e-09 Force max component initial, final = 0.521206 1.05909e-09 Final line search alpha, max atom move = 1 1.05909e-09 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31214 | 0.31214 | 0.31214 | 0.0 | 77.37 Neigh | 0.038294 | 0.038294 | 0.038294 | 0.0 | 9.49 Comm | 0.014626 | 0.014626 | 0.014626 | 0.0 | 3.63 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.02 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.12 Other | | 0.03782 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14573 ave 14573 max 14573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14573 Ave neighs/atom = 125.629 Neighbor list builds = 120 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411883 -389.45876 -389.45876 196.17598 40.824492 44.248135 503.45532 -389.45876 0 1411900 -389.46043 -389.46043 -15.829502 13.392052 13.773714 -74.654271 -389.46043 0 1412000 -389.46292 -389.46292 -18.655236 -22.024197 -28.546554 -5.3949572 -389.46292 0 1412100 -389.46299 -389.46299 0.013592143 0.41989329 -0.9358316 0.55671474 -389.46299 0 1412200 -389.46299 -389.46299 -0.10925753 0.059318347 -0.11380322 -0.27328773 -389.46299 0 1412284 -389.46299 -389.46299 -0.034868657 -0.0058165879 -0.033533043 -0.06525634 -389.46299 0 Loop time of 0.262753 on 1 procs for 401 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 = -389.458763321 -389.462991415 -389.462991415 Force two-norm initial, final = 0.615133 9.12673e-05 Force max component initial, final = 0.608108 7.8759e-05 Final line search alpha, max atom move = 1 7.8759e-05 Iterations, force evaluations = 401 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1923 | 0.1923 | 0.1923 | 0.0 | 73.19 Neigh | 0.03653 | 0.03653 | 0.03653 | 0.0 | 13.90 Comm | 0.010057 | 0.010057 | 0.010057 | 0.0 | 3.83 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.12 Other | | 0.02351 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14549 ave 14549 max 14549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14549 Ave neighs/atom = 125.422 Neighbor list builds = 119 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 : 1412284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412284 -389.45356 -389.45356 -35.337921 -221.1951 1.7044154 113.47692 -389.45356 0 1412300 -389.45371 -389.45371 -1.6467541 -7.3964694 0.70395394 1.7522531 -389.45371 0 1412400 -389.45373 -389.45373 0.22649411 -0.23155634 1.2339239 -0.32288526 -389.45373 0 1412500 -389.45373 -389.45373 1.3501238 0.54133003 2.0048925 1.5041488 -389.45373 0 1412600 -389.45373 -389.45373 0.0086959398 0.0038520669 0.022125852 0.00010990058 -389.45373 0 1412674 -389.45373 -389.45373 -0.02318111 -0.025441939 -0.021407968 -0.022693422 -389.45373 0 Loop time of 0.221242 on 1 procs for 390 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 = -389.453560612 -389.453733946 -389.453733946 Force two-norm initial, final = 0.301902 4.86965e-05 Force max component initial, final = 0.267388 3.07644e-05 Final line search alpha, max atom move = 1 3.07644e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18502 | 0.18502 | 0.18502 | 0.0 | 83.63 Neigh | 0.0060482 | 0.0060482 | 0.0060482 | 0.0 | 2.73 Comm | 0.0074506 | 0.0074506 | 0.0074506 | 0.0 | 3.37 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.13 Other | | 0.02238 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14549 ave 14549 max 14549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14549 Ave neighs/atom = 125.422 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 : 1412674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412674 -389.45003 -389.45003 -268.43727 -571.43264 -43.711296 -190.16788 -389.45003 0 1412700 -389.45114 -389.45114 -32.640198 -31.318307 -15.310256 -51.292032 -389.45114 0 1412800 -389.45124 -389.45124 0.6245133 0.52973862 1.7865356 -0.44273433 -389.45124 0 1412900 -389.45124 -389.45124 0.36099565 0.52887013 0.91462843 -0.36051162 -389.45124 0 1413000 -389.45124 -389.45124 0.3457475 1.0251191 0.23049837 -0.21837496 -389.45124 0 1413100 -389.45124 -389.45124 0.052051068 -0.047792724 0.14459241 0.059353516 -389.45124 0 1413200 -389.45124 -389.45124 0.00014263869 0.0001533248 0.0001849701 8.9621166e-05 -389.45124 0 1413300 -389.45124 -389.45124 2.9609693e-06 -2.6265265e-05 -1.4890969e-05 5.0039142e-05 -389.45124 0 1413376 -389.45124 -389.45124 6.6729872e-08 1.3083608e-07 -1.3108255e-07 2.0043609e-07 -389.45124 0 Loop time of 0.408342 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.450034562 -389.451244991 -389.451244991 Force two-norm initial, final = 0.733753 3.65588e-10 Force max component initial, final = 0.690748 2.42193e-10 Final line search alpha, max atom move = 1 2.42193e-10 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33624 | 0.33624 | 0.33624 | 0.0 | 82.34 Neigh | 0.016582 | 0.016582 | 0.016582 | 0.0 | 4.06 Comm | 0.014053 | 0.014053 | 0.014053 | 0.0 | 3.44 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.13 Other | | 0.04083 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14549 ave 14549 max 14549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14549 Ave neighs/atom = 125.422 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 : 1413376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413376 -389.4573 -389.4573 -245.63859 -478.25533 -39.142055 -219.5184 -389.4573 0 1413400 -389.45831 -389.45831 -2.5864268 -2.8059765 -6.4638175 1.5105137 -389.45831 0 1413500 -389.45842 -389.45842 0.6547265 0.8324112 0.62111529 0.51065301 -389.45842 0 1413600 -389.45842 -389.45842 0.0080457715 0.035227424 0.014154904 -0.025245013 -389.45842 0 1413695 -389.45842 -389.45842 0.0019239513 0.003119494 0.0021414725 0.00051088742 -389.45842 0 Loop time of 0.181504 on 1 procs for 319 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 = -389.457297909 -389.45842125 -389.45842125 Force two-norm initial, final = 0.641905 5.37374e-06 Force max component initial, final = 0.577866 3.76986e-06 Final line search alpha, max atom move = 1 3.76986e-06 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14996 | 0.14996 | 0.14996 | 0.0 | 82.62 Neigh | 0.0060251 | 0.0060251 | 0.0060251 | 0.0 | 3.32 Comm | 0.007055 | 0.007055 | 0.007055 | 0.0 | 3.89 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.02 Modify | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.13 Other | | 0.01819 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14549 ave 14549 max 14549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14549 Ave neighs/atom = 125.422 Neighbor list builds = 20 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 : 1413695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413695 -389.46869 -389.46869 -158.01268 -285.68418 -18.688868 -169.665 -389.46869 0 1413700 -389.46905 -389.46905 -95.58454 66.598345 -230.47608 -122.87588 -389.46905 0 1413800 -389.46927 -389.46927 3.5123832 3.6795082 3.3793941 3.4782473 -389.46927 0 1413900 -389.46927 -389.46927 -0.63461011 -0.37814116 -1.1457555 -0.37993367 -389.46927 0 1414000 -389.46927 -389.46927 -0.42007034 -0.74503807 -0.27232759 -0.24284537 -389.46927 0 1414100 -389.46927 -389.46927 -0.00014149879 -0.00056467705 -0.0024040684 0.0025442491 -389.46927 0 1414200 -389.46927 -389.46927 -3.5014636e-05 0.00027159159 -0.00013623329 -0.00024040221 -389.46927 0 1414291 -389.46927 -389.46927 3.5252389e-06 9.2094914e-07 3.1059439e-06 6.5488235e-06 -389.46927 0 Loop time of 0.334398 on 1 procs for 596 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 = -389.468688371 -389.46926964 -389.46926964 Force two-norm initial, final = 0.405737 1.50046e-08 Force max component initial, final = 0.345057 7.90886e-09 Final line search alpha, max atom move = 1 7.90886e-09 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28138 | 0.28138 | 0.28138 | 0.0 | 84.14 Neigh | 0.0069778 | 0.0069778 | 0.0069778 | 0.0 | 2.09 Comm | 0.011273 | 0.011273 | 0.011273 | 0.0 | 3.37 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.13 Other | | 0.03424 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14557 ave 14557 max 14557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14557 Ave neighs/atom = 125.491 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 : 1414291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414291 -389.47783 -389.47783 -83.160311 -148.45851 2.5371737 -103.5596 -389.47783 0 1414300 -389.47799 -389.47799 10.214074 24.228223 3.9929553 2.4210448 -389.47799 0 1414400 -389.47804 -389.47804 1.2890042 2.5182706 0.60326583 0.74547619 -389.47804 0 1414500 -389.47804 -389.47804 0.50000014 0.6440057 0.78714297 0.068851737 -389.47804 0 1414600 -389.47804 -389.47804 0.75321803 0.25670332 1.3164645 0.68648632 -389.47804 0 1414700 -389.47804 -389.47804 0.12418865 0.22613661 0.018177798 0.12825154 -389.47804 0 1414800 -389.47804 -389.47804 0.022015426 -0.0062914348 0.044651593 0.027686119 -389.47804 0 1414900 -389.47804 -389.47804 0.002118488 0.0013297468 0.0025547145 0.0024710027 -389.47804 0 1414996 -389.47804 -389.47804 -2.474108e-06 -0.00087241513 0.00053683816 0.00032815465 -389.47804 0 Loop time of 0.410776 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 = -389.477834915 -389.478043934 -389.478043934 Force two-norm initial, final = 0.221189 1.48654e-06 Force max component initial, final = 0.17927 1.0535e-06 Final line search alpha, max atom move = 1 1.0535e-06 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34285 | 0.34285 | 0.34285 | 0.0 | 83.46 Neigh | 0.010509 | 0.010509 | 0.010509 | 0.0 | 2.56 Comm | 0.014095 | 0.014095 | 0.014095 | 0.0 | 3.43 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.14 Other | | 0.04265 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14573 ave 14573 max 14573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14573 Ave neighs/atom = 125.629 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 : 1414996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414996 -389.48091 -389.48091 -21.327936 -58.841764 25.17096 -30.313003 -389.48091 0 1415000 -389.48092 -389.48092 -18.577342 -33.885468 5.4402767 -27.286834 -389.48092 0 1415100 -389.48093 -389.48093 -0.064395503 -0.41921456 -0.51048821 0.73651626 -389.48093 0 1415200 -389.48093 -389.48093 -0.0021913304 0.0042910843 0.0017638296 -0.012628905 -389.48093 0 1415300 -389.48093 -389.48093 -0.0001500573 0.00032230324 -0.00017419611 -0.00059827902 -389.48093 0 1415398 -389.48093 -389.48093 1.3343484e-05 1.3871727e-05 1.4049744e-05 1.210898e-05 -389.48093 0 Loop time of 0.225864 on 1 procs for 402 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 = -389.480912076 -389.480932401 -389.480932401 Force two-norm initial, final = 0.0860777 2.80401e-08 Force max component initial, final = 0.071045 1.69618e-08 Final line search alpha, max atom move = 1 1.69618e-08 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19267 | 0.19267 | 0.19267 | 0.0 | 85.30 Neigh | 0.002136 | 0.002136 | 0.002136 | 0.0 | 0.95 Comm | 0.0074611 | 0.0074611 | 0.0074611 | 0.0 | 3.30 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.02 Modify | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.14 Other | | 0.02325 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14581 ave 14581 max 14581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14581 Ave neighs/atom = 125.698 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 : 1415398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415398 -389.47579 -389.47579 37.884818 6.9457693 52.632816 54.075869 -389.47579 0 1415400 -389.47579 -389.47579 -3.8462549 1.7816908 -5.971346 -7.3491095 -389.47579 0 1415500 -389.47584 -389.47584 -0.14764007 -2.2726287 0.10810295 1.7216055 -389.47584 0 1415600 -389.47584 -389.47584 -0.00094021225 -0.00029960929 -0.00098478521 -0.0015362423 -389.47584 0 1415700 -389.47584 -389.47584 -1.0707321e-05 -4.1168976e-05 -7.3682119e-06 1.6415226e-05 -389.47584 0 1415764 -389.47584 -389.47584 -6.6595802e-06 -4.8634875e-06 -8.9293217e-06 -6.1859315e-06 -389.47584 0 Loop time of 0.226377 on 1 procs for 366 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 = -389.475785092 -389.475839306 -389.475839306 Force two-norm initial, final = 0.0932006 1.80622e-08 Force max component initial, final = 0.0652885 1.0781e-08 Final line search alpha, max atom move = 1 1.0781e-08 Iterations, force evaluations = 366 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19051 | 0.19051 | 0.19051 | 0.0 | 84.16 Neigh | 0.0036871 | 0.0036871 | 0.0036871 | 0.0 | 1.63 Comm | 0.0076532 | 0.0076532 | 0.0076532 | 0.0 | 3.38 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.13 Other | | 0.02416 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14573 ave 14573 max 14573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14573 Ave neighs/atom = 125.629 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 : 1415764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415764 -389.46204 -389.46204 102.05489 67.468669 88.549874 150.14613 -389.46204 0 1415800 -389.46242 -389.46242 -2.8545713 0.19331114 -5.8125566 -2.9444683 -389.46242 0 1415900 -389.46244 -389.46244 -0.35895503 -0.78629491 0.13306274 -0.42363292 -389.46244 0 1416000 -389.46244 -389.46244 -0.49964069 -0.77145156 -0.49246781 -0.2350027 -389.46244 0 1416100 -389.46244 -389.46244 -0.38259798 -0.67366543 -0.28830686 -0.18582166 -389.46244 0 1416200 -389.46244 -389.46244 0.0009568549 0.0041988242 0.001050886 -0.0023791455 -389.46244 0 1416300 -389.46244 -389.46244 0.00047672528 0.0041553838 -0.0025423716 -0.00018283636 -389.46244 0 1416305 -389.46244 -389.46244 -0.0026594265 0.0021745151 -0.0063326439 -0.0038201508 -389.46244 0 Loop time of 0.33895 on 1 procs for 541 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 = -389.462039529 -389.462444556 -389.462444556 Force two-norm initial, final = 0.231011 9.31662e-06 Force max component initial, final = 0.18129 7.64709e-06 Final line search alpha, max atom move = 1 7.64709e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28325 | 0.28325 | 0.28325 | 0.0 | 83.57 Neigh | 0.0079603 | 0.0079603 | 0.0079603 | 0.0 | 2.35 Comm | 0.011569 | 0.011569 | 0.011569 | 0.0 | 3.41 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.13 Other | | 0.03565 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14541 Ave neighs/atom = 125.353 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 : 1416305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416305 -389.4414 -389.4414 172.30579 136.75962 136.01902 244.13874 -389.4414 0 1416400 -389.44252 -389.44252 -0.48788089 -1.8033669 0.49498602 -0.15526182 -389.44252 0 1416500 -389.44253 -389.44253 0.0011594146 -0.00053566903 -0.0034047947 0.0074187076 -389.44253 0 1416600 -389.44253 -389.44253 -0.0032119288 -0.0052973827 -0.0036058722 -0.00073253165 -389.44253 0 1416642 -389.44253 -389.44253 -0.0008389114 -0.00085742278 -0.00082778429 -0.00083152713 -389.44253 0 Loop time of 0.209021 on 1 procs for 337 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 = -389.441403914 -389.442525352 -389.442525352 Force two-norm initial, final = 0.384652 2.05327e-06 Force max component initial, final = 0.294825 1.03571e-06 Final line search alpha, max atom move = 1 1.03571e-06 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16616 | 0.16616 | 0.16616 | 0.0 | 79.50 Neigh | 0.014811 | 0.014811 | 0.014811 | 0.0 | 7.09 Comm | 0.0075037 | 0.0075037 | 0.0075037 | 0.0 | 3.59 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.03 Modify | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.12 Other | | 0.02023 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14541 Ave neighs/atom = 125.353 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 : 1416642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416642 -389.41814 -389.41814 243.75457 225.36311 195.79552 310.10509 -389.41814 0 1416700 -389.4202 -389.4202 1.310334 -0.85986933 2.3241563 2.466715 -389.4202 0 1416800 -389.42026 -389.42026 -4.1996078 -1.5922088 -2.1575802 -8.8490344 -389.42026 0 1416900 -389.42026 -389.42026 -0.066447066 -0.44040333 -0.055953678 0.29701581 -389.42026 0 1417000 -389.42026 -389.42026 -0.00070562223 -2.0862848e-05 0.0026291119 -0.0047251157 -389.42026 0 1417093 -389.42026 -389.42026 -0.022854955 -0.025345439 -0.022215418 -0.021004008 -389.42026 0 Loop time of 0.270982 on 1 procs for 451 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 = -389.418143047 -389.420256922 -389.420256922 Force two-norm initial, final = 0.532009 4.80364e-05 Force max component initial, final = 0.374591 3.06266e-05 Final line search alpha, max atom move = 1 3.06266e-05 Iterations, force evaluations = 451 901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21562 | 0.21562 | 0.21562 | 0.0 | 79.57 Neigh | 0.019732 | 0.019732 | 0.019732 | 0.0 | 7.28 Comm | 0.0095541 | 0.0095541 | 0.0095541 | 0.0 | 3.53 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.13 Other | | 0.02567 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14536 ave 14536 max 14536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14536 Ave neighs/atom = 125.31 Neighbor list builds = 61 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417093 -389.39849 -389.39849 309.57845 322.80776 255.3128 350.6148 -389.39849 0 1417100 -389.40063 -389.40063 -16.547766 -26.75982 9.6081397 -32.491616 -389.40063 0 1417200 -389.4016 -389.4016 -7.12829 -7.4741727 -13.795059 -0.11563809 -389.4016 0 1417300 -389.40163 -389.40163 -0.9894159 -0.99140323 -1.0939247 -0.88291976 -389.40163 0 1417400 -389.40163 -389.40163 -0.30409764 -0.45515424 -0.38395909 -0.0731796 -389.40163 0 1417500 -389.40163 -389.40163 -0.23170423 -0.23543982 -0.25261448 -0.2070584 -389.40163 0 1417600 -389.40163 -389.40163 -0.013801716 -0.012994595 -0.015074573 -0.013335981 -389.40163 0 1417700 -389.40163 -389.40163 9.6149498e-07 -1.3226157e-06 -9.386965e-07 5.1457972e-06 -389.40163 0 1417707 -389.40163 -389.40163 0.00016115947 0.00017033454 0.00020173089 0.00011141297 -389.40163 0 Loop time of 0.38711 on 1 procs for 614 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 = -389.398491725 -389.401626979 -389.401626979 Force two-norm initial, final = 0.667257 3.47171e-07 Force max component initial, final = 0.423705 2.439e-07 Final line search alpha, max atom move = 1 2.439e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31104 | 0.31104 | 0.31104 | 0.0 | 80.35 Neigh | 0.023508 | 0.023508 | 0.023508 | 0.0 | 6.07 Comm | 0.013535 | 0.013535 | 0.013535 | 0.0 | 3.50 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.14 Other | | 0.03841 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 1417707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417707 -389.3869 -389.3869 290.36645 296.4517 242.12475 332.5229 -389.3869 0 1417800 -389.38981 -389.38981 1.8149237 1.6012284 1.7748874 2.0686551 -389.38981 0 1417900 -389.38982 -389.38982 0.15671405 -1.6488537 1.7243436 0.39465227 -389.38982 0 1418000 -389.38982 -389.38982 0.02745544 0.027564415 0.036147109 0.018654796 -389.38982 0 1418100 -389.38982 -389.38982 4.588934e-06 0.00031517692 -0.00037458061 7.3170483e-05 -389.38982 0 1418200 -389.38982 -389.38982 1.6667806e-08 1.8466459e-07 4.3874328e-07 -5.7340446e-07 -389.38982 0 1418300 -389.38982 -389.38982 2.2151972e-09 1.1942414e-08 -9.2675145e-09 3.9706923e-09 -389.38982 0 1418326 -389.38982 -389.38982 -1.8472994e-08 -2.0196335e-08 -1.5437025e-08 -1.9785622e-08 -389.38982 0 Loop time of 0.385831 on 1 procs for 619 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 = -389.386895186 -389.389818437 -389.389818437 Force two-norm initial, final = 0.627175 3.91332e-11 Force max component initial, final = 0.402072 2.4431e-11 Final line search alpha, max atom move = 1 2.4431e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31175 | 0.31175 | 0.31175 | 0.0 | 80.80 Neigh | 0.021018 | 0.021018 | 0.021018 | 0.0 | 5.45 Comm | 0.01362 | 0.01362 | 0.01362 | 0.0 | 3.53 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.13 Other | | 0.03885 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 1418326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418326 -389.37758 -389.37758 153.53072 84.818563 143.87633 231.89726 -389.37758 0 1418400 -389.37915 -389.37915 -8.3918796 -22.564626 -5.2061122 2.5950995 -389.37915 0 1418500 -389.37919 -389.37919 -0.23447879 -0.12166817 -0.31540976 -0.26635846 -389.37919 0 1418600 -389.37919 -389.37919 0.0365959 0.034397411 0.046110581 0.029279708 -389.37919 0 1418700 -389.37919 -389.37919 0.0010674074 0.022542138 -0.0058148978 -0.013525018 -389.37919 0 1418741 -389.37919 -389.37919 -0.0060190788 -0.023433284 0.019624558 -0.01424851 -389.37919 0 Loop time of 0.260405 on 1 procs for 415 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 = -389.377576502 -389.379187289 -389.379187289 Force two-norm initial, final = 0.360132 4.17051e-05 Force max component initial, final = 0.28055 2.83615e-05 Final line search alpha, max atom move = 1 2.83615e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2001 | 0.2001 | 0.2001 | 0.0 | 76.84 Neigh | 0.025939 | 0.025939 | 0.025939 | 0.0 | 9.96 Comm | 0.0096097 | 0.0096097 | 0.0096097 | 0.0 | 3.69 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.11 Other | | 0.0244 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 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 : 1418741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418741 -389.36403 -389.36403 113.37595 23.564609 135.88333 180.67991 -389.36403 0 1418800 -389.36524 -389.36524 -1.0059998 -6.3905579 2.6699554 0.70260319 -389.36524 0 1418900 -389.36532 -389.36532 5.4504096 6.288895 4.1740815 5.8882523 -389.36532 0 1419000 -389.36534 -389.36534 0.31858521 0.52932063 0.42092043 0.00551457 -389.36534 0 1419100 -389.36534 -389.36534 0.25467763 0.07269378 0.30677782 0.38456129 -389.36534 0 1419200 -389.36534 -389.36534 -0.0038686972 0.027208719 -0.0084492921 -0.030365518 -389.36534 0 1419245 -389.36534 -389.36534 0.00049488683 0.00045376107 -7.5196869e-05 0.0011060963 -389.36534 0 Loop time of 0.303488 on 1 procs for 504 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 = -389.364026932 -389.365342528 -389.365342528 Force two-norm initial, final = 0.290029 3.03794e-06 Force max component initial, final = 0.218658 1.33855e-06 Final line search alpha, max atom move = 1 1.33855e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.241 | 0.241 | 0.241 | 0.0 | 79.41 Neigh | 0.021781 | 0.021781 | 0.021781 | 0.0 | 7.18 Comm | 0.010835 | 0.010835 | 0.010835 | 0.0 | 3.57 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.13 Other | | 0.0294 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 1419245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419245 -389.34816 -389.34816 121.60869 39.466603 164.17607 161.18341 -389.34816 0 1419300 -389.34942 -389.34942 -2.2114461 39.584027 -26.321282 -19.897083 -389.34942 0 1419400 -389.34948 -389.34948 0.87739494 0.080636706 -0.054222979 2.6057711 -389.34948 0 1419500 -389.34948 -389.34948 1.5344142 0.22735142 3.5390555 0.8368356 -389.34948 0 1419600 -389.34948 -389.34948 -0.60617719 0.40068383 0.86585036 -3.0850658 -389.34948 0 1419700 -389.34949 -389.34949 -0.027843834 -0.018628906 -0.032515806 -0.03238679 -389.34949 0 1419764 -389.34949 -389.34949 -0.040122766 -0.044523697 -0.040571053 -0.035273549 -389.34949 0 Loop time of 0.310574 on 1 procs for 519 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 = -389.348155234 -389.349486566 -389.349486566 Force two-norm initial, final = 0.296982 8.4946e-05 Force max component initial, final = 0.198742 5.39242e-05 Final line search alpha, max atom move = 1 5.39242e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25089 | 0.25089 | 0.25089 | 0.0 | 80.78 Neigh | 0.017538 | 0.017538 | 0.017538 | 0.0 | 5.65 Comm | 0.011039 | 0.011039 | 0.011039 | 0.0 | 3.55 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.12 Other | | 0.03064 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419764 -389.33228 -389.33228 139.90159 71.560158 188.64063 159.50397 -389.33228 0 1419800 -389.33348 -389.33348 -12.853137 12.811358 -26.544839 -24.825931 -389.33348 0 1419900 -389.33367 -389.33367 1.2171187 36.322637 -28.616884 -4.0543965 -389.33367 0 1420000 -389.33369 -389.33369 -0.41278541 -0.38394854 -0.78467113 -0.069736554 -389.33369 0 1420100 -389.33369 -389.33369 -0.37305949 -0.40284702 -0.56842868 -0.14790278 -389.33369 0 1420200 -389.3337 -389.3337 -0.0025592981 -0.0074956983 1.5066116e-05 -0.00019726207 -389.3337 0 1420300 -389.3337 -389.3337 -0.0072964383 0.0019711425 -0.016179971 -0.0076804863 -389.3337 0 1420320 -389.3337 -389.3337 -0.0036078995 -0.00081006718 -0.0054494671 -0.0045641644 -389.3337 0 Loop time of 0.336888 on 1 procs for 556 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 = -389.332280593 -389.333695581 -389.333695581 Force two-norm initial, final = 0.32409 8.72921e-06 Force max component initial, final = 0.228435 6.60077e-06 Final line search alpha, max atom move = 1 6.60077e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26572 | 0.26572 | 0.26572 | 0.0 | 78.87 Neigh | 0.02623 | 0.02623 | 0.02623 | 0.0 | 7.79 Comm | 0.012043 | 0.012043 | 0.012043 | 0.0 | 3.57 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.13 Other | | 0.03239 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14446 ave 14446 max 14446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14446 Ave neighs/atom = 124.534 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 : 1420320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420320 -389.31868 -389.31868 165.39252 125.02582 189.98741 181.16431 -389.31868 0 1420400 -389.32021 -389.32021 31.578882 25.100857 39.880768 29.755021 -389.32021 0 1420500 -389.32029 -389.32029 -5.8976717 -6.6317827 -6.5734744 -4.4877579 -389.32029 0 1420600 -389.32029 -389.32029 -0.39393454 -0.51531768 -0.18093965 -0.4855463 -389.32029 0 1420700 -389.32029 -389.32029 -0.0037085721 0.13198957 -0.0082128019 -0.13490248 -389.32029 0 1420790 -389.32029 -389.32029 0.00063916071 0.0020506642 0.0031584686 -0.0032916507 -389.32029 0 Loop time of 0.284744 on 1 procs for 470 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 = -389.318678762 -389.320286591 -389.320286591 Force two-norm initial, final = 0.362703 6.44898e-06 Force max component initial, final = 0.23016 3.98757e-06 Final line search alpha, max atom move = 1 3.98757e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22326 | 0.22326 | 0.22326 | 0.0 | 78.41 Neigh | 0.023828 | 0.023828 | 0.023828 | 0.0 | 8.37 Comm | 0.010152 | 0.010152 | 0.010152 | 0.0 | 3.57 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.02 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.13 Other | | 0.02707 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 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 : 1420790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420790 -389.30987 -389.30987 193.89466 206.31175 143.58118 231.79105 -389.30987 0 1420800 -389.31092 -389.31092 -6.8740132 -5.1295618 -21.391454 5.8989761 -389.31092 0 1420900 -389.31177 -389.31177 10.078134 10.9227 12.9996 6.3121014 -389.31177 0 1421000 -389.31186 -389.31186 2.9389102 4.7151073 1.2426347 2.8589885 -389.31186 0 1421100 -389.31186 -389.31186 -0.31030594 -1.1169641 -0.1577105 0.3437568 -389.31186 0 1421200 -389.31186 -389.31186 0.16257916 0.018123759 0.26248639 0.20712734 -389.31186 0 1421300 -389.31186 -389.31186 5.637927e-05 -2.8245596e-05 9.7367586e-05 0.00010001582 -389.31186 0 1421326 -389.31186 -389.31186 8.6799525e-05 -0.0024921008 0.0011734848 0.0015790147 -389.31186 0 Loop time of 0.334191 on 1 procs for 536 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 = -389.30987117 -389.311857455 -389.311857455 Force two-norm initial, final = 0.422421 3.87688e-06 Force max component initial, final = 0.280943 3.02231e-06 Final line search alpha, max atom move = 1 3.02231e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25927 | 0.25927 | 0.25927 | 0.0 | 77.58 Neigh | 0.03083 | 0.03083 | 0.03083 | 0.0 | 9.23 Comm | 0.012017 | 0.012017 | 0.012017 | 0.0 | 3.60 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.03 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.13 Other | | 0.03155 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 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 : 1421326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421326 -389.30897 -389.30897 237.13768 313.93015 74.275558 323.20734 -389.30897 0 1421400 -389.3113 -389.3113 16.36046 15.627492 5.3654768 28.088411 -389.3113 0 1421500 -389.31169 -389.31169 5.8302054 5.0399278 6.8511116 5.5995767 -389.31169 0 1421600 -389.3117 -389.3117 -0.49642334 -0.65823088 -0.36789356 -0.46314558 -389.3117 0 1421700 -389.3117 -389.3117 0.52818765 0.85411743 0.1510794 0.5793661 -389.3117 0 1421800 -389.3117 -389.3117 -0.0035403273 -0.0097148199 -0.00027833506 -0.00062782699 -389.3117 0 1421900 -389.3117 -389.3117 -0.00016544083 -0.00027195488 -0.00011127161 -0.00011309601 -389.3117 0 1421937 -389.3117 -389.3117 -4.3000113e-06 -7.949666e-07 -5.2659529e-06 -6.8391143e-06 -389.3117 0 Loop time of 0.366279 on 1 procs for 611 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 = -389.308969554 -389.311698847 -389.311698847 Force two-norm initial, final = 0.559603 4.39127e-08 Force max component initial, final = 0.391977 9.02301e-09 Final line search alpha, max atom move = 1 9.02301e-09 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29306 | 0.29306 | 0.29306 | 0.0 | 80.01 Neigh | 0.024635 | 0.024635 | 0.024635 | 0.0 | 6.73 Comm | 0.01287 | 0.01287 | 0.01287 | 0.0 | 3.51 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.13 Other | | 0.03514 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 1421937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421937 -389.3184 -389.3184 220.50949 289.03323 12.579279 359.91596 -389.3184 0 1422000 -389.32027 -389.32027 19.262229 33.18179 34.143166 -9.538268 -389.32027 0 1422100 -389.32039 -389.32039 -7.4428045 -7.3441853 -8.3596683 -6.6245598 -389.32039 0 1422200 -389.32039 -389.32039 -1.113586 -1.6587849 -0.86529639 -0.81667672 -389.32039 0 1422300 -389.3204 -389.3204 -8.9972531 -14.934088 -9.4396664 -2.6180049 -389.3204 0 1422400 -389.3204 -389.3204 0.99617008 0.63978221 1.5362224 0.81250566 -389.3204 0 1422500 -389.3204 -389.3204 0.23345661 0.55799748 -0.057682719 0.20005505 -389.3204 0 1422600 -389.3204 -389.3204 0.25976921 0.46801214 0.042399233 0.26889626 -389.3204 0 1422700 -389.3204 -389.3204 -0.17275615 -0.20994405 -0.16198888 -0.14633552 -389.3204 0 1422711 -389.3204 -389.3204 0.0014624252 -0.017532366 0.01406309 0.0078565508 -389.3204 0 Loop time of 0.485494 on 1 procs for 774 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 = -389.31839597 -389.320401455 -389.320401455 Force two-norm initial, final = 0.56428 3.62945e-05 Force max component initial, final = 0.436795 2.12846e-05 Final line search alpha, max atom move = 1 2.12846e-05 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38884 | 0.38884 | 0.38884 | 0.0 | 80.09 Neigh | 0.029624 | 0.029624 | 0.029624 | 0.0 | 6.10 Comm | 0.017338 | 0.017338 | 0.017338 | 0.0 | 3.57 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.12 Other | | 0.04895 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 1422711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422711 -389.32885 -389.32885 79.27868 41.695581 -0.81772333 196.95818 -389.32885 0 1422800 -389.32918 -389.32918 -1.1773936 -1.7774775 -1.6037796 -0.15092365 -389.32918 0 1422900 -389.32918 -389.32918 -0.5545963 -0.59174073 0.72751066 -1.7995588 -389.32918 0 1423000 -389.32919 -389.32919 -0.041546875 -0.67363022 0.53077687 0.018212719 -389.32919 0 1423100 -389.32919 -389.32919 0.045938419 0.053735794 0.026370561 0.057708901 -389.32919 0 1423200 -389.32919 -389.32919 0.0016079211 0.0016348584 0.001575907 0.0016129979 -389.32919 0 1423300 -389.32919 -389.32919 -9.5158486e-08 5.7943607e-07 2.205926e-07 -1.0855041e-06 -389.32919 0 1423374 -389.32919 -389.32919 1.0102037e-08 1.6930367e-08 -6.3305219e-09 1.9706267e-08 -389.32919 0 Loop time of 0.443898 on 1 procs for 663 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.328847354 -389.329185305 -389.329185305 Force two-norm initial, final = 0.245901 3.28211e-11 Force max component initial, final = 0.239149 2.39239e-11 Final line search alpha, max atom move = 1 2.39239e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35284 | 0.35284 | 0.35284 | 0.0 | 79.49 Neigh | 0.028417 | 0.028417 | 0.028417 | 0.0 | 6.40 Comm | 0.015937 | 0.015937 | 0.015937 | 0.0 | 3.59 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.13 Other | | 0.04602 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 1423374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423374 -389.33294 -389.33294 23.482697 9.6957131 -1.350036 62.102414 -389.33294 0 1423400 -389.33296 -389.33296 -2.8381002 -0.83539598 -4.9984874 -2.6804171 -389.33296 0 1423500 -389.33297 -389.33297 -0.00081298536 0.060921886 -0.02644026 -0.036920582 -389.33297 0 1423600 -389.33297 -389.33297 0.00031026692 0.0018031789 -0.0030619249 0.0021895468 -389.33297 0 1423633 -389.33297 -389.33297 -9.0145248e-06 -0.00016436518 0.00015756888 -2.0247274e-05 -389.33297 0 Loop time of 0.150194 on 1 procs for 259 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 = -389.332938676 -389.332966861 -389.332966861 Force two-norm initial, final = 0.0767917 4.94084e-07 Force max component initial, final = 0.075417 1.99615e-07 Final line search alpha, max atom move = 1 1.99615e-07 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12558 | 0.12558 | 0.12558 | 0.0 | 83.61 Neigh | 0.0036798 | 0.0036798 | 0.0036798 | 0.0 | 2.45 Comm | 0.0051031 | 0.0051031 | 0.0051031 | 0.0 | 3.40 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.03 Modify | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.13 Other | | 0.01559 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 1423633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423633 -389.33098 -389.33098 -11.457929 -1.6378847 -2.6009401 -30.134961 -389.33098 0 1423700 -389.33099 -389.33099 0.08999631 0.037993877 0.20084986 0.03114519 -389.33099 0 1423800 -389.33099 -389.33099 -0.0094071743 0.03005876 -0.10251906 0.044238781 -389.33099 0 1423900 -389.33099 -389.33099 -0.0064108641 -0.023537731 0.0084070278 -0.0041018889 -389.33099 0 1423933 -389.33099 -389.33099 0.0022434887 0.0015630116 0.0022639654 0.0029034892 -389.33099 0 Loop time of 0.168387 on 1 procs for 300 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 = -389.330978911 -389.330985787 -389.330985787 Force two-norm initial, final = 0.0370068 6.40193e-06 Force max component initial, final = 0.0365973 3.52621e-06 Final line search alpha, max atom move = 1 3.52621e-06 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14083 | 0.14083 | 0.14083 | 0.0 | 83.64 Neigh | 0.0041711 | 0.0041711 | 0.0041711 | 0.0 | 2.48 Comm | 0.0058193 | 0.0058193 | 0.0058193 | 0.0 | 3.46 Output | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.02 Modify | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.15 Other | | 0.01728 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 1423933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423933 -389.32307 -389.32307 -32.465409 -10.729452 -4.5121328 -82.154643 -389.32307 0 1424000 -389.32313 -389.32313 -7.2008185 -4.8571015 -5.8962621 -10.849092 -389.32313 0 1424100 -389.32313 -389.32313 -0.063011339 -0.10520725 -0.025564671 -0.058262098 -389.32313 0 1424200 -389.32313 -389.32313 -0.011534639 -0.003725088 -0.018738711 -0.012140119 -389.32313 0 1424300 -389.32313 -389.32313 0.00010546127 -0.0019043933 0.00061828491 0.0016024921 -389.32313 0 1424314 -389.32313 -389.32313 9.545949e-05 8.0766164e-05 7.729911e-05 0.0001283132 -389.32313 0 Loop time of 0.224239 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 = -389.323065982 -389.323130054 -389.323130054 Force two-norm initial, final = 0.101466 3.35423e-07 Force max component initial, final = 0.0997703 1.55837e-07 Final line search alpha, max atom move = 1 1.55837e-07 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17854 | 0.17854 | 0.17854 | 0.0 | 79.62 Neigh | 0.015418 | 0.015418 | 0.015418 | 0.0 | 6.88 Comm | 0.0079927 | 0.0079927 | 0.0079927 | 0.0 | 3.56 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.04 Modify | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.15 Other | | 0.02186 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 1424314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424314 -389.31065 -389.31065 -112.03232 -151.71689 -8.2182416 -176.16182 -389.31065 0 1424400 -389.31114 -389.31114 -2.2463138 -19.620159 7.6490247 5.2321931 -389.31114 0 1424500 -389.31118 -389.31118 0.38758161 0.41340641 0.27647811 0.4728603 -389.31118 0 1424600 -389.31118 -389.31118 1.2827549 0.24284514 1.2611456 2.3442738 -389.31118 0 1424700 -389.31118 -389.31118 0.1877912 0.19503769 -0.060636865 0.42897278 -389.31118 0 1424800 -389.31118 -389.31118 0.21008619 0.4003989 0.33313612 -0.10327644 -389.31118 0 1424900 -389.31118 -389.31118 0.07090974 0.19468953 -0.036838835 0.054878528 -389.31118 0 1425000 -389.31118 -389.31118 0.031906406 0.036165396 0.033157375 0.026396446 -389.31118 0 1425100 -389.31118 -389.31118 0.00044124994 0.0033774807 -0.014266978 0.012213247 -389.31118 0 1425200 -389.31118 -389.31118 6.2252998e-05 -0.0023604335 0.0028808095 -0.00033361702 -389.31118 0 1425300 -389.31118 -389.31118 7.2842327e-06 -6.5587092e-05 0.00014530951 -5.7869717e-05 -389.31118 0 1425385 -389.31118 -389.31118 1.3302172e-05 -9.9947813e-06 2.5413922e-05 2.4487376e-05 -389.31118 0 Loop time of 0.634093 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 = -389.310645407 -389.311177697 -389.311177697 Force two-norm initial, final = 0.284466 3.02914e-07 Force max component initial, final = 0.21392 5.83616e-08 Final line search alpha, max atom move = 1 5.83616e-08 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53146 | 0.53146 | 0.53146 | 0.0 | 83.81 Neigh | 0.013229 | 0.013229 | 0.013229 | 0.0 | 2.09 Comm | 0.021342 | 0.021342 | 0.021342 | 0.0 | 3.37 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.14 Other | | 0.06699 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 1425385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425385 -389.30112 -389.30112 -230.32159 -333.21879 -41.566746 -316.17923 -389.30112 0 1425400 -389.30267 -389.30267 -61.235746 -42.206892 -134.00918 -7.4911637 -389.30267 0 1425500 -389.30533 -389.30533 -19.073332 -8.8397487 -36.572332 -11.807915 -389.30533 0 1425600 -389.30539 -389.30539 3.5397085 4.663422 3.7937521 2.1619514 -389.30539 0 1425700 -389.3054 -389.3054 0.048801046 0.092792015 0.027120156 0.026490966 -389.3054 0 1425800 -389.3054 -389.3054 -0.03105472 -0.35529765 0.089041347 0.17309214 -389.3054 0 1425900 -389.3054 -389.3054 -2.4937045e-05 -0.00019345371 8.5866749e-05 3.277583e-05 -389.3054 0 1426000 -389.3054 -389.3054 -4.3598555e-06 2.093856e-05 -3.8516197e-05 4.4980706e-06 -389.3054 0 1426001 -389.3054 -389.3054 -3.0952114e-07 -2.2049932e-06 2.3035081e-06 -1.0270783e-06 -389.3054 0 Loop time of 0.39741 on 1 procs for 616 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 = -389.301121595 -389.305397795 -389.305397795 Force two-norm initial, final = 0.563982 1.51287e-08 Force max component initial, final = 0.404522 4.22143e-09 Final line search alpha, max atom move = 1 4.22143e-09 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31104 | 0.31104 | 0.31104 | 0.0 | 78.27 Neigh | 0.031436 | 0.031436 | 0.031436 | 0.0 | 7.91 Comm | 0.014508 | 0.014508 | 0.014508 | 0.0 | 3.65 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.15 Other | | 0.03974 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14409 ave 14409 max 14409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14409 Ave neighs/atom = 124.216 Neighbor list builds = 102 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 : 1426001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426001 -389.30802 -389.30802 -262.52468 -254.51244 -138.37149 -394.69012 -389.30802 0 1426100 -389.3123 -389.3123 -23.089984 -63.363294 12.035846 -17.942505 -389.3123 0 1426200 -389.31262 -389.31262 4.0883603 9.6467561 -0.28752528 2.9058501 -389.31262 0 1426300 -389.31263 -389.31263 -1.803076 -0.86152402 -2.4357673 -2.1119366 -389.31263 0 1426400 -389.31263 -389.31263 0.50240706 0.63027334 0.12792007 0.74902777 -389.31263 0 1426500 -389.31263 -389.31263 0.013569956 0.0033431456 0.017933485 0.019433238 -389.31263 0 1426572 -389.31263 -389.31263 0.016061787 0.01116637 0.042261903 -0.0052429115 -389.31263 0 Loop time of 0.33962 on 1 procs for 571 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.30801597 -389.312633515 -389.312633515 Force two-norm initial, final = 0.600533 5.42668e-05 Force max component initial, final = 0.478553 5.11817e-05 Final line search alpha, max atom move = 1 5.11817e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26862 | 0.26862 | 0.26862 | 0.0 | 79.10 Neigh | 0.025257 | 0.025257 | 0.025257 | 0.0 | 7.44 Comm | 0.012242 | 0.012242 | 0.012242 | 0.0 | 3.60 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.13 Other | | 0.03299 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 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 : 1426572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426572 -389.32357 -389.32357 -249.71443 -159.64306 -212.22764 -377.27257 -389.32357 0 1426600 -389.32572 -389.32572 21.347001 16.720222 29.324511 17.996271 -389.32572 0 1426700 -389.3265 -389.3265 -0.14981677 -1.5820991 -0.23962891 1.3722777 -389.3265 0 1426800 -389.32653 -389.32653 1.5907137 2.2259673 1.0762571 1.4699167 -389.32653 0 1426900 -389.32653 -389.32653 0.61106609 0.64877488 1.2792448 -0.094821429 -389.32653 0 1427000 -389.32653 -389.32653 0.10249009 0.10126668 0.10899063 0.097212945 -389.32653 0 1427100 -389.32653 -389.32653 4.1932446e-06 -0.00014541651 1.4609302e-05 0.00014338694 -389.32653 0 1427177 -389.32653 -389.32653 2.7060227e-05 2.8757611e-05 3.0835612e-05 2.1587459e-05 -389.32653 0 Loop time of 0.37195 on 1 procs for 605 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.323565789 -389.326533696 -389.326533696 Force two-norm initial, final = 0.568406 8.09113e-08 Force max component initial, final = 0.456996 3.73311e-08 Final line search alpha, max atom move = 1 3.73311e-08 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28831 | 0.28831 | 0.28831 | 0.0 | 77.51 Neigh | 0.033943 | 0.033943 | 0.033943 | 0.0 | 9.13 Comm | 0.013633 | 0.013633 | 0.013633 | 0.0 | 3.67 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.12 Other | | 0.03549 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14438 Ave neighs/atom = 124.466 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 : 1427177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427177 -389.34078 -389.34078 -232.82591 -104.65489 -218.00193 -375.82089 -389.34078 0 1427200 -389.34287 -389.34287 27.521958 31.598372 26.470118 24.497386 -389.34287 0 1427300 -389.3434 -389.3434 -0.70866562 0.32887305 -1.201826 -1.2530439 -389.3434 0 1427400 -389.34342 -389.34342 1.1535451 4.1303726 1.9906115 -2.6603489 -389.34342 0 1427500 -389.34342 -389.34342 0.13489702 0.17192134 0.13028644 0.10248329 -389.34342 0 1427600 -389.34342 -389.34342 0.027892995 0.012564625 0.037972306 0.033142055 -389.34342 0 1427700 -389.34342 -389.34342 0.16618417 0.16026648 -0.12692866 0.46521468 -389.34342 0 1427800 -389.34342 -389.34342 0.10005374 0.13953561 0.07688178 0.083743833 -389.34342 0 1427900 -389.34342 -389.34342 -0.022387416 -0.019381186 -0.049530424 0.0017493613 -389.34342 0 1428000 -389.34342 -389.34342 -0.010942957 -0.013649522 -0.016381486 -0.0027978629 -389.34342 0 1428013 -389.34342 -389.34342 0.01284619 0.017599904 0.010765041 0.010173626 -389.34342 0 Loop time of 0.489878 on 1 procs for 836 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 = -389.340781956 -389.34341589 -389.34341589 Force two-norm initial, final = 0.552543 2.98355e-05 Force max component initial, final = 0.454949 2.12901e-05 Final line search alpha, max atom move = 1 2.12901e-05 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39319 | 0.39319 | 0.39319 | 0.0 | 80.26 Neigh | 0.028925 | 0.028925 | 0.028925 | 0.0 | 5.90 Comm | 0.017273 | 0.017273 | 0.017273 | 0.0 | 3.53 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.03 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.13 Other | | 0.04975 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14438 Ave neighs/atom = 124.466 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 : 1428013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428013 -389.35791 -389.35791 -215.16696 -75.184976 -190.27777 -380.03812 -389.35791 0 1428100 -389.36045 -389.36045 -1.8615132 1.7461374 9.6567895 -16.987466 -389.36045 0 1428200 -389.36046 -389.36046 -1.5798019 -3.4049964 -0.33037417 -1.0040353 -389.36046 0 1428300 -389.36046 -389.36046 -0.4937889 -0.83187045 0.62580016 -1.2752964 -389.36046 0 1428400 -389.36046 -389.36046 0.1034528 0.064441497 0.11314025 0.13277666 -389.36046 0 1428500 -389.36046 -389.36046 0.0011672591 0.00021903745 0.0027833157 0.0004994242 -389.36046 0 1428525 -389.36046 -389.36046 -0.0021221639 -0.002319167 -0.0019102668 -0.0021370578 -389.36046 0 Loop time of 0.316064 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 = -389.357909729 -389.36046198 -389.36046198 Force two-norm initial, final = 0.535406 5.0435e-06 Force max component initial, final = 0.459822 2.80421e-06 Final line search alpha, max atom move = 1 2.80421e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24857 | 0.24857 | 0.24857 | 0.0 | 78.65 Neigh | 0.024612 | 0.024612 | 0.024612 | 0.0 | 7.79 Comm | 0.011607 | 0.011607 | 0.011607 | 0.0 | 3.67 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.12 Other | | 0.03081 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 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 : 1428525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428525 -389.37272 -389.37272 -201.75567 -63.727725 -155.45654 -386.08274 -389.37272 0 1428600 -389.37538 -389.37538 -3.2901216 -0.41516446 -6.1419153 -3.3132851 -389.37538 0 1428700 -389.37544 -389.37544 -0.47301993 0.17302357 -1.1836796 -0.40840379 -389.37544 0 1428800 -389.37545 -389.37545 0.013963813 0.00011647458 0.046715725 -0.0049407606 -389.37545 0 1428846 -389.37545 -389.37545 -0.0094787648 0.0024719898 -0.0067749149 -0.024133369 -389.37545 0 Loop time of 0.189236 on 1 procs for 321 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 = -389.372723814 -389.375445535 -389.375445535 Force two-norm initial, final = 0.523545 3.53921e-05 Force max component initial, final = 0.466934 2.91917e-05 Final line search alpha, max atom move = 1 2.91917e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14726 | 0.14726 | 0.14726 | 0.0 | 77.82 Neigh | 0.016404 | 0.016404 | 0.016404 | 0.0 | 8.67 Comm | 0.0071211 | 0.0071211 | 0.0071211 | 0.0 | 3.76 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.02 Modify | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.11 Other | | 0.0182 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 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 : 1428846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428846 -389.38598 -389.38598 -300.55837 -151.73778 -147.4551 -602.48222 -389.38598 0 1428900 -389.39196 -389.39196 28.583373 44.227324 67.019398 -25.496604 -389.39196 0 1429000 -389.39283 -389.39283 0.57656093 -0.078204062 -0.24311891 2.0510058 -389.39283 0 1429100 -389.39284 -389.39284 0.63259781 0.76521713 0.76354353 0.36903278 -389.39284 0 1429200 -389.39284 -389.39284 -0.31728462 0.10751441 0.17839576 -1.237764 -389.39284 0 1429300 -389.39284 -389.39284 -0.023305002 -0.039096675 -0.023090535 -0.0077277942 -389.39284 0 1429400 -389.39284 -389.39284 0.037843772 0.037590093 0.028547686 0.047393536 -389.39284 0 1429500 -389.39284 -389.39284 0.020360736 0.0037138626 0.006223579 0.051144768 -389.39284 0 1429600 -389.39284 -389.39284 0.00027680342 0.0088097909 -0.010080278 0.0021008973 -389.39284 0 1429611 -389.39284 -389.39284 7.6451233e-05 0.00021632184 -2.432292e-05 3.7354779e-05 -389.39284 0 Loop time of 0.479145 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 = -389.385982971 -389.392840233 -389.392840233 Force two-norm initial, final = 0.785995 1.53955e-06 Force max component initial, final = 0.728339 2.7863e-07 Final line search alpha, max atom move = 1 2.7863e-07 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36707 | 0.36707 | 0.36707 | 0.0 | 76.61 Neigh | 0.046098 | 0.046098 | 0.046098 | 0.0 | 9.62 Comm | 0.018735 | 0.018735 | 0.018735 | 0.0 | 3.91 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.13 Other | | 0.04652 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 150 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429611 -389.41699 -389.41699 -506.18112 -403.54979 -248.58852 -866.40504 -389.41699 0 1429700 -389.42843 -389.42843 27.515183 -23.356872 40.974914 64.927507 -389.42843 0 1429800 -389.42882 -389.42882 -1.8489985 -3.5863155 1.2532653 -3.2139451 -389.42882 0 1429900 -389.42882 -389.42882 3.4239576 3.6622812 3.1334994 3.4760922 -389.42882 0 1430000 -389.42882 -389.42882 -0.13754533 -0.089094127 -0.14391216 -0.17962971 -389.42882 0 1430100 -389.42882 -389.42882 -0.19455129 -0.15483776 -0.24005054 -0.18876557 -389.42882 0 1430200 -389.42882 -389.42882 -0.0019533653 -0.014018768 0.0028126235 0.0053460492 -389.42882 0 1430291 -389.42882 -389.42882 0.020665537 0.025962043 0.016168421 0.019866147 -389.42882 0 Loop time of 0.437282 on 1 procs for 680 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 = -389.416994481 -389.428822694 -389.428822694 Force two-norm initial, final = 1.21076 4.45727e-05 Force max component initial, final = 1.04649 3.13228e-05 Final line search alpha, max atom move = 1 3.13228e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33286 | 0.33286 | 0.33286 | 0.0 | 76.12 Neigh | 0.045421 | 0.045421 | 0.045421 | 0.0 | 10.39 Comm | 0.016449 | 0.016449 | 0.016449 | 0.0 | 3.76 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.02 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.13 Other | | 0.04192 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 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 : 1430291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430291 -389.47423 -389.47423 -479.3476 -392.94759 -252.94151 -792.15371 -389.47423 0 1430300 -389.4793 -389.4793 -34.508124 -66.463616 -92.408907 55.348151 -389.4793 0 1430400 -389.48276 -389.48276 2.0362907 1.2080428 2.8706024 2.0302269 -389.48276 0 1430500 -389.48279 -389.48279 -0.95579012 -2.4746933 0.67723234 -1.0699094 -389.48279 0 1430600 -389.48279 -389.48279 -1.3376241 -1.0360196 -0.57498002 -2.4018726 -389.48279 0 1430700 -389.48279 -389.48279 0.043492637 -0.4380495 0.20503514 0.36349228 -389.48279 0 1430800 -389.48279 -389.48279 -0.15991524 -0.23131185 -0.1537898 -0.094644068 -389.48279 0 1430900 -389.48279 -389.48279 0.010187337 0.06702109 0.12116781 -0.15762689 -389.48279 0 1431000 -389.48279 -389.48279 0.042640619 0.059673947 0.063432468 0.0048154432 -389.48279 0 1431100 -389.48279 -389.48279 -7.3646486e-05 -7.272636e-05 -0.0021561571 0.002007944 -389.48279 0 1431193 -389.48279 -389.48279 0.0084323626 0.0046698868 0.0090361905 0.011591011 -389.48279 0 Loop time of 0.505805 on 1 procs for 902 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 = -389.474228114 -389.48278741 -389.48278741 Force two-norm initial, final = 1.13046 1.86433e-05 Force max component initial, final = 0.955721 1.39852e-05 Final line search alpha, max atom move = 1 1.39852e-05 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41901 | 0.41901 | 0.41901 | 0.0 | 82.84 Neigh | 0.017081 | 0.017081 | 0.017081 | 0.0 | 3.38 Comm | 0.017456 | 0.017456 | 0.017456 | 0.0 | 3.45 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.04 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.13 Other | | 0.05136 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 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 : 1431193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431193 -389.53589 -389.53589 -356.27043 -261.05763 -173.11986 -634.63381 -389.53589 0 1431200 -389.53932 -389.53932 -31.942602 -12.794962 -1.3543769 -81.678468 -389.53932 0 1431300 -389.54113 -389.54113 -29.338882 -7.8662767 -7.3306641 -72.819705 -389.54113 0 1431400 -389.54122 -389.54122 1.556846 1.646521 1.8478936 1.1761235 -389.54122 0 1431500 -389.54122 -389.54122 0.38101053 0.58951542 0.21834124 0.33517493 -389.54122 0 1431600 -389.54122 -389.54122 0.21911045 -0.6875315 0.99277084 0.352092 -389.54122 0 1431700 -389.54122 -389.54122 -0.0073789471 -0.00038711516 0.0054216714 -0.027171397 -389.54122 0 1431800 -389.54122 -389.54122 -0.0014471977 -0.0014297034 -0.0011360371 -0.0017758525 -389.54122 0 1431900 -389.54122 -389.54122 0.00021724256 0.00022072417 0.00021765177 0.00021335173 -389.54122 0 1432000 -389.54122 -389.54122 -1.4660775e-07 -1.3091501e-07 -1.4878307e-07 -1.6012518e-07 -389.54122 0 1432100 -389.54122 -389.54122 1.7959303e-10 2.3644979e-09 -6.6944961e-10 -1.1562692e-09 -389.54122 0 1432108 -389.54122 -389.54122 -3.5638804e-10 3.7445466e-10 -2.8976848e-10 -1.1538503e-09 -389.54122 0 Loop time of 0.542519 on 1 procs for 915 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 = -389.535891064 -389.541218414 -389.541218414 Force two-norm initial, final = 0.873494 3.76702e-12 Force max component initial, final = 0.765043 1.3911e-12 Final line search alpha, max atom move = 1 1.3911e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44404 | 0.44404 | 0.44404 | 0.0 | 81.85 Neigh | 0.023143 | 0.023143 | 0.023143 | 0.0 | 4.27 Comm | 0.018903 | 0.018903 | 0.018903 | 0.0 | 3.48 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.03 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.14 Other | | 0.05553 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 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 : 1432108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432108 -389.58945 -389.58945 -247.51029 -169.46865 -99.258944 -473.80328 -389.58945 0 1432200 -389.5924 -389.5924 -7.3110997 -10.076472 -7.0152386 -4.8415881 -389.5924 0 1432300 -389.59242 -389.59242 0.06796718 -0.093802303 0.1059161 0.19178774 -389.59242 0 1432400 -389.59242 -389.59242 -0.20672276 -0.16844672 -0.25808054 -0.19364102 -389.59242 0 1432437 -389.59242 -389.59242 5.7343166e-05 -2.7724707e-06 0.00027846993 -0.00010366796 -389.59242 0 Loop time of 0.228359 on 1 procs for 329 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 = -389.589447656 -389.592424602 -389.592424602 Force two-norm initial, final = 0.635047 8.92983e-07 Force max component initial, final = 0.570855 3.35366e-07 Final line search alpha, max atom move = 1 3.35366e-07 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16736 | 0.16736 | 0.16736 | 0.0 | 73.29 Neigh | 0.030294 | 0.030294 | 0.030294 | 0.0 | 13.27 Comm | 0.0087979 | 0.0087979 | 0.0087979 | 0.0 | 3.85 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.12 Other | | 0.02159 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 1432437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432437 -389.62747 -389.62747 -154.40818 -114.53908 -41.026559 -307.65889 -389.62747 0 1432500 -389.62871 -389.62871 -1.4516659 -3.7065944 3.5708494 -4.2192528 -389.62871 0 1432600 -389.62874 -389.62874 -0.016394743 0.11241094 -0.53440144 0.37280626 -389.62874 0 1432700 -389.62874 -389.62874 -0.041889939 -0.13564973 0.32216239 -0.31218248 -389.62874 0 1432800 -389.62874 -389.62874 0.05017787 0.052816985 0.045329389 0.052387237 -389.62874 0 1432900 -389.62874 -389.62874 0.0028144714 0.0081760242 -0.0187571 0.01902449 -389.62874 0 1432925 -389.62874 -389.62874 0.0010021577 -0.0057801211 0.00051970357 0.0082668907 -389.62874 0 Loop time of 0.28376 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 = -389.627474461 -389.628739684 -389.628739684 Force two-norm initial, final = 0.410281 1.22215e-05 Force max component initial, final = 0.37055 9.95787e-06 Final line search alpha, max atom move = 1 9.95787e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2338 | 0.2338 | 0.2338 | 0.0 | 82.39 Neigh | 0.0098941 | 0.0098941 | 0.0098941 | 0.0 | 3.49 Comm | 0.0099053 | 0.0099053 | 0.0099053 | 0.0 | 3.49 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.03 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.13 Other | | 0.0297 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432925 -389.64619 -389.64619 -71.693062 -75.819378 4.1792955 -143.43911 -389.64619 0 1433000 -389.64646 -389.64646 0.76752503 1.6569231 -0.68590914 1.3315612 -389.64646 0 1433100 -389.64647 -389.64647 1.0787704 0.75407622 1.443895 1.0383398 -389.64647 0 1433200 -389.64647 -389.64647 0.96250893 0.37935684 1.0354413 1.4727287 -389.64647 0 1433300 -389.64647 -389.64647 0.38014372 0.29259247 0.40826088 0.4395778 -389.64647 0 1433400 -389.64647 -389.64647 -0.023190856 0.061874878 0.024637904 -0.15608535 -389.64647 0 1433486 -389.64647 -389.64647 -6.0267784e-05 0.0011215996 0.0016708532 -0.0029732561 -389.64647 0 Loop time of 0.32631 on 1 procs for 561 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 = -389.646193241 -389.646469621 -389.646469621 Force two-norm initial, final = 0.200807 4.37259e-06 Force max component initial, final = 0.172725 3.58049e-06 Final line search alpha, max atom move = 1 3.58049e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26897 | 0.26897 | 0.26897 | 0.0 | 82.43 Neigh | 0.011524 | 0.011524 | 0.011524 | 0.0 | 3.53 Comm | 0.011399 | 0.011399 | 0.011399 | 0.0 | 3.49 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.13 Other | | 0.03393 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 1433486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433486 -389.64558 -389.64558 3.1017228 -36.19241 38.024786 7.4727924 -389.64558 0 1433500 -389.64559 -389.64559 -0.24322571 0.45789762 -1.0316606 -0.15591416 -389.64559 0 1433600 -389.64559 -389.64559 -0.047344386 -0.13121439 -0.11657192 0.10575315 -389.64559 0 1433700 -389.64559 -389.64559 -0.0028183536 -0.078426038 0.13472439 -0.064753415 -389.64559 0 1433798 -389.64559 -389.64559 -0.038449259 -0.061807324 -0.016596198 -0.036944256 -389.64559 0 Loop time of 0.165263 on 1 procs for 312 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 = -389.64558296 -389.64558649 -389.64558649 Force two-norm initial, final = 0.0638939 0.000106855 Force max component initial, final = 0.045784 7.44247e-05 Final line search alpha, max atom move = 1 7.44247e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14195 | 0.14195 | 0.14195 | 0.0 | 85.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054839 | 0.0054839 | 0.0054839 | 0.0 | 3.32 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.02 Modify | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.15 Other | | 0.01755 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 1433798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433798 -389.62874 -389.62874 71.548484 18.178308 61.736599 134.73055 -389.62874 0 1433800 -389.62876 -389.62876 -6.6456063 5.0804049 -3.332262 -21.684962 -389.62876 0 1433900 -389.62898 -389.62898 1.5413289 1.6500779 1.0468118 1.927097 -389.62898 0 1434000 -389.62898 -389.62898 -0.081112137 -0.083015233 -0.049090036 -0.11123114 -389.62898 0 1434100 -389.62898 -389.62898 -0.021257656 -0.019096394 -0.01376327 -0.030913305 -389.62898 0 1434200 -389.62898 -389.62898 -0.0059861112 0.0023992254 -0.006364801 -0.013992758 -389.62898 0 1434300 -389.62898 -389.62898 0.00020875793 0.0001745005 0.00035099141 0.00010078189 -389.62898 0 1434393 -389.62898 -389.62898 -1.3367245e-05 -1.1857417e-05 -2.7237997e-05 -1.0063204e-06 -389.62898 0 Loop time of 0.333904 on 1 procs for 595 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 = -389.628743283 -389.628976929 -389.628976929 Force two-norm initial, final = 0.184876 3.58599e-08 Force max component initial, final = 0.162224 3.2799e-08 Final line search alpha, max atom move = 1 3.2799e-08 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27598 | 0.27598 | 0.27598 | 0.0 | 82.65 Neigh | 0.011022 | 0.011022 | 0.011022 | 0.0 | 3.30 Comm | 0.011793 | 0.011793 | 0.011793 | 0.0 | 3.53 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.13 Other | | 0.03458 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 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 : 1434393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434393 -389.6008 -389.6008 138.83244 103.11228 77.786458 235.59857 -389.6008 0 1434400 -389.60126 -389.60126 -7.4791453 -4.0813326 -2.4730807 -15.883023 -389.60126 0 1434500 -389.60149 -389.60149 -4.8501628 -7.0566374 -2.4364454 -5.0574055 -389.60149 0 1434600 -389.6015 -389.6015 -0.0062963079 0.021107104 -0.041912104 0.0019160763 -389.6015 0 1434700 -389.6015 -389.6015 -0.001690048 0.0088797014 -0.0091073047 -0.0048425406 -389.6015 0 1434760 -389.6015 -389.6015 -5.5642299e-05 4.0257855e-05 -7.4015896e-05 -0.00013316886 -389.6015 0 Loop time of 0.217913 on 1 procs for 367 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 = -389.600802264 -389.601495193 -389.601495193 Force two-norm initial, final = 0.331815 1.93795e-06 Force max component initial, final = 0.283701 4.08463e-07 Final line search alpha, max atom move = 1 4.08463e-07 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17212 | 0.17212 | 0.17212 | 0.0 | 78.98 Neigh | 0.016191 | 0.016191 | 0.016191 | 0.0 | 7.43 Comm | 0.0078902 | 0.0078902 | 0.0078902 | 0.0 | 3.62 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.03 Modify | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.14 Other | | 0.02134 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 50 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434760 -389.56818 -389.56818 215.53135 240.0125 90.032399 316.54914 -389.56818 0 1434800 -389.56933 -389.56933 -36.575883 -34.850422 -28.181809 -46.695417 -389.56933 0 1434900 -389.56943 -389.56943 1.5627267 0.2475873 -0.2386695 4.6792624 -389.56943 0 1435000 -389.56943 -389.56943 0.98112646 1.5052503 0.807793 0.63033609 -389.56943 0 1435100 -389.56943 -389.56943 -0.13508177 0.24515063 -0.49851362 -0.15188231 -389.56943 0 1435200 -389.56943 -389.56943 -4.3344162e-05 -0.00030557889 0.00031087206 -0.00013532566 -389.56943 0 1435296 -389.56943 -389.56943 -4.0413939e-05 -0.00014114445 4.2662392e-05 -2.275976e-05 -389.56943 0 Loop time of 0.314022 on 1 procs for 536 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 = -389.568178692 -389.569430288 -389.569430288 Force two-norm initial, final = 0.499869 1.81438e-07 Force max component initial, final = 0.38125 1.70008e-07 Final line search alpha, max atom move = 1 1.70008e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25323 | 0.25323 | 0.25323 | 0.0 | 80.64 Neigh | 0.01818 | 0.01818 | 0.01818 | 0.0 | 5.79 Comm | 0.011058 | 0.011058 | 0.011058 | 0.0 | 3.52 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.12 Other | | 0.0311 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 1435296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435296 -389.57273 -389.57273 -14.820769 -5.9279429 -6.6203459 -31.914018 -389.57273 0 1435300 -389.57273 -389.57273 -28.312634 -43.862642 -43.496461 2.4212003 -389.57273 0 1435400 -389.57275 -389.57275 -0.00041448931 0.13474207 -0.0003696324 -0.13561591 -389.57275 0 1435500 -389.57275 -389.57275 0.00024751515 -0.0064922488 0.0062116138 0.0010231804 -389.57275 0 1435504 -389.57275 -389.57275 0.00050822646 -0.0012099661 0.0021074565 0.00062718896 -389.57275 0 Loop time of 0.118479 on 1 procs for 208 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 = -389.572731331 -389.572745338 -389.572745338 Force two-norm initial, final = 0.041199 3.30025e-06 Force max component initial, final = 0.0384484 2.53887e-06 Final line search alpha, max atom move = 1 2.53887e-06 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098689 | 0.098689 | 0.098689 | 0.0 | 83.30 Neigh | 0.0035732 | 0.0035732 | 0.0035732 | 0.0 | 3.02 Comm | 0.0040219 | 0.0040219 | 0.0040219 | 0.0 | 3.39 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.04 Modify | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.14 Other | | 0.01199 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 1435504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435504 -389.54174 -389.54174 309.46756 441.24568 102.15128 385.00573 -389.54174 0 1435600 -389.54367 -389.54367 -30.916546 -21.52043 -40.986925 -30.242283 -389.54367 0 1435700 -389.54368 -389.54368 -0.37235764 -0.48473906 -0.45878228 -0.17355157 -389.54368 0 1435800 -389.54368 -389.54368 -0.28642891 -0.45804916 0.094119577 -0.49535714 -389.54368 0 1435900 -389.54368 -389.54368 -0.086265021 -0.10372662 -0.090066627 -0.065001812 -389.54368 0 1436000 -389.54368 -389.54368 -0.00050161123 -0.00035469613 -0.0039381539 0.0027880164 -389.54368 0 1436076 -389.54368 -389.54368 -0.00042895142 -0.00039804563 -0.00044999419 -0.00043881445 -389.54368 0 Loop time of 0.31628 on 1 procs for 572 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.541738602 -389.54367658 -389.54367658 Force two-norm initial, final = 0.724875 9.04742e-07 Force max component initial, final = 0.531579 5.42528e-07 Final line search alpha, max atom move = 1 5.42528e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26419 | 0.26419 | 0.26419 | 0.0 | 83.53 Neigh | 0.0090308 | 0.0090308 | 0.0090308 | 0.0 | 2.86 Comm | 0.010655 | 0.010655 | 0.010655 | 0.0 | 3.37 Output | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.02 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.14 Other | | 0.03192 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14627 ave 14627 max 14627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14627 Ave neighs/atom = 126.095 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 : 1436076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436076 -389.52313 -389.52313 380.41344 606.7526 105.12284 429.36487 -389.52313 0 1436100 -389.52522 -389.52522 21.260557 19.036676 20.07233 24.672666 -389.52522 0 1436200 -389.52559 -389.52559 2.7158456 -1.0073894 5.9662411 3.188685 -389.52559 0 1436300 -389.5256 -389.5256 1.0051952 0.91920277 1.4902285 0.60615438 -389.5256 0 1436400 -389.5256 -389.5256 -0.020687223 -0.053138812 -0.018905019 0.0099821622 -389.5256 0 1436500 -389.5256 -389.5256 0.090548551 0.27496443 0.14962697 -0.15294574 -389.5256 0 1436600 -389.5256 -389.5256 0.096120761 0.1379632 0.04617858 0.1042205 -389.5256 0 1436700 -389.5256 -389.5256 0.047848017 0.11592344 -0.021882511 0.049503124 -389.5256 0 1436800 -389.5256 -389.5256 0.014893283 0.019243349 0.013185285 0.012251214 -389.5256 0 1436900 -389.5256 -389.5256 0.010619074 0.01169294 0.0066219771 0.013542306 -389.5256 0 1437000 -389.5256 -389.5256 0.00025354294 0.0017818424 0.00022834368 -0.0012495573 -389.5256 0 1437100 -389.5256 -389.5256 7.5288483e-05 0.00016238027 -6.6559305e-05 0.00013004448 -389.5256 0 1437200 -389.5256 -389.5256 -4.5587678e-07 1.6351135e-07 -9.0067947e-07 -6.3046222e-07 -389.5256 0 1437259 -389.5256 -389.5256 -1.4958553e-07 -1.1298542e-07 -1.8209918e-07 -1.53672e-07 -389.5256 0 Loop time of 0.690977 on 1 procs for 1183 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.52312944 -389.525604369 -389.525604369 Force two-norm initial, final = 0.912311 3.20253e-10 Force max component initial, final = 0.731299 2.19695e-10 Final line search alpha, max atom move = 1 2.19695e-10 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56782 | 0.56782 | 0.56782 | 0.0 | 82.18 Neigh | 0.027959 | 0.027959 | 0.027959 | 0.0 | 4.05 Comm | 0.023993 | 0.023993 | 0.023993 | 0.0 | 3.47 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.03 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.14 Other | | 0.07004 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14627 ave 14627 max 14627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14627 Ave neighs/atom = 126.095 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 : 1437259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437259 -389.51511 -389.51511 225.6206 268.91745 62.347122 345.59724 -389.51511 0 1437300 -389.51617 -389.51617 28.601041 41.612969 8.3049663 35.885188 -389.51617 0 1437400 -389.51634 -389.51634 2.2106376 3.708519 0.19771393 2.72568 -389.51634 0 1437500 -389.51634 -389.51634 -0.34970263 -0.39868313 -0.28539219 -0.36503257 -389.51634 0 1437591 -389.51634 -389.51634 0.067142817 0.047024554 0.076964012 0.077439884 -389.51634 0 Loop time of 0.228991 on 1 procs for 332 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 = -389.515106494 -389.516342413 -389.516342413 Force two-norm initial, final = 0.538435 0.000145228 Force max component initial, final = 0.416778 9.3385e-05 Final line search alpha, max atom move = 1 9.3385e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1705 | 0.1705 | 0.1705 | 0.0 | 74.46 Neigh | 0.027175 | 0.027175 | 0.027175 | 0.0 | 11.87 Comm | 0.0088031 | 0.0088031 | 0.0088031 | 0.0 | 3.84 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.12 Other | | 0.02219 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 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 : 1437591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437591 -389.50358 -389.50358 112.84606 3.3733553 33.431092 301.73374 -389.50358 0 1437600 -389.50395 -389.50395 -7.2756137 3.3514858 0.81915736 -25.997484 -389.50395 0 1437700 -389.50439 -389.50439 -7.1175247 -5.6895038 -0.9853043 -14.677766 -389.50439 0 1437800 -389.5044 -389.5044 -0.68079835 -0.094544126 -0.74023639 -1.2076145 -389.5044 0 1437888 -389.5044 -389.5044 -0.012560769 0.0033135206 -0.026516946 -0.014478881 -389.5044 0 Loop time of 0.209289 on 1 procs for 297 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 = -389.503582853 -389.504400613 -389.504400613 Force two-norm initial, final = 0.368936 4.15002e-05 Force max component initial, final = 0.364007 3.20016e-05 Final line search alpha, max atom move = 1 3.20016e-05 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15285 | 0.15285 | 0.15285 | 0.0 | 73.03 Neigh | 0.028001 | 0.028001 | 0.028001 | 0.0 | 13.38 Comm | 0.0081868 | 0.0081868 | 0.0081868 | 0.0 | 3.91 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.03 Modify | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.12 Other | | 0.01993 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437888 -389.48789 -389.48789 132.31111 13.967414 32.930127 350.03578 -389.48789 0 1437900 -389.48858 -389.48858 -34.798526 -15.111786 -20.912202 -68.371589 -389.48858 0 1438000 -389.48912 -389.48912 -5.797799 -4.8203209 -6.7640099 -5.8090662 -389.48912 0 1438100 -389.48913 -389.48913 -0.48582255 -0.61856321 -0.27888405 -0.56002041 -389.48913 0 1438200 -389.48913 -389.48913 -0.03614656 -0.062985152 -0.00022998739 -0.045224542 -389.48913 0 1438300 -389.48913 -389.48913 -0.0028922419 -0.002842474 0.000497682 -0.0063319338 -389.48913 0 1438400 -389.48913 -389.48913 0.00055448971 0.00063473188 0.000482507 0.00054623026 -389.48913 0 1438451 -389.48913 -389.48913 0.00057801554 0.00058404239 0.00050682373 0.00064318049 -389.48913 0 Loop time of 0.346897 on 1 procs for 563 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 = -389.487888216 -389.489130695 -389.489130695 Force two-norm initial, final = 0.426898 1.6306e-06 Force max component initial, final = 0.422373 7.75796e-07 Final line search alpha, max atom move = 1 7.75796e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27286 | 0.27286 | 0.27286 | 0.0 | 78.66 Neigh | 0.02686 | 0.02686 | 0.02686 | 0.0 | 7.74 Comm | 0.012616 | 0.012616 | 0.012616 | 0.0 | 3.64 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.13 Other | | 0.03402 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14607 ave 14607 max 14607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14607 Ave neighs/atom = 125.922 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 : 1438451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438451 -389.47104 -389.47104 169.01486 35.377609 37.779609 433.88737 -389.47104 0 1438500 -389.47324 -389.47324 -60.628967 -58.523031 -76.914901 -46.448969 -389.47324 0 1438600 -389.47375 -389.47375 -3.6976758 -18.058112 5.7574776 1.2076074 -389.47375 0 1438700 -389.47378 -389.47378 -0.041355467 0.20755831 -0.71902797 0.38740326 -389.47378 0 1438800 -389.47379 -389.47379 0.092745575 0.10195145 0.15154807 0.024737211 -389.47379 0 1438900 -389.47379 -389.47379 0.0034387703 0.0060823999 -0.0022914553 0.0065253662 -389.47379 0 1438945 -389.47379 -389.47379 0.0018955287 0.00087086311 0.0031019557 0.0017137672 -389.47379 0 Loop time of 0.328321 on 1 procs for 494 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.471040848 -389.473785145 -389.473785145 Force two-norm initial, final = 0.52993 5.40525e-06 Force max component initial, final = 0.523728 3.74841e-06 Final line search alpha, max atom move = 1 3.74841e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24839 | 0.24839 | 0.24839 | 0.0 | 75.65 Neigh | 0.035464 | 0.035464 | 0.035464 | 0.0 | 10.80 Comm | 0.012413 | 0.012413 | 0.012413 | 0.0 | 3.78 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.13 Other | | 0.03154 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14577 ave 14577 max 14577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14577 Ave neighs/atom = 125.664 Neighbor list builds = 113 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 : 1438945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438945 -389.45929 -389.45929 197.3747 39.673321 44.175502 508.27529 -389.45929 0 1439000 -389.4617 -389.4617 -43.80225 -85.92867 -35.386397 -10.091683 -389.4617 0 1439100 -389.46358 -389.46358 -60.535037 -130.30513 -38.045578 -13.2544 -389.46358 0 1439200 -389.46365 -389.46365 -0.27720999 -0.63999134 0.33505542 -0.52669404 -389.46365 0 1439300 -389.46365 -389.46365 -0.0945409 -0.070430912 -0.18615906 -0.027032722 -389.46365 0 1439400 -389.46365 -389.46365 -0.021198282 -0.0093972992 -0.056698047 0.0025004989 -389.46365 0 1439500 -389.46365 -389.46365 -1.1411532e-05 2.8325457e-05 -4.170481e-06 -5.8389571e-05 -389.46365 0 1439600 -389.46365 -389.46365 -1.5042239e-07 -2.4315792e-06 -1.3207652e-07 2.1123886e-06 -389.46365 0 1439700 -389.46365 -389.46365 1.0413541e-07 1.1667375e-07 1.5965848e-07 3.6074005e-08 -389.46365 0 1439743 -389.46365 -389.46365 1.550877e-08 2.1991543e-08 3.2630051e-09 2.1271761e-08 -389.46365 0 Loop time of 0.542159 on 1 procs for 798 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 = -389.459293229 -389.463654927 -389.463654927 Force two-norm initial, final = 0.62082 3.81597e-11 Force max component initial, final = 0.613933 2.65929e-11 Final line search alpha, max atom move = 1 2.65929e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40285 | 0.40285 | 0.40285 | 0.0 | 74.30 Neigh | 0.067321 | 0.067321 | 0.067321 | 0.0 | 12.42 Comm | 0.02056 | 0.02056 | 0.02056 | 0.0 | 3.79 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.12 Other | | 0.05065 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14553 ave 14553 max 14553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14553 Ave neighs/atom = 125.457 Neighbor list builds = 200 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439743 -389.45428 -389.45428 -57.306737 -253.55237 -2.8127821 84.44494 -389.45428 0 1439800 -389.45445 -389.45445 -0.30998791 0.75681371 -3.1079573 1.4211799 -389.45445 0 1439900 -389.45445 -389.45445 0.69624001 0.98668021 0.33255361 0.7694862 -389.45445 0 1440000 -389.45445 -389.45445 0.18906092 -0.23807505 0.33988264 0.46537517 -389.45445 0 1440100 -389.45445 -389.45445 -0.83567471 -1.1535364 1.9509254 -3.3044132 -389.45445 0 1440200 -389.45445 -389.45445 -0.070931728 -0.10665444 -0.063934695 -0.042206043 -389.45445 0 1440300 -389.45445 -389.45445 -0.026302749 -0.0071324209 0.034927208 -0.10670304 -389.45445 0 1440400 -389.45445 -389.45445 -0.019224212 -0.02074605 -0.029861975 -0.0070646114 -389.45445 0 1440500 -389.45445 -389.45445 0.030038038 0.032630152 0.023319961 0.034164 -389.45445 0 1440596 -389.45445 -389.45445 8.3105869e-05 0.00013760706 -0.00018736715 0.0002990777 -389.45445 0 Loop time of 0.468208 on 1 procs for 853 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.454280332 -389.454453901 -389.454453901 Force two-norm initial, final = 0.324586 4.58838e-07 Force max component initial, final = 0.306508 3.61437e-07 Final line search alpha, max atom move = 1 3.61437e-07 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39973 | 0.39973 | 0.39973 | 0.0 | 85.37 Neigh | 0.0041921 | 0.0041921 | 0.0041921 | 0.0 | 0.90 Comm | 0.015406 | 0.015406 | 0.015406 | 0.0 | 3.29 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.03 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.14 Other | | 0.0481 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14553 ave 14553 max 14553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14553 Ave neighs/atom = 125.457 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 : 1440596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440596 -389.4515 -389.4515 -280.88776 -586.03268 -46.51586 -210.11474 -389.4515 0 1440600 -389.45186 -389.45186 -352.21218 -274.44606 -438.3984 -343.79209 -389.45186 0 1440700 -389.4528 -389.4528 -3.3827864 1.913118 -6.1094386 -5.9520385 -389.4528 0 1440800 -389.45281 -389.45281 -0.61616179 -0.85379422 0.05017515 -1.0448663 -389.45281 0 1440900 -389.45281 -389.45281 -0.2236685 -0.13794724 -0.07515726 -0.45790101 -389.45281 0 1440990 -389.45281 -389.45281 -0.0034016939 0.0070263998 0.010141509 -0.02737299 -389.45281 0 Loop time of 0.232974 on 1 procs for 394 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 = -389.451496064 -389.452813879 -389.452813879 Force two-norm initial, final = 0.75863 4.36946e-05 Force max component initial, final = 0.708377 3.30747e-05 Final line search alpha, max atom move = 1 3.30747e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18834 | 0.18834 | 0.18834 | 0.0 | 80.84 Neigh | 0.013311 | 0.013311 | 0.013311 | 0.0 | 5.71 Comm | 0.008245 | 0.008245 | 0.008245 | 0.0 | 3.54 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.02 Modify | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.13 Other | | 0.02273 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14553 ave 14553 max 14553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14553 Ave neighs/atom = 125.457 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 : 1440990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440990 -389.45948 -389.45948 -242.12184 -465.13974 -38.727544 -222.49824 -389.45948 0 1441000 -389.46029 -389.46029 -64.565697 -4.2025721 -115.8986 -73.595922 -389.46029 0 1441100 -389.46058 -389.46058 0.090316894 2.216439 -0.70802747 -1.2374608 -389.46058 0 1441200 -389.46058 -389.46058 -0.028201324 -0.012562424 -0.022409223 -0.049632326 -389.46058 0 1441300 -389.46058 -389.46058 7.3341497e-06 0.0022740566 -0.00029377072 -0.0019582834 -389.46058 0 1441345 -389.46058 -389.46058 -1.3420736e-06 -9.217861e-06 1.2726435e-06 3.9189968e-06 -389.46058 0 Loop time of 0.20754 on 1 procs for 355 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.459476767 -389.460578362 -389.460578362 Force two-norm initial, final = 0.629044 3.39929e-07 Force max component initial, final = 0.561995 8.33046e-08 Final line search alpha, max atom move = 0.5 4.16523e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16498 | 0.16498 | 0.16498 | 0.0 | 79.49 Neigh | 0.015027 | 0.015027 | 0.015027 | 0.0 | 7.24 Comm | 0.0073779 | 0.0073779 | 0.0073779 | 0.0 | 3.55 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.13 Other | | 0.01984 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14553 ave 14553 max 14553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14553 Ave neighs/atom = 125.457 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 : 1441345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441345 -389.4709 -389.4709 -151.87458 -272.90773 -17.875709 -164.8403 -389.4709 0 1441400 -389.47143 -389.47143 7.2032639 5.5046042 6.9256449 9.1795425 -389.47143 0 1441500 -389.47144 -389.47144 1.1184819 2.6112092 -0.3671377 1.1113742 -389.47144 0 1441600 -389.47144 -389.47144 0.81618309 1.3529835 -0.27434631 1.3699121 -389.47144 0 1441700 -389.47145 -389.47145 0.13438506 -0.34169646 0.5470412 0.19781043 -389.47145 0 1441800 -389.47145 -389.47145 -0.07006286 -0.1387273 0.019200135 -0.09066142 -389.47145 0 1441875 -389.47145 -389.47145 0.066728045 0.073720155 0.059072043 0.067391938 -389.47145 0 Loop time of 0.297444 on 1 procs for 530 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 = -389.470903645 -389.471446692 -389.471446692 Force two-norm initial, final = 0.389364 0.000143454 Force max component initial, final = 0.329613 8.90431e-05 Final line search alpha, max atom move = 1 8.90431e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24766 | 0.24766 | 0.24766 | 0.0 | 83.26 Neigh | 0.0084794 | 0.0084794 | 0.0084794 | 0.0 | 2.85 Comm | 0.010238 | 0.010238 | 0.010238 | 0.0 | 3.44 Output | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.02 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.13 Other | | 0.0306 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14553 ave 14553 max 14553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14553 Ave neighs/atom = 125.457 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 : 1441875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441875 -389.47963 -389.47963 -78.021915 -140.07679 3.143125 -97.132085 -389.47963 0 1441900 -389.4798 -389.4798 18.767886 35.116644 14.902875 6.2841392 -389.4798 0 1442000 -389.47982 -389.47982 -0.13464712 -0.1382998 -0.1161294 -0.14951217 -389.47982 0 1442100 -389.47982 -389.47982 -0.45076055 -0.9412854 -0.46121404 0.050217801 -389.47982 0 1442174 -389.47982 -389.47982 -0.01610612 -0.018389853 -0.027007184 -0.002921322 -389.47982 0 Loop time of 0.181758 on 1 procs for 299 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 = -389.479632009 -389.47981639 -389.47981639 Force two-norm initial, final = 0.208293 5.53419e-05 Force max component initial, final = 0.169144 3.26042e-05 Final line search alpha, max atom move = 1 3.26042e-05 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14567 | 0.14567 | 0.14567 | 0.0 | 80.15 Neigh | 0.010883 | 0.010883 | 0.010883 | 0.0 | 5.99 Comm | 0.0064878 | 0.0064878 | 0.0064878 | 0.0 | 3.57 Output | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.02 Modify | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.13 Other | | 0.01844 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14585 ave 14585 max 14585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14585 Ave neighs/atom = 125.733 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 : 1442174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442174 -389.482 -389.482 -17.120441 -53.599968 25.51915 -23.280504 -389.482 0 1442200 -389.48201 -389.48201 -1.2713263 -1.0841871 -1.3604118 -1.3693801 -389.48201 0 1442300 -389.48201 -389.48201 -0.68484518 -0.62115311 -0.65651785 -0.77686459 -389.48201 0 1442400 -389.48201 -389.48201 -0.14862261 -0.24499137 -0.10372077 -0.097155683 -389.48201 0 1442500 -389.48201 -389.48201 -0.067588138 -0.016721687 -0.13263487 -0.053407854 -389.48201 0 1442600 -389.48201 -389.48201 -0.0021378554 -0.0030447088 -0.0039194961 0.00055063865 -389.48201 0 1442700 -389.48201 -389.48201 -0.0041476869 -0.0028911984 -0.0049697686 -0.0045820935 -389.48201 0 1442774 -389.48201 -389.48201 -3.6948993e-06 -9.5491514e-06 1.5791906e-05 -1.7327452e-05 -389.48201 0 Loop time of 0.341222 on 1 procs for 600 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 = -389.482000339 -389.482013304 -389.482013304 Force two-norm initial, final = 0.0773666 5.07327e-08 Force max component initial, final = 0.0647148 2.09205e-08 Final line search alpha, max atom move = 1 2.09205e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2929 | 0.2929 | 0.2929 | 0.0 | 85.84 Neigh | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.18 Comm | 0.011255 | 0.011255 | 0.011255 | 0.0 | 3.30 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.13 Other | | 0.0359 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14599 ave 14599 max 14599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14599 Ave neighs/atom = 125.853 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 : 1442774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442774 -389.47599 -389.47599 41.874135 10.645693 53.019889 61.956823 -389.47599 0 1442800 -389.47606 -389.47606 -7.5636418 -23.323058 -3.8588943 4.4910263 -389.47606 0 1442900 -389.47606 -389.47606 0.18297865 0.76321379 -0.45074947 0.23647162 -389.47606 0 1443000 -389.47606 -389.47606 0.37126683 0.087161403 1.0272832 -0.00064410427 -389.47606 0 1443100 -389.47606 -389.47606 0.53035789 0.75497102 0.347032 0.48907065 -389.47606 0 1443200 -389.47606 -389.47606 -0.01315162 -0.030501833 -0.043060248 0.034107221 -389.47606 0 1443270 -389.47606 -389.47606 -0.03598006 -0.042299589 -0.035034393 -0.030606199 -389.47606 0 Loop time of 0.280103 on 1 procs for 496 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.475993927 -389.476064537 -389.476064537 Force two-norm initial, final = 0.101356 9.13134e-05 Force max component initial, final = 0.0748027 5.10749e-05 Final line search alpha, max atom move = 1 5.10749e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23567 | 0.23567 | 0.23567 | 0.0 | 84.14 Neigh | 0.0063107 | 0.0063107 | 0.0063107 | 0.0 | 2.25 Comm | 0.0094013 | 0.0094013 | 0.0094013 | 0.0 | 3.36 Output | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.03 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.13 Other | | 0.02828 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14583 ave 14583 max 14583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14583 Ave neighs/atom = 125.716 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 : 1443270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443270 -389.46133 -389.46133 106.18917 70.700603 89.077 158.7899 -389.46133 0 1443300 -389.46175 -389.46175 7.1540292 5.2247773 5.0587283 11.178582 -389.46175 0 1443400 -389.46178 -389.46178 -0.055202192 0.32370885 -0.23813695 -0.25117847 -389.46178 0 1443500 -389.46178 -389.46178 0.0041508283 0.00061123511 0.0059425109 0.0058987388 -389.46178 0 1443600 -389.46178 -389.46178 -9.7455858e-06 -1.2879264e-05 -1.0494906e-05 -5.862587e-06 -389.46178 0 1443700 -389.46178 -389.46178 -3.3045621e-08 -3.6648486e-08 -4.187672e-08 -2.0611656e-08 -389.46178 0 1443782 -389.46178 -389.46178 2.8963804e-09 1.6803836e-09 4.4291102e-09 2.5796475e-09 -389.46178 0 Loop time of 0.332651 on 1 procs for 512 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 = -389.461331207 -389.461782035 -389.461782035 Force two-norm initial, final = 0.241521 7.22891e-12 Force max component initial, final = 0.191725 5.34846e-12 Final line search alpha, max atom move = 1 5.34846e-12 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27001 | 0.27001 | 0.27001 | 0.0 | 81.17 Neigh | 0.01675 | 0.01675 | 0.01675 | 0.0 | 5.04 Comm | 0.011509 | 0.011509 | 0.011509 | 0.0 | 3.46 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.13 Other | | 0.03389 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 1443782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443782 -389.43988 -389.43988 178.53335 141.47701 137.26572 256.85732 -389.43988 0 1443800 -389.44092 -389.44092 78.899855 114.78539 128.03753 -6.1233513 -389.44092 0 1443900 -389.44109 -389.44109 -0.35415839 7.5769606 -6.1033777 -2.5360581 -389.44109 0 1444000 -389.44109 -389.44109 -0.20234784 -0.57763343 0.17167115 -0.20108124 -389.44109 0 1444100 -389.44109 -389.44109 0.046428995 -0.096201498 0.051141791 0.18434669 -389.44109 0 1444200 -389.44109 -389.44109 0.0018938313 0.016544238 -0.0085532844 -0.0023094604 -389.44109 0 1444300 -389.44109 -389.44109 0.00025248754 0.00011541587 0.00051115894 0.00013088779 -389.44109 0 1444400 -389.44109 -389.44109 2.4807287e-07 8.1144022e-07 7.2512705e-07 -7.9234866e-07 -389.44109 0 1444433 -389.44109 -389.44109 -4.8513009e-08 5.7469289e-09 3.0067661e-08 -1.8135362e-07 -389.44109 0 Loop time of 0.408179 on 1 procs for 651 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.439881313 -389.44108934 -389.44108934 Force two-norm initial, final = 0.400244 6.79564e-10 Force max component initial, final = 0.310184 2.19018e-10 Final line search alpha, max atom move = 1 2.19018e-10 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33156 | 0.33156 | 0.33156 | 0.0 | 81.23 Neigh | 0.020576 | 0.020576 | 0.020576 | 0.0 | 5.04 Comm | 0.014289 | 0.014289 | 0.014289 | 0.0 | 3.50 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.03 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.13 Other | | 0.04109 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 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 : 1444433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444433 -389.41608 -389.41608 252.47574 233.23768 198.30357 325.88596 -389.41608 0 1444500 -389.41828 -389.41828 0.55194169 5.7336529 -5.4045953 1.3267675 -389.41828 0 1444600 -389.41833 -389.41833 -0.080443629 -0.12704526 -0.020064567 -0.094221065 -389.41833 0 1444700 -389.41833 -389.41833 -0.14386959 0.013350897 -0.37304611 -0.071913564 -389.41833 0 1444800 -389.41833 -389.41833 -0.00045533184 0.0045005068 -0.00021371503 -0.0056527873 -389.41833 0 1444900 -389.41833 -389.41833 9.5102157e-05 -1.9654674e-05 -3.9172777e-06 0.00030887842 -389.41833 0 1444918 -389.41833 -389.41833 -2.5916687e-05 -0.00018922744 -0.00029993539 0.00041141276 -389.41833 0 Loop time of 0.320158 on 1 procs for 485 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.416083012 -389.418334847 -389.418334847 Force two-norm initial, final = 0.55242 6.68631e-07 Force max component initial, final = 0.393657 4.97046e-07 Final line search alpha, max atom move = 1 4.97046e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25395 | 0.25395 | 0.25395 | 0.0 | 79.32 Neigh | 0.022379 | 0.022379 | 0.022379 | 0.0 | 6.99 Comm | 0.011352 | 0.011352 | 0.011352 | 0.0 | 3.55 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.02 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.13 Other | | 0.03199 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14528 ave 14528 max 14528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14528 Ave neighs/atom = 125.241 Neighbor list builds = 67 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444918 -389.39645 -389.39645 321.36347 336.40766 260.68285 366.9999 -389.39645 0 1445000 -389.39962 -389.39962 -36.525347 -26.555837 -46.96663 -36.053576 -389.39962 0 1445100 -389.39977 -389.39977 0.28265975 0.377479 0.57152102 -0.10102077 -389.39977 0 1445200 -389.39977 -389.39977 0.79739289 -0.25054073 1.1223465 1.5203729 -389.39977 0 1445300 -389.39977 -389.39977 0.20587738 -0.1794709 0.61788212 0.17922092 -389.39977 0 1445400 -389.39977 -389.39977 -0.15113404 0.18009288 -0.17988701 -0.453608 -389.39977 0 1445500 -389.39977 -389.39977 -0.072910294 -0.071180215 -0.12566752 -0.021883151 -389.39977 0 1445600 -389.39977 -389.39977 -0.053634079 0.011655633 -0.021622118 -0.15093575 -389.39977 0 1445700 -389.39977 -389.39977 0.012934202 0.015957992 0.011314443 0.011530172 -389.39977 0 1445717 -389.39977 -389.39977 0.002206898 0.0023088566 0.0020964251 0.0022154123 -389.39977 0 Loop time of 0.496896 on 1 procs for 799 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 = -389.396451692 -389.399774345 -389.399774345 Force two-norm initial, final = 0.693187 4.94174e-06 Force max component initial, final = 0.443515 2.79139e-06 Final line search alpha, max atom move = 1 2.79139e-06 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40696 | 0.40696 | 0.40696 | 0.0 | 81.90 Neigh | 0.021301 | 0.021301 | 0.021301 | 0.0 | 4.29 Comm | 0.017203 | 0.017203 | 0.017203 | 0.0 | 3.46 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.03 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.14 Other | | 0.05062 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14516 Ave neighs/atom = 125.138 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 : 1445717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445717 -389.38562 -389.38562 297.96691 303.33836 245.12904 345.43332 -389.38562 0 1445800 -389.38857 -389.38857 -3.4925459 -0.36901338 -6.6189871 -3.4896373 -389.38857 0 1445900 -389.38862 -389.38862 -0.12606067 0.25561521 -0.15367337 -0.48012386 -389.38862 0 1446000 -389.38862 -389.38862 -0.012211635 -0.019744609 -0.0068925972 -0.009997698 -389.38862 0 1446100 -389.38862 -389.38862 -0.00010711066 -0.0020897127 0.017540861 -0.01577248 -389.38862 0 1446117 -389.38862 -389.38862 -0.0082456467 -0.010969476 -0.0033632295 -0.010404235 -389.38862 0 Loop time of 0.277622 on 1 procs for 400 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 = -389.385616324 -389.388620464 -389.388620464 Force two-norm initial, final = 0.644048 1.91271e-05 Force max component initial, final = 0.417699 1.32701e-05 Final line search alpha, max atom move = 1 1.32701e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21847 | 0.21847 | 0.21847 | 0.0 | 78.69 Neigh | 0.020201 | 0.020201 | 0.020201 | 0.0 | 7.28 Comm | 0.010168 | 0.010168 | 0.010168 | 0.0 | 3.66 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.13 Other | | 0.02835 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14516 Ave neighs/atom = 125.138 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 : 1446117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446117 -389.37631 -389.37631 135.93618 52.900468 127.74632 227.16175 -389.37631 0 1446200 -389.37777 -389.37777 -23.650859 -2.5704775 -34.017283 -34.364816 -389.37777 0 1446300 -389.3778 -389.3778 0.00041621566 0.024064911 -0.020782983 -0.0020332807 -389.3778 0 1446400 -389.3778 -389.3778 0.0017655685 -0.0044050085 0.01086106 -0.0011593456 -389.3778 0 1446500 -389.3778 -389.3778 -0.0045728557 -0.0055179691 -0.0041469345 -0.0040536637 -389.3778 0 1446600 -389.3778 -389.3778 -0.00044628118 -0.00039063731 -0.00055953201 -0.00038867424 -389.3778 0 1446618 -389.3778 -389.3778 -4.1504813e-06 -1.9597952e-05 0.00013102226 -0.00012387576 -389.3778 0 Loop time of 0.340952 on 1 procs for 501 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 = -389.376307779 -389.377802309 -389.377802309 Force two-norm initial, final = 0.335968 2.31509e-07 Force max component initial, final = 0.274833 1.58551e-07 Final line search alpha, max atom move = 1 1.58551e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26309 | 0.26309 | 0.26309 | 0.0 | 77.16 Neigh | 0.033589 | 0.033589 | 0.033589 | 0.0 | 9.85 Comm | 0.011818 | 0.011818 | 0.011818 | 0.0 | 3.47 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.13 Other | | 0.03194 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 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 : 1446618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446618 -389.36207 -389.36207 114.90367 23.988399 136.3477 184.37491 -389.36207 0 1446700 -389.36339 -389.36339 2.2335674 -0.68166497 5.5125304 1.8698368 -389.36339 0 1446800 -389.36341 -389.36341 -0.08014484 -0.8199986 -0.52366775 1.1032318 -389.36341 0 1446900 -389.36341 -389.36341 0.21248236 0.20369473 0.26453004 0.16922233 -389.36341 0 1447000 -389.36341 -389.36341 -0.032774649 0.34228544 0.10731009 -0.54791948 -389.36341 0 1447100 -389.36341 -389.36341 0.018224621 0.021317969 0.020343604 0.01301229 -389.36341 0 1447200 -389.36341 -389.36341 0.0066094008 0.0079524891 0.0033654093 0.0085103039 -389.36341 0 1447259 -389.36341 -389.36341 -0.035927485 -0.064553667 -0.032852619 -0.010376169 -389.36341 0 Loop time of 0.387005 on 1 procs for 641 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 = -389.362066183 -389.363408037 -389.363408037 Force two-norm initial, final = 0.293934 8.97673e-05 Force max component initial, final = 0.223133 7.81588e-05 Final line search alpha, max atom move = 1 7.81588e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32224 | 0.32224 | 0.32224 | 0.0 | 83.26 Neigh | 0.013257 | 0.013257 | 0.013257 | 0.0 | 3.43 Comm | 0.01292 | 0.01292 | 0.01292 | 0.0 | 3.34 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.13 Other | | 0.038 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 1447259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447259 -389.3458 -389.3458 124.53899 41.142825 167.80859 164.66555 -389.3458 0 1447300 -389.34705 -389.34705 7.6532099 8.2725816 8.0210572 6.6659908 -389.34705 0 1447400 -389.34714 -389.34714 2.7740399 3.2819399 4.1831136 0.85706632 -389.34714 0 1447500 -389.34714 -389.34714 3.027041 5.869923 3.9256549 -0.71445499 -389.34714 0 1447600 -389.34715 -389.34715 1.7663553 3.280541 1.5512368 0.46728819 -389.34715 0 1447700 -389.34717 -389.34717 -0.65639767 -0.62518463 -0.79810894 -0.54589944 -389.34717 0 1447800 -389.34717 -389.34717 0.016227446 -0.031135389 0.03320693 0.046610798 -389.34717 0 1447900 -389.34717 -389.34717 0.014979138 0.052969795 0.028173144 -0.036205526 -389.34717 0 1448000 -389.34717 -389.34717 -8.4895338e-05 -0.00060264262 5.2789211e-05 0.0002951674 -389.34717 0 1448076 -389.34717 -389.34717 -0.00017787171 -3.5119821e-05 -0.00016172278 -0.00033677253 -389.34717 0 Loop time of 0.484217 on 1 procs for 817 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.345798472 -389.347167654 -389.347167654 Force two-norm initial, final = 0.303194 4.59383e-07 Force max component initial, final = 0.203144 4.07686e-07 Final line search alpha, max atom move = 1 4.07686e-07 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39317 | 0.39317 | 0.39317 | 0.0 | 81.20 Neigh | 0.025669 | 0.025669 | 0.025669 | 0.0 | 5.30 Comm | 0.01688 | 0.01688 | 0.01688 | 0.0 | 3.49 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.13 Other | | 0.04775 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 1448076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448076 -389.32981 -389.32981 147.50601 76.143434 199.28929 167.08532 -389.32981 0 1448100 -389.33097 -389.33097 -14.822954 -14.246964 -16.776092 -13.445806 -389.33097 0 1448200 -389.33131 -389.33131 -5.7686082 -23.084387 13.348815 -7.5702529 -389.33131 0 1448300 -389.33132 -389.33132 -0.35858678 0.29733767 -0.32789147 -1.0452065 -389.33132 0 1448400 -389.33132 -389.33132 0.003168257 0.011590251 0.013020733 -0.015106214 -389.33132 0 1448464 -389.33132 -389.33132 -0.00080876568 0.0028817852 -0.005155798 -0.0001522843 -389.33132 0 Loop time of 0.231324 on 1 procs for 388 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 = -389.329813909 -389.331321488 -389.331321488 Force two-norm initial, final = 0.340505 1.53622e-05 Force max component initial, final = 0.241337 6.24532e-06 Final line search alpha, max atom move = 1 6.24532e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18635 | 0.18635 | 0.18635 | 0.0 | 80.56 Neigh | 0.013961 | 0.013961 | 0.013961 | 0.0 | 6.04 Comm | 0.0080605 | 0.0080605 | 0.0080605 | 0.0 | 3.48 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.02 Modify | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.14 Other | | 0.02259 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14438 Ave neighs/atom = 124.466 Neighbor list builds = 42 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 : 1448464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448464 -389.3167 -389.3167 181.68747 134.8506 211.15293 199.05888 -389.3167 0 1448500 -389.31814 -389.31814 -2.100021 -14.587335 13.669194 -5.3819215 -389.31814 0 1448600 -389.31851 -389.31851 4.5076333 6.2828339 2.3797008 4.8603651 -389.31851 0 1448700 -389.31852 -389.31852 3.3324738 3.456046 1.99368 4.5476954 -389.31852 0 1448800 -389.31852 -389.31852 0.46583447 0.50042302 0.63248718 0.2645932 -389.31852 0 1448900 -389.31852 -389.31852 0.00057896505 0.00097670831 -0.00026056771 0.0010207546 -389.31852 0 1448969 -389.31852 -389.31852 -1.0182397e-05 -3.8176999e-05 3.9426935e-06 3.6871147e-06 -389.31852 0 Loop time of 0.305596 on 1 procs for 505 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 = -389.316700598 -389.318521984 -389.318521984 Force two-norm initial, final = 0.39779 5.07492e-08 Force max component initial, final = 0.255815 4.62821e-08 Final line search alpha, max atom move = 1 4.62821e-08 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24167 | 0.24167 | 0.24167 | 0.0 | 79.08 Neigh | 0.023445 | 0.023445 | 0.023445 | 0.0 | 7.67 Comm | 0.010992 | 0.010992 | 0.010992 | 0.0 | 3.60 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.11 Other | | 0.02906 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14414 ave 14414 max 14414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14414 Ave neighs/atom = 124.259 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 : 1448969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448969 -389.30939 -389.30939 213.8007 220.415 160.01632 260.97079 -389.30939 0 1449000 -389.31118 -389.31118 -61.122696 -86.48937 1.7793277 -98.658045 -389.31118 0 1449100 -389.31161 -389.31161 0.24724181 -0.080363102 0.61389217 0.20819635 -389.31161 0 1449200 -389.31161 -389.31161 -0.15414288 -0.18939859 -0.098362472 -0.17466757 -389.31161 0 1449300 -389.31161 -389.31161 0.035467398 0.032071941 0.033428314 0.04090194 -389.31161 0 1449400 -389.31161 -389.31161 0.012532377 0.012135295 0.013641964 0.011819872 -389.31161 0 Loop time of 0.255742 on 1 procs for 431 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.309387842 -389.311614791 -389.311614791 Force two-norm initial, final = 0.465043 2.70503e-05 Force max component initial, final = 0.316343 1.65488e-05 Final line search alpha, max atom move = 1 1.65488e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20487 | 0.20487 | 0.20487 | 0.0 | 80.11 Neigh | 0.017057 | 0.017057 | 0.017057 | 0.0 | 6.67 Comm | 0.0089397 | 0.0089397 | 0.0089397 | 0.0 | 3.50 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.12 Other | | 0.02451 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449400 -389.31038 -389.31038 231.5587 315.99713 40.297201 338.38177 -389.31038 0 1449500 -389.31289 -389.31289 -3.0992319 9.0614366 2.6885771 -21.047709 -389.31289 0 1449600 -389.31294 -389.31294 -0.78871275 -1.6065725 0.10188999 -0.86145574 -389.31294 0 1449700 -389.31294 -389.31294 -1.3322388 -0.51564991 -1.7349493 -1.7461171 -389.31294 0 1449800 -389.31294 -389.31294 0.013616192 -0.029351681 0.027092231 0.043108025 -389.31294 0 1449900 -389.31294 -389.31294 0.13856206 0.29177485 0.044291276 0.079620061 -389.31294 0 1450000 -389.31294 -389.31294 0.022134741 0.0076037761 0.039298081 0.019502364 -389.31294 0 1450100 -389.31294 -389.31294 0.011835726 0.12070309 0.027815226 -0.11301114 -389.31294 0 1450200 -389.31294 -389.31294 -0.00028057407 6.2434043e-05 -0.00028857219 -0.00061558405 -389.31294 0 1450300 -389.31294 -389.31294 3.4552052e-06 3.440928e-06 -1.4101281e-06 8.3348157e-06 -389.31294 0 1450400 -389.31294 -389.31294 -5.1645137e-08 4.3241347e-07 -2.5384649e-07 -3.3350239e-07 -389.31294 0 1450500 -389.31294 -389.31294 2.2325223e-07 8.6924325e-08 1.8463472e-07 3.9819765e-07 -389.31294 0 1450593 -389.31294 -389.31294 2.2382627e-10 -1.8384147e-09 1.6204886e-10 2.3478447e-09 -389.31294 0 Loop time of 0.724333 on 1 procs for 1193 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310383779 -389.312941701 -389.312941701 Force two-norm initial, final = 0.568996 5.30555e-12 Force max component initial, final = 0.410432 2.84712e-12 Final line search alpha, max atom move = 1 2.84712e-12 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58639 | 0.58639 | 0.58639 | 0.0 | 80.96 Neigh | 0.039941 | 0.039941 | 0.039941 | 0.0 | 5.51 Comm | 0.025212 | 0.025212 | 0.025212 | 0.0 | 3.48 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.14 Other | | 0.07163 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 132 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 : 1450593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450593 -389.32024 -389.32024 208.57065 269.81214 -1.8218946 357.72172 -389.32024 0 1450600 -389.32107 -389.32107 3.4314009 9.620602 -16.191011 16.864612 -389.32107 0 1450700 -389.32201 -389.32201 5.1733878 6.562623 -5.6438358 14.601376 -389.32201 0 1450800 -389.32204 -389.32204 -0.070977321 0.15387019 0.18364133 -0.55044348 -389.32204 0 1450900 -389.32204 -389.32204 0.0024157526 -0.040103764 0.029888256 0.017462766 -389.32204 0 1451000 -389.32204 -389.32204 0.00058085812 0.0014142259 -0.0013287294 0.0016570779 -389.32204 0 1451020 -389.32204 -389.32204 -0.00038346705 -0.0004251329 -0.00038429584 -0.00034097242 -389.32204 0 Loop time of 0.269189 on 1 procs for 427 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 = -389.320243185 -389.322036279 -389.322036279 Force two-norm initial, final = 0.547416 8.1184e-07 Force max component initial, final = 0.434161 5.16135e-07 Final line search alpha, max atom move = 1 5.16135e-07 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20768 | 0.20768 | 0.20768 | 0.0 | 77.15 Neigh | 0.025396 | 0.025396 | 0.025396 | 0.0 | 9.43 Comm | 0.0099463 | 0.0099463 | 0.0099463 | 0.0 | 3.69 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.13 Other | | 0.02574 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 1451020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451020 -389.33022 -389.33022 75.870088 35.120247 -0.50671356 192.99673 -389.33022 0 1451100 -389.33052 -389.33052 -0.015340912 2.9152531 -2.1541584 -0.80711743 -389.33052 0 1451200 -389.33053 -389.33053 -0.0050107882 0.091210578 -0.25059047 0.14434753 -389.33053 0 1451300 -389.33053 -389.33053 4.0693453e-05 -0.0008218413 0.0015217865 -0.00057786481 -389.33053 0 1451398 -389.33053 -389.33053 6.24e-05 8.0638596e-05 7.9486297e-05 2.7075107e-05 -389.33053 0 Loop time of 0.220655 on 1 procs for 378 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 = -389.330222701 -389.33052958 -389.33052958 Force two-norm initial, final = 0.239576 1.62213e-07 Force max component initial, final = 0.234344 9.79322e-08 Final line search alpha, max atom move = 1 9.79322e-08 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17613 | 0.17613 | 0.17613 | 0.0 | 79.82 Neigh | 0.014918 | 0.014918 | 0.014918 | 0.0 | 6.76 Comm | 0.0078499 | 0.0078499 | 0.0078499 | 0.0 | 3.56 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.02 Modify | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.11 Other | | 0.02147 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 1451398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451398 -389.33389 -389.33389 22.85204 8.9264907 -1.0373027 60.666933 -389.33389 0 1451400 -389.33389 -389.33389 -3.6554321 -3.2204513 -3.3201402 -4.4257048 -389.33389 0 1451500 -389.33391 -389.33391 0.46507923 0.11883437 -0.082119952 1.3585233 -389.33391 0 1451600 -389.33391 -389.33391 0.21274328 0.74885599 -0.16701286 0.056386713 -389.33391 0 1451700 -389.33391 -389.33391 0.092001417 -0.15380695 0.25353161 0.17627959 -389.33391 0 1451800 -389.33391 -389.33391 0.0053327915 0.030677942 0.09976208 -0.11444165 -389.33391 0 1451900 -389.33391 -389.33391 0.0069681145 0.0063900266 0.035897504 -0.021383187 -389.33391 0 1452000 -389.33391 -389.33391 -0.001797459 0.00024534863 0.00095484866 -0.0065925742 -389.33391 0 1452100 -389.33391 -389.33391 -0.0013896964 -0.00094330488 -0.00043856074 -0.0027872235 -389.33391 0 1452122 -389.33391 -389.33391 0.00013821682 0.0014557991 -0.00044482141 -0.00059632722 -389.33391 0 Loop time of 0.399988 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.333885001 -389.333910865 -389.333910865 Force two-norm initial, final = 0.0749007 3.3951e-06 Force max component initial, final = 0.0736745 1.76802e-06 Final line search alpha, max atom move = 1 1.76802e-06 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33769 | 0.33769 | 0.33769 | 0.0 | 84.43 Neigh | 0.0061846 | 0.0061846 | 0.0061846 | 0.0 | 1.55 Comm | 0.013622 | 0.013622 | 0.013622 | 0.0 | 3.41 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.14 Other | | 0.04181 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 1452122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452122 -389.33147 -389.33147 -10.92755 -2.2179528 -2.3775116 -28.187184 -389.33147 0 1452200 -389.33148 -389.33148 -0.23403647 -0.3735244 -0.23559503 -0.092989986 -389.33148 0 1452300 -389.33148 -389.33148 0.0061469 0.01374841 0.0015919355 0.0031003543 -389.33148 0 1452320 -389.33148 -389.33148 -0.0013182667 0.0032735872 -0.0071720238 -5.636344e-05 -389.33148 0 Loop time of 0.108731 on 1 procs for 198 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.331473463 -389.331479598 -389.331479598 Force two-norm initial, final = 0.0346845 9.91968e-06 Force max component initial, final = 0.0342321 8.70985e-06 Final line search alpha, max atom move = 1 8.70985e-06 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091172 | 0.091172 | 0.091172 | 0.0 | 83.85 Neigh | 0.0024581 | 0.0024581 | 0.0024581 | 0.0 | 2.26 Comm | 0.0037906 | 0.0037906 | 0.0037906 | 0.0 | 3.49 Output | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.04 Modify | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.13 Other | | 0.01113 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 1452320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452320 -389.32309 -389.32309 -32.386668 -12.406962 -4.4544222 -80.298618 -389.32309 0 1452400 -389.32315 -389.32315 -5.3463555 -5.2158895 -5.1482897 -5.6748874 -389.32315 0 1452500 -389.32315 -389.32315 0.22860856 0.1323308 -0.21509968 0.76859454 -389.32315 0 1452600 -389.32315 -389.32315 0.26679414 0.30700621 0.63330813 -0.13993192 -389.32315 0 1452700 -389.32315 -389.32315 -3.5538173e-05 0.0035190228 -0.003384608 -0.00024102933 -389.32315 0 1452800 -389.32315 -389.32315 -1.5082654e-05 1.5708716e-05 -3.5864269e-05 -2.5092407e-05 -389.32315 0 1452806 -389.32315 -389.32315 -1.1246722e-05 2.8830827e-05 -3.2547e-05 -3.0023993e-05 -389.32315 0 Loop time of 0.277674 on 1 procs for 486 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 = -389.323091135 -389.32315308 -389.32315308 Force two-norm initial, final = 0.0995361 1.55048e-06 Force max component initial, final = 0.0975172 4.32086e-07 Final line search alpha, max atom move = 1 4.32086e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23066 | 0.23066 | 0.23066 | 0.0 | 83.07 Neigh | 0.0086377 | 0.0086377 | 0.0086377 | 0.0 | 3.11 Comm | 0.0095403 | 0.0095403 | 0.0095403 | 0.0 | 3.44 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.03 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.13 Other | | 0.02841 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 1452806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452806 -389.31044 -389.31044 -118.72377 -168.21853 -6.6455771 -181.30719 -389.31044 0 1452900 -389.31099 -389.31099 27.485086 9.4017309 24.990023 48.063504 -389.31099 0 1453000 -389.31102 -389.31102 -0.79944384 -0.85683388 -0.75056959 -0.79092806 -389.31102 0 1453100 -389.31102 -389.31102 0.22188749 0.14833827 -0.021373052 0.53869726 -389.31102 0 1453200 -389.31102 -389.31102 0.080989628 -0.10683821 0.13215176 0.21765533 -389.31102 0 1453300 -389.31102 -389.31102 0.0021848404 0.0021508097 0.0024749525 0.0019287589 -389.31102 0 1453400 -389.31102 -389.31102 -8.4856516e-05 5.7775753e-05 -0.00041926364 0.00010691834 -389.31102 0 1453480 -389.31102 -389.31102 3.2171769e-07 1.1231187e-07 3.2043733e-06 -2.3515321e-06 -389.31102 0 Loop time of 0.375877 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310435426 -389.311020453 -389.311020453 Force two-norm initial, final = 0.302498 7.98047e-09 Force max component initial, final = 0.22017 3.88919e-09 Final line search alpha, max atom move = 1 3.88919e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31182 | 0.31182 | 0.31182 | 0.0 | 82.96 Neigh | 0.013314 | 0.013314 | 0.013314 | 0.0 | 3.54 Comm | 0.012835 | 0.012835 | 0.012835 | 0.0 | 3.41 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.14 Other | | 0.03733 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 1453480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453480 -389.30095 -389.30095 -217.36579 -327.61461 -16.106461 -308.3763 -389.30095 0 1453500 -389.30253 -389.30253 -23.36034 -28.516822 -26.112177 -15.452021 -389.30253 0 1453600 -389.3051 -389.3051 -2.9109045 -22.727659 11.67189 2.3230561 -389.3051 0 1453700 -389.30514 -389.30514 -0.030318662 -0.80098348 3.2008964 -2.4908689 -389.30514 0 1453800 -389.30514 -389.30514 0.15352295 0.36097622 0.15286319 -0.053270564 -389.30514 0 1453900 -389.30514 -389.30514 -0.0032809029 -0.03220775 0.055535881 -0.033170839 -389.30514 0 1454000 -389.30514 -389.30514 -2.7048843e-05 6.204023e-05 -0.00017447781 3.1291055e-05 -389.30514 0 1454100 -389.30514 -389.30514 -5.9771039e-07 5.2620262e-05 -5.8005452e-05 3.5920585e-06 -389.30514 0 1454200 -389.30514 -389.30514 -1.9475663e-07 -1.8184297e-07 -8.7726507e-08 -3.1470042e-07 -389.30514 0 1454300 -389.30514 -389.30514 2.2718914e-09 8.4056019e-09 -1.1960465e-08 1.0370538e-08 -389.30514 0 1454400 -389.30514 -389.30514 -2.5224277e-09 -1.9366947e-08 -3.980519e-09 1.5780183e-08 -389.30514 0 1454484 -389.30514 -389.30514 -1.6478488e-09 -1.5243035e-09 -1.9873351e-09 -1.4319077e-09 -389.30514 0 Loop time of 0.58157 on 1 procs for 1004 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 = -389.300954626 -389.305143932 -389.305143932 Force two-norm initial, final = 0.550368 3.65082e-12 Force max component initial, final = 0.397715 2.40803e-12 Final line search alpha, max atom move = 1 2.40803e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46535 | 0.46535 | 0.46535 | 0.0 | 80.02 Neigh | 0.037558 | 0.037558 | 0.037558 | 0.0 | 6.46 Comm | 0.020453 | 0.020453 | 0.020453 | 0.0 | 3.52 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.03 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.13 Other | | 0.05728 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14412 ave 14412 max 14412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14412 Ave neighs/atom = 124.241 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 : 1454484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454484 -389.3072 -389.3072 -268.82748 -252.17239 -155.44306 -398.86699 -389.3072 0 1454500 -389.30948 -389.30948 -99.801745 -113.98768 -36.608891 -148.80866 -389.30948 0 1454600 -389.31186 -389.31186 10.138781 -1.2852613 20.006437 11.695167 -389.31186 0 1454700 -389.31201 -389.31201 -0.29960376 -0.98525441 0.35525937 -0.26881623 -389.31201 0 1454800 -389.31202 -389.31202 -0.31994891 -0.49237348 -0.21773462 -0.24973861 -389.31202 0 1454900 -389.31202 -389.31202 -0.32110375 -0.33071682 0.016650719 -0.64924515 -389.31202 0 1455000 -389.31202 -389.31202 -0.19850684 -0.46652044 -0.12795237 -0.0010476947 -389.31202 0 1455100 -389.31202 -389.31202 -0.21884254 -0.26554027 -0.40619461 0.015207279 -389.31202 0 1455200 -389.31202 -389.31202 -0.0090601982 -0.0097880138 0.045271135 -0.062663715 -389.31202 0 1455300 -389.31202 -389.31202 -0.0018600092 -0.0046610134 0.0047699244 -0.0056889385 -389.31202 0 1455400 -389.31202 -389.31202 0.0009101268 0.001027467 0.00087038467 0.00083252876 -389.31202 0 1455413 -389.31202 -389.31202 -9.0448738e-08 8.5998632e-06 -2.2681213e-05 1.3810004e-05 -389.31202 0 Loop time of 0.526443 on 1 procs for 929 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 = -389.307195819 -389.312017975 -389.312017975 Force two-norm initial, final = 0.60946 5.24084e-08 Force max component initial, final = 0.48362 2.74689e-08 Final line search alpha, max atom move = 1 2.74689e-08 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42807 | 0.42807 | 0.42807 | 0.0 | 81.31 Neigh | 0.027335 | 0.027335 | 0.027335 | 0.0 | 5.19 Comm | 0.018337 | 0.018337 | 0.018337 | 0.0 | 3.48 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.03 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.12 Other | | 0.05191 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14434 ave 14434 max 14434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14434 Ave neighs/atom = 124.431 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 : 1455413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455413 -389.32299 -389.32299 -261.71355 -160.28924 -238.05072 -386.80069 -389.32299 0 1455500 -389.32607 -389.32607 0.12153286 5.9731232 10.190288 -15.798813 -389.32607 0 1455600 -389.32611 -389.32611 0.0083096932 -0.63395344 0.35331064 0.30557188 -389.32611 0 1455700 -389.32611 -389.32611 0.033591078 -0.49058869 0.31056968 0.28079224 -389.32611 0 1455800 -389.32611 -389.32611 0.0093920585 -0.074920426 -0.096177858 0.19927446 -389.32611 0 1455876 -389.32611 -389.32611 0.0069341002 0.0064920839 -0.0099557488 0.024265966 -389.32611 0 Loop time of 0.28812 on 1 procs for 463 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.322986104 -389.326110947 -389.326110947 Force two-norm initial, final = 0.593179 3.32174e-05 Force max component initial, final = 0.468525 2.93956e-05 Final line search alpha, max atom move = 1 2.93956e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22738 | 0.22738 | 0.22738 | 0.0 | 78.92 Neigh | 0.021 | 0.021 | 0.021 | 0.0 | 7.29 Comm | 0.01049 | 0.01049 | 0.01049 | 0.0 | 3.64 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.12 Other | | 0.02884 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14434 ave 14434 max 14434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14434 Ave neighs/atom = 124.431 Neighbor list builds = 68 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 : 1455876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455876 -389.34068 -389.34068 -236.43984 -103.22582 -226.08853 -380.00518 -389.34068 0 1455900 -389.34284 -389.34284 -5.7181764 2.8205504 -21.240794 1.2657142 -389.34284 0 1456000 -389.34336 -389.34336 0.22725943 -0.9732425 -2.8689848 4.5240056 -389.34336 0 1456100 -389.34336 -389.34336 -0.89729405 -1.198994 -0.7906089 -0.70227927 -389.34336 0 1456200 -389.34336 -389.34336 -0.44690185 -0.7970695 -0.15324921 -0.39038686 -389.34336 0 1456300 -389.34336 -389.34336 -0.040694029 -0.28711318 0.19267359 -0.0276425 -389.34336 0 1456400 -389.34336 -389.34336 0.0063398458 0.0076812609 0.0065875211 0.0047507555 -389.34336 0 1456471 -389.34336 -389.34336 0.001037335 0.0089881187 -0.0030178465 -0.0028582671 -389.34336 0 Loop time of 0.362748 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 = -389.340682439 -389.343360634 -389.343360634 Force two-norm initial, final = 0.561408 1.29999e-05 Force max component initial, final = 0.459993 1.08721e-05 Final line search alpha, max atom move = 1 1.08721e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28557 | 0.28557 | 0.28557 | 0.0 | 78.72 Neigh | 0.02756 | 0.02756 | 0.02756 | 0.0 | 7.60 Comm | 0.013155 | 0.013155 | 0.013155 | 0.0 | 3.63 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.12 Other | | 0.03592 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 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 : 1456471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456471 -389.35813 -389.35813 -214.9044 -73.592207 -189.22578 -381.89522 -389.35813 0 1456500 -389.36036 -389.36036 24.074931 38.790738 -4.3199396 37.753995 -389.36036 0 1456600 -389.36068 -389.36068 2.052095 2.2308222 -1.9208581 5.8463209 -389.36068 0 1456700 -389.36069 -389.36069 0.64241793 1.0435854 -0.1572199 1.0408883 -389.36069 0 1456800 -389.36069 -389.36069 -0.26564689 -0.27043001 -0.34494016 -0.18157051 -389.36069 0 1456900 -389.36069 -389.36069 -0.0022806492 -0.010230763 -0.0021385358 0.0055273507 -389.36069 0 1456948 -389.36069 -389.36069 -0.00041335167 0.00050770798 -0.00028034975 -0.0014674132 -389.36069 0 Loop time of 0.290961 on 1 procs for 477 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 = -389.358128512 -389.360689256 -389.360689256 Force two-norm initial, final = 0.536669 2.34855e-06 Force max component initial, final = 0.462046 1.77554e-06 Final line search alpha, max atom move = 1 1.77554e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22753 | 0.22753 | 0.22753 | 0.0 | 78.20 Neigh | 0.024123 | 0.024123 | 0.024123 | 0.0 | 8.29 Comm | 0.010698 | 0.010698 | 0.010698 | 0.0 | 3.68 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.14 Other | | 0.02814 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 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 : 1456948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456948 -389.37309 -389.37309 -202.58958 -63.93336 -151.44115 -392.39422 -389.37309 0 1457000 -389.37579 -389.37579 -3.4861285 -9.3314931 1.9715348 -3.0984272 -389.37579 0 1457100 -389.37589 -389.37589 0.65998815 0.85692713 0.58077148 0.54226583 -389.37589 0 1457200 -389.3759 -389.3759 -0.032767225 -0.030139791 0.016244178 -0.084406062 -389.3759 0 1457300 -389.3759 -389.3759 -0.00064474689 -0.00055002578 -0.00076398384 -0.00062023106 -389.3759 0 1457345 -389.3759 -389.3759 -2.0437752e-05 -8.3643465e-05 -2.292375e-05 4.5253959e-05 -389.3759 0 Loop time of 0.224763 on 1 procs for 397 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 = -389.373085292 -389.375895469 -389.375895469 Force two-norm initial, final = 0.528916 1.22692e-07 Force max component initial, final = 0.474546 1.01088e-07 Final line search alpha, max atom move = 1 1.01088e-07 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18604 | 0.18604 | 0.18604 | 0.0 | 82.77 Neigh | 0.0073056 | 0.0073056 | 0.0073056 | 0.0 | 3.25 Comm | 0.0080009 | 0.0080009 | 0.0080009 | 0.0 | 3.56 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.13 Other | | 0.02307 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 1457345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457345 -389.3867 -389.3867 -301.5727 -145.00929 -138.48288 -621.22593 -389.3867 0 1457400 -389.39284 -389.39284 -87.200205 -67.306752 -73.019962 -121.2739 -389.39284 0 1457500 -389.39385 -389.39385 11.202014 27.760035 8.0086181 -2.1626103 -389.39385 0 1457600 -389.3939 -389.3939 -0.40346562 -1.1347481 1.1209314 -1.1965802 -389.3939 0 1457700 -389.3939 -389.3939 0.001056084 -0.0067914278 0.0070467189 0.0029129608 -389.3939 0 1457800 -389.3939 -389.3939 0.0029148625 0.0032656789 0.008583704 -0.0031047953 -389.3939 0 1457900 -389.3939 -389.3939 4.3544433e-06 -1.0441432e-05 3.7575409e-05 -1.4070647e-05 -389.3939 0 1457906 -389.3939 -389.3939 1.2613044e-05 -5.9016375e-06 3.1494242e-05 1.2246527e-05 -389.3939 0 Loop time of 0.353234 on 1 procs for 561 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 = -389.386703756 -389.393899371 -389.393899371 Force two-norm initial, final = 0.803109 4.15056e-08 Force max component initial, final = 0.750958 3.80295e-08 Final line search alpha, max atom move = 1 3.80295e-08 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26608 | 0.26608 | 0.26608 | 0.0 | 75.33 Neigh | 0.03964 | 0.03964 | 0.03964 | 0.0 | 11.22 Comm | 0.013504 | 0.013504 | 0.013504 | 0.0 | 3.82 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.12 Other | | 0.03349 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14548 ave 14548 max 14548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14548 Ave neighs/atom = 125.414 Neighbor list builds = 126 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 : 1457906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457906 -389.41941 -389.41941 -525.37472 -433.25896 -263.8314 -879.0338 -389.41941 0 1458000 -389.43111 -389.43111 -30.091917 -23.629011 -61.741565 -4.9051753 -389.43111 0 1458100 -389.43142 -389.43142 17.075737 22.013577 9.1148379 20.098795 -389.43142 0 1458200 -389.43143 -389.43143 0.6829178 -0.83933031 1.2753924 1.6126913 -389.43143 0 1458300 -389.43143 -389.43143 0.50329027 1.6814214 -0.33294396 0.16139338 -389.43143 0 1458400 -389.43143 -389.43143 -0.20941534 -0.24699115 -0.21891596 -0.16233892 -389.43143 0 1458500 -389.43143 -389.43143 0.061916249 0.076259411 0.057131169 0.052358168 -389.43143 0 1458600 -389.43143 -389.43143 -0.11376512 -0.12956929 -0.1342572 -0.077468857 -389.43143 0 1458700 -389.43143 -389.43143 0.0084854293 0.0083472397 0.011252908 0.0058561407 -389.43143 0 1458800 -389.43143 -389.43143 4.4920595e-05 5.7963841e-05 2.6098963e-05 5.069898e-05 -389.43143 0 1458884 -389.43143 -389.43143 7.9085292e-08 6.6139943e-08 8.9552446e-08 8.1563488e-08 -389.43143 0 Loop time of 0.577805 on 1 procs for 978 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 = -389.41940513 -389.431432069 -389.431432069 Force two-norm initial, final = 1.24415 1.75077e-10 Force max component initial, final = 1.06167 1.08012e-10 Final line search alpha, max atom move = 1 1.08012e-10 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45459 | 0.45459 | 0.45459 | 0.0 | 78.68 Neigh | 0.045593 | 0.045593 | 0.045593 | 0.0 | 7.89 Comm | 0.020998 | 0.020998 | 0.020998 | 0.0 | 3.63 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.13 Other | | 0.05575 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14578 ave 14578 max 14578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14578 Ave neighs/atom = 125.672 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 : 1458884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458884 -389.47841 -389.47841 -474.16658 -388.18448 -248.66607 -785.64919 -389.47841 0 1458900 -389.48462 -389.48462 -258.34883 -225.86636 -126.06768 -423.11246 -389.48462 0 1459000 -389.4867 -389.4867 16.532751 16.101055 17.137052 16.360147 -389.4867 0 1459100 -389.48678 -389.48678 -1.7097956 -2.8499751 0.43494102 -2.7143526 -389.48678 0 1459200 -389.48678 -389.48678 -1.715706 -1.2270448 -2.9151283 -1.0049447 -389.48678 0 1459300 -389.48679 -389.48679 -1.5841984 -1.2515334 -0.87751391 -2.6235479 -389.48679 0 1459400 -389.48679 -389.48679 0.0043548232 -0.0019093065 0.022995528 -0.0080217518 -389.48679 0 1459500 -389.48679 -389.48679 8.4443086e-05 8.0793654e-05 9.4874709e-05 7.7660895e-05 -389.48679 0 1459522 -389.48679 -389.48679 -4.7183275e-06 -9.2928239e-05 0.00027664763 -0.00019787438 -389.48679 0 Loop time of 0.406797 on 1 procs for 638 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 = -389.478414233 -389.486786002 -389.486786002 Force two-norm initial, final = 1.11998 4.25832e-07 Force max component initial, final = 0.947797 3.33445e-07 Final line search alpha, max atom move = 1 3.33445e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31467 | 0.31467 | 0.31467 | 0.0 | 77.35 Neigh | 0.036121 | 0.036121 | 0.036121 | 0.0 | 8.88 Comm | 0.015138 | 0.015138 | 0.015138 | 0.0 | 3.72 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.12 Other | | 0.04028 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14578 ave 14578 max 14578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14578 Ave neighs/atom = 125.672 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 : 1459522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459522 -389.54056 -389.54056 -347.64253 -251.8029 -164.85689 -626.26781 -389.54056 0 1459600 -389.54566 -389.54566 -0.24605579 -4.723484 4.5582751 -0.57295848 -389.54566 0 1459700 -389.54574 -389.54574 3.4607923 3.6933968 3.3147487 3.3742313 -389.54574 0 1459800 -389.54574 -389.54574 -0.029035073 0.013742981 -0.030044659 -0.07080354 -389.54574 0 1459900 -389.54574 -389.54574 -0.0017668887 -0.057941751 0.014198984 0.038442101 -389.54574 0 1459961 -389.54574 -389.54574 -0.00023160194 -0.0095807003 0.013289938 -0.0044040433 -389.54574 0 Loop time of 0.30032 on 1 procs for 439 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.540560288 -389.545741449 -389.545741449 Force two-norm initial, final = 0.857943 2.20014e-05 Force max component initial, final = 0.754913 1.60103e-05 Final line search alpha, max atom move = 1 1.60103e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22206 | 0.22206 | 0.22206 | 0.0 | 73.94 Neigh | 0.037813 | 0.037813 | 0.037813 | 0.0 | 12.59 Comm | 0.01153 | 0.01153 | 0.01153 | 0.0 | 3.84 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.13 Other | | 0.02847 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 121 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 : 1459961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459961 -389.59391 -389.59391 -240.52497 -163.47173 -92.306288 -465.79689 -389.59391 0 1460000 -389.59661 -389.59661 -16.6669 23.272122 -5.795833 -67.476989 -389.59661 0 1460100 -389.59678 -389.59678 0.39847172 0.34662951 0.27381521 0.57497045 -389.59678 0 1460200 -389.59679 -389.59679 0.23374108 0.13491772 0.32089598 0.24540952 -389.59679 0 1460300 -389.59679 -389.59679 0.041562535 0.062980644 0.02374232 0.037964641 -389.59679 0 1460400 -389.59679 -389.59679 -0.24771512 -0.2156944 -0.24749697 -0.27995401 -389.59679 0 1460456 -389.59679 -389.59679 -0.000879571 0.018855345 -0.024072076 0.0025780177 -389.59679 0 Loop time of 0.298595 on 1 procs for 495 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 = -389.593909005 -389.596789041 -389.596789041 Force two-norm initial, final = 0.622047 3.71327e-05 Force max component initial, final = 0.561185 2.89894e-05 Final line search alpha, max atom move = 1 2.89894e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23619 | 0.23619 | 0.23619 | 0.0 | 79.10 Neigh | 0.021928 | 0.021928 | 0.021928 | 0.0 | 7.34 Comm | 0.010706 | 0.010706 | 0.010706 | 0.0 | 3.59 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.04 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.13 Other | | 0.02925 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 1460456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460456 -389.63132 -389.63132 -148.94194 -111.03669 -35.642028 -300.1471 -389.63132 0 1460500 -389.63248 -389.63248 4.6032444 1.8218956 5.1905388 6.7972986 -389.63248 0 1460600 -389.63253 -389.63253 0.30835978 0.30045037 0.31757766 0.30705131 -389.63253 0 1460700 -389.63253 -389.63253 -0.095145369 -0.78293524 0.25795699 0.23954214 -389.63253 0 1460800 -389.63253 -389.63253 -0.019147133 0.030502022 -0.029444228 -0.058499193 -389.63253 0 1460900 -389.63253 -389.63253 -0.00060906453 -0.0011046754 0.0075090812 -0.0082315994 -389.63253 0 1461000 -389.63253 -389.63253 -0.0014715101 0.0032577938 -0.0027029735 -0.0049693505 -389.63253 0 1461088 -389.63253 -389.63253 -0.00010808854 -0.00020311664 0.00014098695 -0.00026213593 -389.63253 0 Loop time of 0.371215 on 1 procs for 632 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 = -389.63132114 -389.63252842 -389.63252842 Force two-norm initial, final = 0.39944 1.05534e-06 Force max component initial, final = 0.361491 3.15746e-07 Final line search alpha, max atom move = 1 3.15746e-07 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30263 | 0.30263 | 0.30263 | 0.0 | 81.52 Neigh | 0.016367 | 0.016367 | 0.016367 | 0.0 | 4.41 Comm | 0.013125 | 0.013125 | 0.013125 | 0.0 | 3.54 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.03 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.14 Other | | 0.03848 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 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 : 1461088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461088 -389.64925 -389.64925 -67.257742 -73.43372 8.4004194 -136.73992 -389.64925 0 1461100 -389.64945 -389.64945 -81.444574 -52.206124 -133.5147 -58.6129 -389.64945 0 1461200 -389.6495 -389.6495 -0.063129509 -0.44679591 0.59554329 -0.33813591 -389.6495 0 1461300 -389.6495 -389.6495 -0.013166974 0.029585746 -0.083175671 0.014089002 -389.6495 0 1461400 -389.6495 -389.6495 -0.13171531 -0.18327455 -0.081026472 -0.1308449 -389.6495 0 1461477 -389.6495 -389.6495 -0.0031960384 -0.0033010098 -0.0042127118 -0.0020743936 -389.6495 0 Loop time of 0.234763 on 1 procs for 389 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 = -389.649247403 -389.649500088 -389.649500088 Force two-norm initial, final = 0.192307 2.41819e-05 Force max component initial, final = 0.164654 5.0718e-06 Final line search alpha, max atom move = 1 5.0718e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18928 | 0.18928 | 0.18928 | 0.0 | 80.63 Neigh | 0.012359 | 0.012359 | 0.012359 | 0.0 | 5.26 Comm | 0.0085185 | 0.0085185 | 0.0085185 | 0.0 | 3.63 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.02 Modify | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.13 Other | | 0.02424 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 1461477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461477 -389.64786 -389.64786 6.8080739 -33.801793 41.279391 12.946624 -389.64786 0 1461500 -389.64786 -389.64786 5.0021146 4.2364368 3.3541849 7.4157222 -389.64786 0 1461600 -389.64786 -389.64786 -0.0095990763 0.0012329295 0.053464364 -0.083494522 -389.64786 0 1461658 -389.64786 -389.64786 -0.0072629862 -0.0060443175 -0.0071701756 -0.0085744656 -389.64786 0 Loop time of 0.097543 on 1 procs for 181 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 = -389.647858164 -389.647863134 -389.647863134 Force two-norm initial, final = 0.066233 1.68707e-05 Force max component initial, final = 0.049702 1.03239e-05 Final line search alpha, max atom move = 1 1.03239e-05 Iterations, force evaluations = 181 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083296 | 0.083296 | 0.083296 | 0.0 | 85.39 Neigh | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.61 Comm | 0.0032725 | 0.0032725 | 0.0032725 | 0.0 | 3.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.03 Modify | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.13 Other | | 0.01023 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461658 -389.63039 -389.63039 74.849507 21.588677 64.202179 138.75766 -389.63039 0 1461700 -389.63062 -389.63062 1.7844261 1.1630333 2.4764797 1.7137653 -389.63062 0 1461800 -389.63063 -389.63063 0.077918059 0.11742327 -0.004122606 0.12045351 -389.63063 0 1461900 -389.63063 -389.63063 0.016261768 0.014991558 0.01646506 0.017328684 -389.63063 0 1461991 -389.63063 -389.63063 -0.0096898875 -0.033184641 0.013803509 -0.0096885295 -389.63063 0 Loop time of 0.1922 on 1 procs for 333 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.630387851 -389.630634162 -389.630634162 Force two-norm initial, final = 0.191107 4.78848e-05 Force max component initial, final = 0.167071 3.99614e-05 Final line search alpha, max atom move = 1 3.99614e-05 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15554 | 0.15554 | 0.15554 | 0.0 | 80.92 Neigh | 0.010379 | 0.010379 | 0.010379 | 0.0 | 5.40 Comm | 0.0068307 | 0.0068307 | 0.0068307 | 0.0 | 3.55 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.13 Other | | 0.01916 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 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 : 1461991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461991 -389.60205 -389.60205 142.14003 108.4953 79.629499 238.29528 -389.60205 0 1462000 -389.60253 -389.60253 -23.557523 -48.566242 -63.773593 41.667265 -389.60253 0 1462100 -389.60275 -389.60275 -0.50216711 0.1624169 -1.0878404 -0.58107785 -389.60275 0 1462200 -389.60275 -389.60275 -0.32535808 -0.33869406 -0.17197449 -0.46540568 -389.60275 0 1462300 -389.60275 -389.60275 -0.046273242 -0.026932621 -0.068551327 -0.043335778 -389.60275 0 1462400 -389.60275 -389.60275 0.13185203 0.13479846 0.13896171 0.12179593 -389.60275 0 1462500 -389.60275 -389.60275 -1.1516733e-05 9.0403329e-05 -1.7163902e-05 -0.00010778963 -389.60275 0 1462600 -389.60275 -389.60275 -2.8274616e-06 -2.4820889e-06 -2.8330467e-06 -3.1672492e-06 -389.60275 0 1462700 -389.60275 -389.60275 -1.6318389e-09 -7.0153893e-09 1.8263786e-09 2.9349406e-10 -389.60275 0 1462722 -389.60275 -389.60275 -1.0031296e-08 -8.6566691e-10 -4.1435967e-08 1.2207744e-08 -389.60275 0 Loop time of 0.422285 on 1 procs for 731 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 = -389.602045369 -389.602753627 -389.602753627 Force two-norm initial, final = 0.337833 5.56836e-11 Force max component initial, final = 0.286947 4.99085e-11 Final line search alpha, max atom move = 1 4.99085e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34834 | 0.34834 | 0.34834 | 0.0 | 82.49 Neigh | 0.016232 | 0.016232 | 0.016232 | 0.0 | 3.84 Comm | 0.014424 | 0.014424 | 0.014424 | 0.0 | 3.42 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.03 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.13 Other | | 0.04264 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 52 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 : 1462722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462722 -389.56932 -389.56932 219.66351 249.00576 91.442079 318.5427 -389.56932 0 1462800 -389.57058 -389.57058 6.3285912 5.2945977 8.7130305 4.9781455 -389.57058 0 1462900 -389.57059 -389.57059 -0.12033078 -0.19640395 -0.12505865 -0.039529751 -389.57059 0 1463000 -389.57059 -389.57059 0.010107478 0.026881493 0.021220151 -0.017779211 -389.57059 0 1463100 -389.57059 -389.57059 -0.0042930155 -0.0034965986 -0.0032554095 -0.0061270383 -389.57059 0 1463200 -389.57059 -389.57059 -5.3274175e-07 2.0302782e-06 7.6060788e-07 -4.3891113e-06 -389.57059 0 1463300 -389.57059 -389.57059 2.2889995e-08 2.9622453e-08 2.1357796e-08 1.7689735e-08 -389.57059 0 1463350 -389.57059 -389.57059 5.4022113e-10 -3.5043213e-09 2.896016e-09 2.2289687e-09 -389.57059 0 Loop time of 0.364776 on 1 procs for 628 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 = -389.569320459 -389.570590471 -389.570590471 Force two-norm initial, final = 0.508468 7.82091e-12 Force max component initial, final = 0.383649 4.2209e-12 Final line search alpha, max atom move = 1 4.2209e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29306 | 0.29306 | 0.29306 | 0.0 | 80.34 Neigh | 0.02287 | 0.02287 | 0.02287 | 0.0 | 6.27 Comm | 0.012771 | 0.012771 | 0.012771 | 0.0 | 3.50 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.13 Other | | 0.0355 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 71 Dangerous builds = 46 All done Total wall time: 0:19:44 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 5.72757 7.01481 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 2 1 36 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) = 4.355 | 4.355 | 4.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -389.08716 -389.08716 3113.0025 1327.4344 1327.4344 6684.1386 -389.08716 0 100 -389.57041 -389.57041 43.927946 111.08626 111.08626 -90.38868 -389.57041 0 200 -389.59619 -389.59619 -79.46071 -125.46371 -100.92943 -11.988994 -389.59619 0 300 -389.5982 -389.5982 -6.2358274 -8.8392095 -9.154089 -0.71418377 -389.5982 0 400 -389.5989 -389.5989 -3.3477883 -1.8416543 -2.7249837 -5.4767269 -389.5989 0 500 -389.59891 -389.59891 0.3539624 0.6951359 0.12643707 0.24031425 -389.59891 0 600 -389.59891 -389.59891 0.31675299 0.37074234 0.43301795 0.14649867 -389.59891 0 700 -389.59891 -389.59891 0.56215916 0.71522135 0.9938622 -0.022606057 -389.59891 0 800 -389.59891 -389.59891 0.64471821 0.33912676 1.1372098 0.45781805 -389.59891 0 900 -389.59891 -389.59891 0.19909258 0.380551 0.090005683 0.12672106 -389.59891 0 1000 -389.59891 -389.59891 0.081336882 0.1190425 0.010138222 0.11482993 -389.59891 0 1100 -389.59891 -389.59891 -0.079055793 -0.073962236 -0.08170305 -0.081502093 -389.59891 0 1200 -389.59891 -389.59891 8.3166676e-05 9.4726175e-05 4.8428752e-05 0.0001063451 -389.59891 0 1300 -389.59891 -389.59891 -2.7305611e-06 -2.7891783e-06 -2.5313424e-06 -2.8711625e-06 -389.59891 0 1346 -389.59891 -389.59891 -2.4782057e-06 2.1646839e-06 -2.7693847e-06 -6.8299162e-06 -389.59891 0 Loop time of 0.950045 on 1 procs for 1346 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 = -389.087157409 -389.598907193 -389.598907193 Force two-norm initial, final = 9.01053 9.25429e-09 Force max component initial, final = 8.03708 8.19978e-09 Final line search alpha, max atom move = 1 8.19978e-09 Iterations, force evaluations = 1346 2691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71052 | 0.71052 | 0.71052 | 0.0 | 74.79 Neigh | 0.10327 | 0.10327 | 0.10327 | 0.0 | 10.87 Comm | 0.036964 | 0.036964 | 0.036964 | 0.0 | 3.89 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09906 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14621 ave 14621 max 14621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14621 Ave neighs/atom = 126.043 Neighbor list builds = 303 Dangerous builds = 224 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 : 1346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346 -389.4273 -389.4273 -897.16789 -1030.7539 -1002.8759 -657.87387 -389.4273 0 1400 -389.60999 -389.60999 33.080445 71.216593 49.916058 -21.891316 -389.60999 0 1500 -389.64082 -389.64082 -13.027034 -41.765085 7.7497024 -5.0657186 -389.64082 0 1600 -389.65093 -389.65093 -4.8687313 -13.113365 1.5633352 -3.0561641 -389.65093 0 1700 -389.65096 -389.65096 -0.70198336 -0.16888454 -0.62740474 -1.3096608 -389.65096 0 1800 -389.65096 -389.65096 0.46340549 -1.4026834 -0.30239994 3.0952998 -389.65096 0 1900 -389.65096 -389.65096 0.26636546 -0.6347359 1.5174826 -0.083650298 -389.65096 0 2000 -389.65097 -389.65097 0.92638172 0.99463313 -0.14314394 1.927656 -389.65097 0 2100 -389.65097 -389.65097 -0.67418014 -2.0090527 -1.1286369 1.1151492 -389.65097 0 2200 -389.65097 -389.65097 -2.781284 -2.7821253 -1.3062834 -4.2554433 -389.65097 0 2300 -389.65097 -389.65097 -0.73825334 -0.60205541 -0.65782883 -0.95487577 -389.65097 0 2400 -389.65097 -389.65097 0.079611941 0.24138199 -0.026042256 0.023496088 -389.65097 0 2500 -389.65097 -389.65097 0.0714681 0.19857915 -0.038163388 0.05398854 -389.65097 0 2600 -389.65097 -389.65097 0.033498258 0.12309292 -0.010461458 -0.012136686 -389.65097 0 2700 -389.65097 -389.65097 0.042709343 0.0085058249 0.07951236 0.040109845 -389.65097 0 2800 -389.65097 -389.65097 -0.79264488 -0.64873292 -0.91996048 -0.80924125 -389.65097 0 2891 -389.65097 -389.65097 0.046306041 0.050698219 0.041021495 0.047198409 -389.65097 0 Loop time of 1.11312 on 1 procs for 1545 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 = -389.427300549 -389.650968736 -389.650968736 Force two-norm initial, final = 1.9909 0.000114799 Force max component initial, final = 1.24473 6.10414e-05 Final line search alpha, max atom move = 1 6.10414e-05 Iterations, force evaluations = 1545 3089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90757 | 0.90757 | 0.90757 | 0.0 | 81.53 Neigh | 0.048913 | 0.048913 | 0.048913 | 0.0 | 4.39 Comm | 0.048208 | 0.048208 | 0.048208 | 0.0 | 4.33 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1082 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 136 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 : 2891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2891 -389.65073 -389.65073 0.99443014 -5.7451374 6.8024601 1.9259677 -389.65073 0 2900 -389.65073 -389.65073 -0.45717035 -0.090323693 -0.37786984 -0.90331751 -389.65073 0 3000 -389.65073 -389.65073 -6.8986561e-05 -0.00026455415 -3.5007432e-05 9.2601903e-05 -389.65073 0 3100 -389.65073 -389.65073 -4.1233147e-06 -4.7597769e-06 -3.7502789e-06 -3.8598884e-06 -389.65073 0 3200 -389.65073 -389.65073 -2.930095e-08 -2.575165e-08 -5.5623045e-08 -6.5281539e-09 -389.65073 0 3278 -389.65073 -389.65073 3.5003726e-09 -4.311572e-09 2.4549791e-09 1.2357711e-08 -389.65073 0 Loop time of 0.213793 on 1 procs for 387 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 = -389.650731244 -389.65073137 -389.65073137 Force two-norm initial, final = 0.010986 1.68975e-11 Force max component initial, final = 0.00819036 1.4879e-11 Final line search alpha, max atom move = 1 1.4879e-11 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18315 | 0.18315 | 0.18315 | 0.0 | 85.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072422 | 0.0072422 | 0.0072422 | 0.0 | 3.39 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.03 Modify | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.15 Other | | 0.02303 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 3278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3278 -389.65003 -389.65003 2.8161232 -4.5240563 7.4311569 5.541269 -389.65003 0 3300 -389.65003 -389.65003 0.0162487 0.10903917 -0.0098439383 -0.050449128 -389.65003 0 3400 -389.65003 -389.65003 -0.0038472867 0.012653659 -0.018227135 -0.0059683845 -389.65003 0 3500 -389.65003 -389.65003 0.0001331656 -0.0089508602 0.039051994 -0.029701637 -389.65003 0 3600 -389.65003 -389.65003 -0.010626851 -0.017932006 -0.0090645744 -0.0048839714 -389.65003 0 3700 -389.65003 -389.65003 -1.971719e-05 3.8560256e-05 -6.8700618e-06 -9.0841763e-05 -389.65003 0 3722 -389.65003 -389.65003 -0.00010258637 -9.2338809e-05 -0.00010540306 -0.00011001725 -389.65003 0 Loop time of 0.238065 on 1 procs for 444 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 = -389.650029821 -389.650030295 -389.650030295 Force two-norm initial, final = 0.0125472 2.19662e-07 Force max component initial, final = 0.00894735 1.32464e-07 Final line search alpha, max atom move = 1 1.32464e-07 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20414 | 0.20414 | 0.20414 | 0.0 | 85.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080025 | 0.0080025 | 0.0080025 | 0.0 | 3.36 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.04 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.15 Other | | 0.02549 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 3722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3722 -389.64888 -389.64888 4.6570247 -3.1742911 8.0598855 9.0854796 -389.64888 0 3800 -389.64888 -389.64888 -0.068875202 -0.2350218 0.11411672 -0.08572053 -389.64888 0 3900 -389.64888 -389.64888 -0.12924999 -0.18997801 -0.070814316 -0.12695765 -389.64888 0 4000 -389.64888 -389.64888 -0.037396532 -0.089231017 -9.8590902e-05 -0.022859987 -389.64888 0 4100 -389.64888 -389.64888 -0.03861166 -0.043530894 -0.035034794 -0.037269293 -389.64888 0 4107 -389.64888 -389.64888 -0.00089657717 -0.0004220904 -0.00098197533 -0.0012856658 -389.64888 0 Loop time of 0.220765 on 1 procs for 385 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 = -389.648879514 -389.648880653 -389.648880653 Force two-norm initial, final = 0.0153949 4.36608e-06 Force max component initial, final = 0.0109392 1.54798e-06 Final line search alpha, max atom move = 1 1.54798e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18799 | 0.18799 | 0.18799 | 0.0 | 85.15 Neigh | 0.0012233 | 0.0012233 | 0.0012233 | 0.0 | 0.55 Comm | 0.0075541 | 0.0075541 | 0.0075541 | 0.0 | 3.42 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.03 Modify | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.14 Other | | 0.02362 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 4107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4107 -389.6473 -389.6473 6.4715913 -1.7377684 8.6475592 12.504983 -389.6473 0 4200 -389.6473 -389.6473 0.19578352 0.26949029 -0.17559398 0.49345425 -389.6473 0 4300 -389.6473 -389.6473 -0.1315002 -0.18178072 0.041143997 -0.25386388 -389.6473 0 4400 -389.6473 -389.6473 -0.070012064 -0.022389579 -0.10223927 -0.085407343 -389.6473 0 4500 -389.6473 -389.6473 0.0011122449 -0.0013199283 0.00053292135 0.0041237417 -389.6473 0 4535 -389.6473 -389.6473 -0.0010689879 -0.00093855413 -0.0011969836 -0.001071426 -389.6473 0 Loop time of 0.226883 on 1 procs for 428 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 = -389.647297006 -389.647299091 -389.647299091 Force two-norm initial, final = 0.0188578 2.42077e-06 Force max component initial, final = 0.0150565 1.44122e-06 Final line search alpha, max atom move = 1 1.44122e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19366 | 0.19366 | 0.19366 | 0.0 | 85.36 Neigh | 0.001271 | 0.001271 | 0.001271 | 0.0 | 0.56 Comm | 0.0076373 | 0.0076373 | 0.0076373 | 0.0 | 3.37 Output | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.02 Modify | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.13 Other | | 0.02398 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 4535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4535 -389.6453 -389.6453 8.2656813 -0.20427462 9.1984009 15.802918 -389.6453 0 4600 -389.6453 -389.6453 -0.065478719 -0.037031062 -0.50346011 0.34405502 -389.6453 0 4700 -389.6453 -389.6453 0.26864187 0.24444193 0.24777843 0.31370525 -389.6453 0 4800 -389.6453 -389.6453 -0.038263379 -0.012689776 -0.10696852 0.0048681583 -389.6453 0 4900 -389.6453 -389.6453 -0.00067817972 -0.049707923 0.039055864 0.0086175206 -389.6453 0 4928 -389.6453 -389.6453 -0.00014230882 0.00034131795 -9.3555094e-05 -0.00067468931 -389.6453 0 Loop time of 0.209621 on 1 procs for 393 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 = -389.645300356 -389.645303636 -389.645303636 Force two-norm initial, final = 0.0225923 6.73303e-06 Force max component initial, final = 0.0190275 1.3689e-06 Final line search alpha, max atom move = 1 1.3689e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17968 | 0.17968 | 0.17968 | 0.0 | 85.71 Neigh | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.30 Comm | 0.0070202 | 0.0070202 | 0.0070202 | 0.0 | 3.35 Output | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.02 Modify | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.14 Other | | 0.02195 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 4928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4928 -389.64291 -389.64291 10.044092 1.4392546 9.7151301 18.977891 -389.64291 0 5000 -389.64291 -389.64291 0.024741722 0.15680226 -0.057260158 -0.025316939 -389.64291 0 5100 -389.64291 -389.64291 6.0750679e-05 -7.4646789e-06 0.0002495707 -5.9853981e-05 -389.64291 0 5143 -389.64291 -389.64291 -2.414408e-05 -0.00018406077 0.00018306599 -7.1437461e-05 -389.64291 0 Loop time of 0.118299 on 1 procs for 215 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.642908912 -389.642913596 -389.642913596 Force two-norm initial, final = 0.0264345 3.94692e-07 Force max component initial, final = 0.0228506 2.21626e-07 Final line search alpha, max atom move = 1 2.21626e-07 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099849 | 0.099849 | 0.099849 | 0.0 | 84.40 Neigh | 0.0019023 | 0.0019023 | 0.0019023 | 0.0 | 1.61 Comm | 0.004009 | 0.004009 | 0.004009 | 0.0 | 3.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.02 Modify | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.15 Other | | 0.01233 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 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 : 5143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5143 -389.64014 -389.64014 11.808763 3.200423 10.196903 22.028962 -389.64014 0 5200 -389.64015 -389.64015 -0.56946882 -0.23759651 -0.65735195 -0.813458 -389.64015 0 5300 -389.64015 -389.64015 -0.052708602 -0.21781856 0.015302998 0.044389758 -389.64015 0 5400 -389.64015 -389.64015 -0.062854634 -0.04919767 -0.082327325 -0.057038908 -389.64015 0 5500 -389.64015 -389.64015 -0.033518567 -0.035873906 -0.032067585 -0.03261421 -389.64015 0 5600 -389.64015 -389.64015 3.1005696e-05 2.7334488e-05 2.7916548e-05 3.7766052e-05 -389.64015 0 5669 -389.64015 -389.64015 2.824662e-06 2.6109675e-06 2.8486534e-06 3.0143651e-06 -389.64015 0 Loop time of 0.304827 on 1 procs for 526 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 = -389.640143188 -389.640149456 -389.640149456 Force two-norm initial, final = 0.0303051 5.90884e-09 Force max component initial, final = 0.0265246 3.62952e-09 Final line search alpha, max atom move = 1 3.62952e-09 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25785 | 0.25785 | 0.25785 | 0.0 | 84.59 Neigh | 0.0030999 | 0.0030999 | 0.0030999 | 0.0 | 1.02 Comm | 0.01032 | 0.01032 | 0.01032 | 0.0 | 3.39 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.15 Other | | 0.03301 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 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 : 5669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5669 -389.63702 -389.63702 13.56754 5.0945715 10.647626 24.960424 -389.63702 0 5700 -389.63703 -389.63703 -3.1304805 -2.4098044 -3.9005277 -3.0811094 -389.63703 0 5800 -389.63703 -389.63703 -0.10293347 -0.061258238 -0.10257991 -0.14496226 -389.63703 0 5900 -389.63703 -389.63703 -0.068528187 -0.022668858 -0.16777219 -0.01514351 -389.63703 0 6000 -389.63703 -389.63703 -0.0052158426 -0.0095605535 -0.012736197 0.0066492226 -389.63703 0 6072 -389.63703 -389.63703 -5.8933241e-05 0.00021241788 0.00013183278 -0.00052105038 -389.63703 0 Loop time of 0.218473 on 1 procs for 403 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 = -389.637024797 -389.637032799 -389.637032799 Force two-norm initial, final = 0.0341774 7.06418e-07 Force max component initial, final = 0.0300548 6.27392e-07 Final line search alpha, max atom move = 1 6.27392e-07 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18432 | 0.18432 | 0.18432 | 0.0 | 84.37 Neigh | 0.0037529 | 0.0037529 | 0.0037529 | 0.0 | 1.72 Comm | 0.0075383 | 0.0075383 | 0.0075383 | 0.0 | 3.45 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.03 Modify | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.13 Other | | 0.02251 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 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 : 6072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6072 -389.63358 -389.63358 15.326225 7.1345412 11.070114 27.774021 -389.63358 0 6100 -389.63359 -389.63359 -2.3213921 4.2824769 -8.325033 -2.9216201 -389.63359 0 6200 -389.63359 -389.63359 -0.0007604971 -0.0044696005 -0.0028967392 0.0050848483 -389.63359 0 6300 -389.63359 -389.63359 -0.00031203669 0.00014591807 -0.0013609357 0.00027890755 -389.63359 0 6334 -389.63359 -389.63359 -5.7518585e-05 0.00099973229 -0.00046618891 -0.00070609913 -389.63359 0 Loop time of 0.143378 on 1 procs for 262 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 = -389.633576374 -389.633586234 -389.633586234 Force two-norm initial, final = 0.0380413 2.10595e-06 Force max component initial, final = 0.0334432 1.20383e-06 Final line search alpha, max atom move = 1 1.20383e-06 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11973 | 0.11973 | 0.11973 | 0.0 | 83.51 Neigh | 0.0037217 | 0.0037217 | 0.0037217 | 0.0 | 2.60 Comm | 0.0049653 | 0.0049653 | 0.0049653 | 0.0 | 3.46 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.03 Modify | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.13 Other | | 0.01473 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 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 : 6334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6334 -389.62982 -389.62982 17.092034 9.3349068 11.46604 30.475156 -389.62982 0 6400 -389.62983 -389.62983 1.0537496 0.73749845 1.4526582 0.97109212 -389.62983 0 6500 -389.62983 -389.62983 0.13006149 0.1438733 0.10101173 0.14529945 -389.62983 0 6600 -389.62983 -389.62983 0.26029736 0.57566128 -0.081529118 0.28675992 -389.62983 0 6700 -389.62983 -389.62983 -0.0043573802 -0.065485938 0.084393789 -0.031979991 -389.62983 0 6800 -389.62983 -389.62983 -0.00025716905 0.0033795435 -0.0032278253 -0.00092322541 -389.62983 0 6900 -389.62983 -389.62983 -5.1805802e-07 -4.2986187e-06 3.4352225e-06 -6.9077782e-07 -389.62983 0 6972 -389.62983 -389.62983 6.8875076e-10 -4.1782365e-07 2.9327769e-07 1.2661221e-07 -389.62983 0 Loop time of 0.35071 on 1 procs for 638 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 = -389.629821518 -389.62983334 -389.62983334 Force two-norm initial, final = 0.0419029 2.14722e-09 Force max component initial, final = 0.0366965 5.03132e-10 Final line search alpha, max atom move = 1 5.03132e-10 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29669 | 0.29669 | 0.29669 | 0.0 | 84.60 Neigh | 0.0043023 | 0.0043023 | 0.0043023 | 0.0 | 1.23 Comm | 0.012025 | 0.012025 | 0.012025 | 0.0 | 3.43 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.14 Other | | 0.03712 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 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 : 6972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6972 -389.62578 -389.62578 18.873303 11.709903 11.840121 33.069884 -389.62578 0 7000 -389.6258 -389.6258 0.33564111 -2.8590279 2.9112311 0.95472013 -389.6258 0 7100 -389.6258 -389.6258 0.035417794 -0.20051313 -0.10752535 0.41429186 -389.6258 0 7200 -389.6258 -389.6258 -0.32496274 -0.46088488 -0.16705892 -0.34694443 -389.6258 0 7300 -389.6258 -389.6258 -0.27249842 -0.27363052 -0.33814701 -0.20571773 -389.6258 0 7400 -389.6258 -389.6258 0.0066165401 0.0062204587 0.0005839932 0.013045168 -389.6258 0 7439 -389.6258 -389.6258 0.0068114099 0.0069462995 0.0075159555 0.0059719747 -389.6258 0 Loop time of 0.255996 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 = -389.625784773 -389.625798635 -389.625798635 Force two-norm initial, final = 0.0457778 1.4301e-05 Force max component initial, final = 0.0398218 9.05076e-06 Final line search alpha, max atom move = 1 9.05076e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21601 | 0.21601 | 0.21601 | 0.0 | 84.38 Neigh | 0.0037391 | 0.0037391 | 0.0037391 | 0.0 | 1.46 Comm | 0.0089338 | 0.0089338 | 0.0089338 | 0.0 | 3.49 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.03 Modify | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.14 Other | | 0.02688 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 7439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7439 -389.62149 -389.62149 20.685938 14.28516 12.201979 35.570674 -389.62149 0 7500 -389.62151 -389.62151 -0.12336164 -0.56688183 -0.14293709 0.33973401 -389.62151 0 7600 -389.62151 -389.62151 -0.042881128 -0.046874575 -0.03161077 -0.050158039 -389.62151 0 7700 -389.62151 -389.62151 0.00015230295 0.00025713459 -2.3058329e-05 0.00022283258 -389.62151 0 7800 -389.62151 -389.62151 2.7528884e-06 3.112201e-05 -2.0294482e-05 -2.5688632e-06 -389.62151 0 7830 -389.62151 -389.62151 -1.9804072e-06 4.4699123e-05 0.00014092131 -0.00019156166 -389.62151 0 Loop time of 0.225504 on 1 procs for 391 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 = -389.62149157 -389.621507551 -389.621507551 Force two-norm initial, final = 0.0497001 2.92647e-07 Force max component initial, final = 0.0428342 2.30677e-07 Final line search alpha, max atom move = 1 2.30677e-07 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18764 | 0.18764 | 0.18764 | 0.0 | 83.21 Neigh | 0.0037162 | 0.0037162 | 0.0037162 | 0.0 | 1.65 Comm | 0.0076964 | 0.0076964 | 0.0076964 | 0.0 | 3.41 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.14 Other | | 0.02606 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 7830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7830 -389.61697 -389.61697 22.518148 17.057898 12.531609 37.964938 -389.61697 0 7900 -389.61699 -389.61699 0.43352339 0.25748452 0.53100542 0.51208021 -389.61699 0 8000 -389.61699 -389.61699 0.065420423 0.09309789 -0.023670743 0.12683412 -389.61699 0 8100 -389.61699 -389.61699 0.30294489 0.42375239 0.25632878 0.22875349 -389.61699 0 8200 -389.61699 -389.61699 -0.048701059 -0.059271103 -0.05806459 -0.028767483 -389.61699 0 8300 -389.61699 -389.61699 -0.0002787296 -0.0026265032 0.0011813363 0.00060897811 -389.61699 0 8400 -389.61699 -389.61699 1.122442e-06 -3.2061837e-06 1.1188777e-07 6.4616219e-06 -389.61699 0 8414 -389.61699 -389.61699 -1.1745982e-06 2.7844023e-06 9.3965695e-06 -1.5704766e-05 -389.61699 0 Loop time of 0.320386 on 1 procs for 584 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 = -389.61696828 -389.616986435 -389.616986435 Force two-norm initial, final = 0.0536595 2.23422e-08 Force max component initial, final = 0.0457186 1.89121e-08 Final line search alpha, max atom move = 1 1.89121e-08 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27165 | 0.27165 | 0.27165 | 0.0 | 84.79 Neigh | 0.0042849 | 0.0042849 | 0.0042849 | 0.0 | 1.34 Comm | 0.010785 | 0.010785 | 0.010785 | 0.0 | 3.37 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.14 Other | | 0.03314 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 8414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8414 -389.61224 -389.61224 24.401906 20.067444 12.855565 40.282708 -389.61224 0 8500 -389.61226 -389.61226 -0.65205249 -0.83136049 -0.56968179 -0.55511518 -389.61226 0 8600 -389.61226 -389.61226 -0.34017767 -0.206418 -0.45338712 -0.36072789 -389.61226 0 8700 -389.61226 -389.61226 -0.41940138 -0.48189259 -0.32152883 -0.45478273 -389.61226 0 8800 -389.61226 -389.61226 -0.031879224 -0.025550533 0.23773803 -0.30782517 -389.61226 0 8900 -389.61226 -389.61226 -0.00059912566 -0.00093850089 -0.00023290288 -0.0006259732 -389.61226 0 8973 -389.61226 -389.61226 -1.6242385e-06 1.2742284e-05 -3.7620037e-05 2.0005037e-05 -389.61226 0 Loop time of 0.303145 on 1 procs for 559 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 = -389.612242172 -389.612262562 -389.612262562 Force two-norm initial, final = 0.057728 1.07517e-07 Force max component initial, final = 0.0485112 4.53066e-08 Final line search alpha, max atom move = 1 4.53066e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25628 | 0.25628 | 0.25628 | 0.0 | 84.54 Neigh | 0.0047724 | 0.0047724 | 0.0047724 | 0.0 | 1.57 Comm | 0.010254 | 0.010254 | 0.010254 | 0.0 | 3.38 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.14 Other | | 0.03133 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 8973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8973 -389.60734 -389.60734 26.340533 23.326545 13.169585 42.525468 -389.60734 0 9000 -389.60736 -389.60736 -1.0370138 -1.2192109 -0.81907271 -1.0727578 -389.60736 0 9100 -389.60736 -389.60736 -0.04058708 -0.038050286 -0.03519549 -0.048515463 -389.60736 0 9200 -389.60736 -389.60736 0.0025233346 -7.9249516e-05 0.00074705767 0.0069021957 -389.60736 0 9260 -389.60736 -389.60736 -0.00057955166 0.0031775388 0.00077810863 -0.0056943024 -389.60736 0 Loop time of 0.17832 on 1 procs for 287 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 = -389.607341485 -389.60736417 -389.60736417 Force two-norm initial, final = 0.0619282 9.51802e-06 Force max component initial, final = 0.0512137 6.85767e-06 Final line search alpha, max atom move = 1 6.85767e-06 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14962 | 0.14962 | 0.14962 | 0.0 | 83.90 Neigh | 0.004298 | 0.004298 | 0.004298 | 0.0 | 2.41 Comm | 0.0058465 | 0.0058465 | 0.0058465 | 0.0 | 3.28 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.03 Modify | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.14 Other | | 0.01826 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 9260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9260 -389.6023 -389.6023 28.34417 26.85958 13.477202 44.695727 -389.6023 0 9300 -389.60232 -389.60232 -0.55477937 -1.0396593 0.0073161298 -0.63199496 -389.60232 0 9400 -389.60232 -389.60232 -0.028860378 -0.0065345239 -0.017124481 -0.062922128 -389.60232 0 9500 -389.60232 -389.60232 0.00067748884 -0.0030289956 -0.015171268 0.02023273 -389.60232 0 9600 -389.60232 -389.60232 0.00095828207 0.0010034482 0.0011963023 0.00067509573 -389.60232 0 9607 -389.60232 -389.60232 0.0011292112 0.00029983065 0.00092193987 0.0021658632 -389.60232 0 Loop time of 0.20934 on 1 procs for 347 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 = -389.602295456 -389.602320502 -389.602320502 Force two-norm initial, final = 0.0662947 3.23473e-06 Force max component initial, final = 0.0538292 2.60845e-06 Final line search alpha, max atom move = 1 2.60845e-06 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17356 | 0.17356 | 0.17356 | 0.0 | 82.91 Neigh | 0.0058286 | 0.0058286 | 0.0058286 | 0.0 | 2.78 Comm | 0.007237 | 0.007237 | 0.007237 | 0.0 | 3.46 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.03 Modify | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.14 Other | | 0.02235 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 9607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9607 -389.59713 -389.59713 30.427333 30.67645 13.780694 46.824855 -389.59713 0 9700 -389.59716 -389.59716 2.2036479 3.4061104 1.1664677 2.0383657 -389.59716 0 9800 -389.59716 -389.59716 0.71246737 1.0767454 0.32083387 0.73982281 -389.59716 0 9900 -389.59716 -389.59716 0.30041265 0.10237991 0.45673695 0.34212108 -389.59716 0 10000 -389.59716 -389.59716 0.062686846 0.13925057 0.043154565 0.005655407 -389.59716 0 10100 -389.59716 -389.59716 -0.00018947303 0.00054672716 0.0018900264 -0.0030051726 -389.59716 0 10200 -389.59716 -389.59716 -0.00015339392 0.00018805085 -4.2990393e-05 -0.00060524221 -389.59716 0 10300 -389.59716 -389.59716 -2.8107588e-05 0.00027723284 2.5074943e-05 -0.00038663054 -389.59716 0 10322 -389.59716 -389.59716 5.8509444e-06 1.6029104e-05 -2.4148822e-05 2.5672551e-05 -389.59716 0 Loop time of 0.384946 on 1 procs for 715 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 = -389.597134391 -389.597161867 -389.597161867 Force two-norm initial, final = 0.0708835 7.2915e-08 Force max component initial, final = 0.0563955 3.09199e-08 Final line search alpha, max atom move = 1 3.09199e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.327 | 0.327 | 0.327 | 0.0 | 84.95 Neigh | 0.0043542 | 0.0043542 | 0.0043542 | 0.0 | 1.13 Comm | 0.012883 | 0.012883 | 0.012883 | 0.0 | 3.35 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.14 Other | | 0.04006 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 10322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10322 -389.59189 -389.59189 32.595742 34.804877 14.082781 48.899569 -389.59189 0 10400 -389.59192 -389.59192 1.0035577 0.99849444 0.79019663 1.2219821 -389.59192 0 10500 -389.59192 -389.59192 0.078389551 -0.015669134 0.053552812 0.19728497 -389.59192 0 10600 -389.59192 -389.59192 0.084397566 0.078988957 0.065236245 0.1089675 -389.59192 0 10700 -389.59192 -389.59192 0.0043429684 0.0068983902 0.0046017027 0.0015288121 -389.59192 0 10794 -389.59192 -389.59192 7.9758435e-07 -1.4168734e-05 -6.1715421e-05 7.8276908e-05 -389.59192 0 Loop time of 0.268014 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 = -389.591889713 -389.591919708 -389.591919708 Force two-norm initial, final = 0.0757185 5.63142e-07 Force max component initial, final = 0.0588967 1.14967e-07 Final line search alpha, max atom move = 1 1.14967e-07 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2242 | 0.2242 | 0.2242 | 0.0 | 83.65 Neigh | 0.0062327 | 0.0062327 | 0.0062327 | 0.0 | 2.33 Comm | 0.0092039 | 0.0092039 | 0.0092039 | 0.0 | 3.43 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.14 Other | | 0.02793 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 10794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10794 -389.58659 -389.58659 34.863306 39.260001 14.388078 50.94184 -389.58659 0 10800 -389.58662 -389.58662 -11.864935 -3.7278484 -11.778742 -20.088214 -389.58662 0 10900 -389.58663 -389.58663 0.83301567 1.8277684 0.54675076 0.12452782 -389.58663 0 11000 -389.58663 -389.58663 0.57785386 -0.17948997 1.2537521 0.65929948 -389.58663 0 11100 -389.58663 -389.58663 0.25443855 0.40083309 -0.097654492 0.46013704 -389.58663 0 11200 -389.58663 -389.58663 -0.00041334991 0.0049696882 -0.020225456 0.014015718 -389.58663 0 11219 -389.58663 -389.58663 9.3658237e-05 -0.0019092429 0.001405243 0.00078497456 -389.58663 0 Loop time of 0.240694 on 1 procs for 425 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 = -389.586594043 -389.586626664 -389.586626664 Force two-norm initial, final = 0.0808507 7.81449e-06 Force max component initial, final = 0.0613592 2.29971e-06 Final line search alpha, max atom move = 1 2.29971e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20147 | 0.20147 | 0.20147 | 0.0 | 83.70 Neigh | 0.0055175 | 0.0055175 | 0.0055175 | 0.0 | 2.29 Comm | 0.0082541 | 0.0082541 | 0.0082541 | 0.0 | 3.43 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.03 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.14 Other | | 0.02505 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 11219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11219 -389.58128 -389.58128 37.236097 44.050901 14.698987 52.958402 -389.58128 0 11300 -389.58132 -389.58132 -0.055348885 -0.0069712006 -0.10316319 -0.05591227 -389.58132 0 11400 -389.58132 -389.58132 0.07144846 0.14295912 0.10488971 -0.033503453 -389.58132 0 11500 -389.58132 -389.58132 0.14927117 0.100829 0.29150815 0.055476374 -389.58132 0 11600 -389.58132 -389.58132 -0.012684579 -0.011577346 -0.01359114 -0.01288525 -389.58132 0 11700 -389.58132 -389.58132 2.0416293e-07 4.7095193e-05 -7.7209029e-06 -3.8761801e-05 -389.58132 0 11712 -389.58132 -389.58132 2.1144217e-07 8.6914068e-06 -2.2225226e-05 1.4168146e-05 -389.58132 0 Loop time of 0.26993 on 1 procs for 493 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 = -389.58128127 -389.58131663 -389.58131663 Force two-norm initial, final = 0.0863112 3.35603e-08 Force max component initial, final = 0.0637912 2.67736e-08 Final line search alpha, max atom move = 1 2.67736e-08 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22807 | 0.22807 | 0.22807 | 0.0 | 84.49 Neigh | 0.004437 | 0.004437 | 0.004437 | 0.0 | 1.64 Comm | 0.0090346 | 0.0090346 | 0.0090346 | 0.0 | 3.35 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.03 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.14 Other | | 0.02791 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 11712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11712 -389.57599 -389.57599 39.718211 49.187598 15.012736 54.9543 -389.57599 0 11800 -389.57602 -389.57602 0.67796263 0.43748066 0.14672694 1.4496803 -389.57602 0 11900 -389.57602 -389.57602 0.39168557 0.016860471 0.60095773 0.55723851 -389.57602 0 12000 -389.57602 -389.57602 0.12370958 0.069061398 0.12040538 0.18166197 -389.57602 0 12100 -389.57602 -389.57602 0.011298074 0.083627793 -0.0039845496 -0.045749021 -389.57602 0 12191 -389.57602 -389.57602 0.0055068826 0.0026527208 0.0070502452 0.0068176817 -389.57602 0 Loop time of 0.260613 on 1 procs for 479 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 = -389.57598653 -389.576024799 -389.576024799 Force two-norm initial, final = 0.0921263 1.22733e-05 Force max component initial, final = 0.0661987 8.49357e-06 Final line search alpha, max atom move = 1 8.49357e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22061 | 0.22061 | 0.22061 | 0.0 | 84.65 Neigh | 0.0038056 | 0.0038056 | 0.0038056 | 0.0 | 1.46 Comm | 0.0087841 | 0.0087841 | 0.0087841 | 0.0 | 3.37 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.04 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.16 Other | | 0.0269 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 12191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12191 -389.57075 -389.57075 42.315721 54.662181 15.341254 56.943728 -389.57075 0 12200 -389.57078 -389.57078 -27.531213 -49.614226 -4.6448734 -28.334539 -389.57078 0 12300 -389.57079 -389.57079 0.14602769 -0.13895472 -0.038175745 0.61521353 -389.57079 0 12400 -389.57079 -389.57079 -0.0017527056 -0.00098625901 -0.00079159026 -0.0034802674 -389.57079 0 12500 -389.57079 -389.57079 -1.3454401e-05 -4.6187553e-05 -8.2745313e-07 6.651804e-06 -389.57079 0 12600 -389.57079 -389.57079 -7.6701638e-08 -7.9319693e-07 -8.1131825e-07 1.3744103e-06 -389.57079 0 12700 -389.57079 -389.57079 -4.5704115e-10 -2.0136883e-09 -2.1538742e-09 2.7964391e-09 -389.57079 0 12759 -389.57079 -389.57079 1.0196452e-08 6.5163116e-09 9.752766e-09 1.4320278e-08 -389.57079 0 Loop time of 0.322248 on 1 procs for 568 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 = -389.570746325 -389.570787659 -389.570787659 Force two-norm initial, final = 0.0983191 2.24024e-11 Force max component initial, final = 0.068599 1.72516e-11 Final line search alpha, max atom move = 1 1.72516e-11 Iterations, force evaluations = 568 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27392 | 0.27392 | 0.27392 | 0.0 | 85.00 Neigh | 0.0030282 | 0.0030282 | 0.0030282 | 0.0 | 0.94 Comm | 0.010682 | 0.010682 | 0.010682 | 0.0 | 3.31 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.15 Other | | 0.03404 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12759 -389.5656 -389.5656 45.004629 60.446122 15.660794 58.90697 -389.5656 0 12800 -389.56564 -389.56564 -0.36979743 1.9954703 -5.1850657 2.0802031 -389.56564 0 12900 -389.56564 -389.56564 0.13275918 0.07618509 0.15407099 0.16802145 -389.56564 0 13000 -389.56564 -389.56564 0.3852754 0.098800247 0.59763235 0.45939361 -389.56564 0 13100 -389.56564 -389.56564 0.11486229 0.073526956 0.097265544 0.17379438 -389.56564 0 13200 -389.56564 -389.56564 -0.017237068 -0.030681113 -0.0078308433 -0.013199248 -389.56564 0 13255 -389.56564 -389.56564 0.00087156737 0.0030805399 0.0093537793 -0.0098196171 -389.56564 0 Loop time of 0.277814 on 1 procs for 496 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 = -389.565598352 -389.565642923 -389.565642923 Force two-norm initial, final = 0.104854 1.9171e-05 Force max component initial, final = 0.0728225 1.18304e-05 Final line search alpha, max atom move = 1 1.18304e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23629 | 0.23629 | 0.23629 | 0.0 | 85.05 Neigh | 0.0020759 | 0.0020759 | 0.0020759 | 0.0 | 0.75 Comm | 0.0094206 | 0.0094206 | 0.0094206 | 0.0 | 3.39 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.03 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.15 Other | | 0.02954 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13255 -389.56058 -389.56058 47.784308 66.504314 15.998429 60.850183 -389.56058 0 13300 -389.56063 -389.56063 -0.82226964 -1.457321 -1.4510035 0.44151556 -389.56063 0 13400 -389.56063 -389.56063 -0.013528904 -0.070235102 -0.18777504 0.21742343 -389.56063 0 13500 -389.56063 -389.56063 0.0017304587 -0.0014102517 -0.0027892334 0.0093908611 -389.56063 0 13549 -389.56063 -389.56063 -0.00043090357 1.772235e-05 -0.00015067859 -0.0011597545 -389.56063 0 Loop time of 0.190778 on 1 procs for 294 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 = -389.560581395 -389.560629365 -389.560629365 Force two-norm initial, final = 0.111718 3.61107e-06 Force max component initial, final = 0.0801262 1.39734e-06 Final line search alpha, max atom move = 1 1.39734e-06 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16485 | 0.16485 | 0.16485 | 0.0 | 86.41 Neigh | 0.0036802 | 0.0036802 | 0.0036802 | 0.0 | 1.93 Comm | 0.0054278 | 0.0054278 | 0.0054278 | 0.0 | 2.85 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.02 Modify | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.11 Other | | 0.01656 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 13549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13549 -389.55573 -389.55573 50.613644 72.746236 16.312676 62.78202 -389.55573 0 13600 -389.55578 -389.55578 -6.3350698 -7.7283873 -0.6464211 -10.630401 -389.55578 0 13700 -389.55579 -389.55579 -2.321492 -2.7674807 -3.7642388 -0.43275634 -389.55579 0 13800 -389.55579 -389.55579 -0.81724619 -0.3339597 -0.62451707 -1.4932618 -389.55579 0 13900 -389.55579 -389.55579 -0.51697521 -0.48159036 -0.55420219 -0.51513307 -389.55579 0 14000 -389.55579 -389.55579 0.04768785 0.080359323 0.019342178 0.043362048 -389.55579 0 14087 -389.55579 -389.55579 2.4718107e-05 -0.00015672495 -0.00030081605 0.00053169533 -389.55579 0 Loop time of 0.291112 on 1 procs for 538 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 = -389.555734913 -389.555786497 -389.555786497 Force two-norm initial, final = 0.118833 7.96834e-07 Force max component initial, final = 0.0876526 6.40663e-07 Final line search alpha, max atom move = 1 6.40663e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24641 | 0.24641 | 0.24641 | 0.0 | 84.65 Neigh | 0.0042851 | 0.0042851 | 0.0042851 | 0.0 | 1.47 Comm | 0.0097411 | 0.0097411 | 0.0097411 | 0.0 | 3.35 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.04 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.14 Other | | 0.03016 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 14087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14087 -389.5511 -389.5511 53.443911 79.058517 16.621112 64.652104 -389.5511 0 14100 -389.55114 -389.55114 4.6090802 4.1724336 4.2043042 5.4505028 -389.55114 0 14200 -389.55115 -389.55115 -0.37915879 -0.32880554 -0.14157747 -0.66709337 -389.55115 0 14300 -389.55115 -389.55115 -0.24163372 -0.32895894 0.08738589 -0.4833281 -389.55115 0 14400 -389.55115 -389.55115 -0.17576989 -0.43889278 0.016106521 -0.10452341 -389.55115 0 14497 -389.55115 -389.55115 -0.00032077406 -0.0022284899 0.00034354214 0.00092262558 -389.55115 0 Loop time of 0.224779 on 1 procs for 410 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 = -389.55109875 -389.551154029 -389.551154029 Force two-norm initial, final = 0.126054 1.39613e-05 Force max component initial, final = 0.0952653 3.23102e-06 Final line search alpha, max atom move = 1 3.23102e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18647 | 0.18647 | 0.18647 | 0.0 | 82.96 Neigh | 0.0075974 | 0.0075974 | 0.0075974 | 0.0 | 3.38 Comm | 0.0076458 | 0.0076458 | 0.0076458 | 0.0 | 3.40 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.14 Other | | 0.02271 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14497 -389.54671 -389.54671 56.193021 85.251761 16.89951 66.427793 -389.54671 0 14500 -389.54672 -389.54672 16.362224 15.893724 16.994679 16.198269 -389.54672 0 14600 -389.54677 -389.54677 0.028219064 0.073903239 0.043378623 -0.032624671 -389.54677 0 14700 -389.54677 -389.54677 -0.19126657 -0.1285711 -0.21313553 -0.23209309 -389.54677 0 14800 -389.54677 -389.54677 -0.0032944481 -0.0059350128 -0.0039366054 -1.1726158e-05 -389.54677 0 14879 -389.54677 -389.54677 0.00091825784 0.0028618819 -0.00034008754 0.00023297914 -389.54677 0 Loop time of 0.209291 on 1 procs for 382 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 = -389.54671202 -389.546771018 -389.546771018 Force two-norm initial, final = 0.13317 9.2747e-06 Force max component initial, final = 0.102736 3.44879e-06 Final line search alpha, max atom move = 1 3.44879e-06 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17534 | 0.17534 | 0.17534 | 0.0 | 83.78 Neigh | 0.0048501 | 0.0048501 | 0.0048501 | 0.0 | 2.32 Comm | 0.0071681 | 0.0071681 | 0.0071681 | 0.0 | 3.42 Output | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.03 Modify | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.14 Other | | 0.02159 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 14879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14879 -389.54261 -389.54261 58.748665 91.071715 17.123129 68.05115 -389.54261 0 14900 -389.54266 -389.54266 9.7509659 17.937822 6.5638735 4.7512023 -389.54266 0 15000 -389.54267 -389.54267 -0.1551615 0.10239389 0.1907681 -0.75864649 -389.54267 0 15092 -389.54267 -389.54267 0.0022552421 0.0028274938 0.0022583473 0.0016798852 -389.54267 0 Loop time of 0.118919 on 1 procs for 213 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 = -389.542612059 -389.542674605 -389.542674605 Force two-norm initial, final = 0.139879 6.46576e-06 Force max component initial, final = 0.109759 3.40762e-06 Final line search alpha, max atom move = 1 3.40762e-06 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098387 | 0.098387 | 0.098387 | 0.0 | 82.73 Neigh | 0.0043316 | 0.0043316 | 0.0043316 | 0.0 | 3.64 Comm | 0.004101 | 0.004101 | 0.004101 | 0.0 | 3.45 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.05 Modify | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.13 Other | | 0.0119 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15092 -389.53883 -389.53883 60.950901 96.145619 17.265745 69.441339 -389.53883 0 15100 -389.53887 -389.53887 6.9044302 13.075428 0.30731089 7.3305517 -389.53887 0 15200 -389.5389 -389.5389 -0.6805178 -0.74396745 -1.1501942 -0.14739179 -389.5389 0 15300 -389.5389 -389.5389 -0.14501137 -0.1665066 -0.087473745 -0.18105377 -389.5389 0 15400 -389.5389 -389.5389 -0.12416646 -0.094534243 -0.23401392 -0.043951222 -389.5389 0 15500 -389.5389 -389.5389 4.4603624e-05 0.00070808553 -0.00033121469 -0.00024305997 -389.5389 0 15577 -389.5389 -389.5389 -3.3282661e-06 1.7513799e-05 -0.00025907348 0.00023157489 -389.5389 0 Loop time of 0.267941 on 1 procs for 485 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.538832563 -389.538898214 -389.538898214 Force two-norm initial, final = 0.145743 5.70679e-07 Force max component initial, final = 0.115884 3.12309e-07 Final line search alpha, max atom move = 1 3.12309e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22854 | 0.22854 | 0.22854 | 0.0 | 85.30 Neigh | 0.0018263 | 0.0018263 | 0.0018263 | 0.0 | 0.68 Comm | 0.008821 | 0.008821 | 0.008821 | 0.0 | 3.29 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.03 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.15 Other | | 0.02828 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15577 -389.5354 -389.5354 62.588435 100.00052 17.279417 70.485373 -389.5354 0 15600 -389.53546 -389.53546 -4.0737751 -0.70573146 -5.9735274 -5.5420664 -389.53546 0 15700 -389.53547 -389.53547 -0.011268175 0.037738368 -0.10491931 0.03337642 -389.53547 0 15800 -389.53547 -389.53547 -0.00031760412 -0.00085704673 0.0004182194 -0.00051398503 -389.53547 0 15823 -389.53547 -389.53547 -0.0030283708 -0.0031105598 -0.0019655245 -0.004009028 -389.53547 0 Loop time of 0.133197 on 1 procs for 246 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 = -389.535401117 -389.53546911 -389.53546911 Force two-norm initial, final = 0.150192 6.76485e-06 Force max component initial, final = 0.120541 4.83273e-06 Final line search alpha, max atom move = 1 4.83273e-06 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11182 | 0.11182 | 0.11182 | 0.0 | 83.95 Neigh | 0.0030563 | 0.0030563 | 0.0030563 | 0.0 | 2.29 Comm | 0.0045021 | 0.0045021 | 0.0045021 | 0.0 | 3.38 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.04 Modify | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.14 Other | | 0.01357 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 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 : 15823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15823 -389.53234 -389.53234 63.401274 102.04377 17.119646 71.040403 -389.53234 0 15900 -389.5324 -389.5324 -0.32533781 -0.12951914 -0.39495612 -0.45153816 -389.5324 0 16000 -389.53241 -389.53241 0.00057976625 -0.013901189 -0.023315871 0.038956359 -389.53241 0 16065 -389.53241 -389.53241 -0.00051703534 -0.011348226 0.0041966172 0.0056005029 -389.53241 0 Loop time of 0.134534 on 1 procs for 242 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 = -389.532336228 -389.532405266 -389.532405266 Force two-norm initial, final = 0.152519 1.61311e-05 Force max component initial, final = 0.123016 1.36802e-05 Final line search alpha, max atom move = 1 1.36802e-05 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11135 | 0.11135 | 0.11135 | 0.0 | 82.76 Neigh | 0.0048671 | 0.0048671 | 0.0048671 | 0.0 | 3.62 Comm | 0.0046 | 0.0046 | 0.0046 | 0.0 | 3.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.02 Modify | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.13 Other | | 0.01352 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 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 : 16065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16065 -389.52964 -389.52964 63.090677 101.57684 16.736252 70.958938 -389.52964 0 16100 -389.52971 -389.52971 -0.65379193 -2.5751566 -0.2275387 0.84131953 -389.52971 0 16200 -389.52971 -389.52971 -0.70364035 -0.59516378 -0.79893501 -0.71682227 -389.52971 0 16300 -389.52971 -389.52971 -0.010003823 -0.0083901196 -0.013039781 -0.0085815677 -389.52971 0 16397 -389.52971 -389.52971 5.9994492e-05 0.00017310982 0.00033029947 -0.00032342581 -389.52971 0 Loop time of 0.179689 on 1 procs for 332 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 = -389.529643406 -389.529711685 -389.529711685 Force two-norm initial, final = 0.151913 6.34014e-07 Force max component initial, final = 0.122465 3.98288e-07 Final line search alpha, max atom move = 1 3.98288e-07 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15206 | 0.15206 | 0.15206 | 0.0 | 84.63 Neigh | 0.0024798 | 0.0024798 | 0.0024798 | 0.0 | 1.38 Comm | 0.0060167 | 0.0060167 | 0.0060167 | 0.0 | 3.35 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.02 Modify | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.14 Other | | 0.01884 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 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 : 16397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16397 -389.52731 -389.52731 61.333439 97.902642 16.054418 70.043257 -389.52731 0 16400 -389.52732 -389.52732 14.452334 14.252118 14.813378 14.291507 -389.52732 0 16500 -389.52738 -389.52738 0.78638183 -0.10872852 1.5593855 0.90848845 -389.52738 0 16600 -389.52738 -389.52738 0.1951335 0.025925249 0.194124 0.36535123 -389.52738 0 16700 -389.52738 -389.52738 0.010371662 0.0092721207 0.01713133 0.0047115335 -389.52738 0 16755 -389.52738 -389.52738 -0.03131152 -0.057911045 -0.0097105518 -0.026312964 -389.52738 0 Loop time of 0.203433 on 1 procs for 358 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 = -389.527311271 -389.527376537 -389.527376537 Force two-norm initial, final = 0.147548 7.77221e-05 Force max component initial, final = 0.118046 6.98254e-05 Final line search alpha, max atom move = 1 6.98254e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16904 | 0.16904 | 0.16904 | 0.0 | 83.09 Neigh | 0.0061486 | 0.0061486 | 0.0061486 | 0.0 | 3.02 Comm | 0.0068879 | 0.0068879 | 0.0068879 | 0.0 | 3.39 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.03 Modify | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.14 Other | | 0.02103 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 20 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 : 16755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16755 -389.52531 -389.52531 57.840648 90.331707 15.034554 68.155683 -389.52531 0 16800 -389.52536 -389.52536 -0.56440855 -0.08922704 -1.102613 -0.50138563 -389.52536 0 16900 -389.52537 -389.52537 -0.053901499 -0.048215127 -0.11890646 0.0054170896 -389.52537 0 17000 -389.52537 -389.52537 -0.066059261 -0.023654102 -0.0078545734 -0.16666911 -389.52537 0 17100 -389.52537 -389.52537 -0.0022676978 0.0060857515 0.0084995884 -0.021388433 -389.52537 0 17134 -389.52537 -389.52537 7.2636465e-05 9.6708012e-05 0.00019099726 -6.9795879e-05 -389.52537 0 Loop time of 0.207847 on 1 procs for 379 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.525308158 -389.525367988 -389.525367988 Force two-norm initial, final = 0.138708 1.95416e-06 Force max component initial, final = 0.108928 4.39164e-07 Final line search alpha, max atom move = 1 4.39164e-07 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17566 | 0.17566 | 0.17566 | 0.0 | 84.51 Neigh | 0.003639 | 0.003639 | 0.003639 | 0.0 | 1.75 Comm | 0.0069501 | 0.0069501 | 0.0069501 | 0.0 | 3.34 Output | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.02 Modify | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.14 Other | | 0.02126 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 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 : 17134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17134 -389.52358 -389.52358 52.610929 78.813238 13.692411 65.327138 -389.52358 0 17200 -389.52363 -389.52363 -0.32816513 -0.14221969 -0.47064412 -0.37163158 -389.52363 0 17300 -389.52363 -389.52363 -0.19559209 -0.090572047 -0.47057684 -0.025627385 -389.52363 0 17400 -389.52363 -389.52363 -0.14411384 -0.33034556 -0.055609738 -0.046386218 -389.52363 0 17500 -389.52363 -389.52363 -0.026122508 -0.030336826 -0.020869557 -0.027161142 -389.52363 0 17555 -389.52363 -389.52363 -0.00045714064 0.00087643332 -0.00099352978 -0.0012543255 -389.52363 0 Loop time of 0.226452 on 1 procs for 421 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 = -389.523580718 -389.52363296 -389.52363296 Force two-norm initial, final = 0.125535 7.9925e-06 Force max component initial, final = 0.0950469 1.60888e-06 Final line search alpha, max atom move = 1 1.60888e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19174 | 0.19174 | 0.19174 | 0.0 | 84.67 Neigh | 0.003736 | 0.003736 | 0.003736 | 0.0 | 1.65 Comm | 0.0075812 | 0.0075812 | 0.0075812 | 0.0 | 3.35 Output | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.02 Modify | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.14 Other | | 0.02302 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 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 : 17555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17555 -389.52206 -389.52206 45.760401 63.615452 12.049173 61.616579 -389.52206 0 17600 -389.5221 -389.5221 -3.0995635 -1.8651535 -4.234375 -3.199162 -389.5221 0 17700 -389.5221 -389.5221 -0.80792593 -0.170559 -1.9306648 -0.322554 -389.5221 0 17800 -389.5221 -389.5221 -0.9415121 -0.13049512 -0.82289746 -1.8711437 -389.5221 0 17900 -389.5221 -389.5221 -0.24172342 -0.49737324 0.064372032 -0.29216907 -389.5221 0 18000 -389.5221 -389.5221 -0.0039685741 -0.0046545921 -0.0041213982 -0.0031297321 -389.5221 0 18080 -389.5221 -389.5221 5.9191556e-06 5.9971364e-05 -9.0929248e-05 4.8715351e-05 -389.5221 0 Loop time of 0.28364 on 1 procs for 525 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 = -389.522055808 -389.5220993 -389.5220993 Force two-norm initial, final = 0.108702 2.56608e-07 Force max component initial, final = 0.0767251 1.09681e-07 Final line search alpha, max atom move = 1 1.09681e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24153 | 0.24153 | 0.24153 | 0.0 | 85.15 Neigh | 0.0024183 | 0.0024183 | 0.0024183 | 0.0 | 0.85 Comm | 0.0094745 | 0.0094745 | 0.0094745 | 0.0 | 3.34 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.14 Other | | 0.02975 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 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 : 18080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18080 -389.52065 -389.52065 37.959746 46.187942 10.253774 57.437521 -389.52065 0 18100 -389.52068 -389.52068 -3.1547178 0.35909829 -0.70442715 -9.1188245 -389.52068 0 18200 -389.52068 -389.52068 -0.32759032 -0.036946145 -0.4525976 -0.49322722 -389.52068 0 18300 -389.52068 -389.52068 -0.16371961 -0.16699075 -0.048138201 -0.27602987 -389.52068 0 18400 -389.52068 -389.52068 -0.18203387 -0.21179162 -0.2112398 -0.12307021 -389.52068 0 18500 -389.52068 -389.52068 -0.0001709699 0.00020413754 -0.0026183737 0.0019013265 -389.52068 0 18501 -389.52068 -389.52068 0.00018907898 -0.001105503 0.011338999 -0.0096662591 -389.52068 0 Loop time of 0.243897 on 1 procs for 421 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.520647455 -389.52068241 -389.52068241 Force two-norm initial, final = 0.0905756 1.98556e-05 Force max component initial, final = 0.069279 1.36781e-05 Final line search alpha, max atom move = 1 1.36781e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20515 | 0.20515 | 0.20515 | 0.0 | 84.11 Neigh | 0.0062912 | 0.0062912 | 0.0062912 | 0.0 | 2.58 Comm | 0.0079417 | 0.0079417 | 0.0079417 | 0.0 | 3.26 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.12 Other | | 0.02415 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 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 : 18501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18501 -389.51927 -389.51927 30.268552 28.881099 8.5288053 53.395753 -389.51927 0 18600 -389.5193 -389.5193 0.24858594 0.34539792 0.33551601 0.064843888 -389.5193 0 18700 -389.5193 -389.5193 0.20945162 0.37342617 0.1807121 0.074216578 -389.5193 0 18800 -389.5193 -389.5193 0.11299349 0.19478553 -0.070328726 0.21452367 -389.5193 0 18900 -389.5193 -389.5193 -0.26706178 -0.28182247 -0.25414113 -0.26522173 -389.5193 0 18985 -389.5193 -389.5193 7.1554507e-05 -0.00054494801 -1.6745109e-05 0.00077635664 -389.5193 0 Loop time of 0.270613 on 1 procs for 484 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 = -389.519268186 -389.519296125 -389.519296125 Force two-norm initial, final = 0.0746727 6.22902e-06 Force max component initial, final = 0.0644078 1.36916e-06 Final line search alpha, max atom move = 1 1.36916e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22493 | 0.22493 | 0.22493 | 0.0 | 83.12 Neigh | 0.0077257 | 0.0077257 | 0.0077257 | 0.0 | 2.85 Comm | 0.0093434 | 0.0093434 | 0.0093434 | 0.0 | 3.45 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.14 Other | | 0.02817 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 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 : 18985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18985 -389.51784 -389.51784 23.951472 14.512839 7.0893238 50.252254 -389.51784 0 19000 -389.51786 -389.51786 -0.86340653 -0.16607447 0.28660098 -2.7107461 -389.51786 0 19100 -389.51787 -389.51787 0.29297007 0.36754834 0.20191853 0.30944335 -389.51787 0 19200 -389.51787 -389.51787 0.0012283139 0.00066227358 -0.003499345 0.0065220131 -389.51787 0 19250 -389.51787 -389.51787 0.00024391921 -0.0011436945 -0.00011651896 0.0019919711 -389.51787 0 Loop time of 0.151669 on 1 procs for 265 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 = -389.517842505 -389.517865792 -389.517865792 Force two-norm initial, final = 0.0643023 4.80088e-06 Force max component initial, final = 0.060619 2.40283e-06 Final line search alpha, max atom move = 1 2.40283e-06 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12344 | 0.12344 | 0.12344 | 0.0 | 81.39 Neigh | 0.0073085 | 0.0073085 | 0.0073085 | 0.0 | 4.82 Comm | 0.005312 | 0.005312 | 0.005312 | 0.0 | 3.50 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.03 Modify | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.13 Other | | 0.01536 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 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 : 19250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19250 -389.51632 -389.51632 19.977135 5.2541304 6.1520049 48.525271 -389.51632 0 19300 -389.51634 -389.51634 1.637489 2.814709 0.62231503 1.475443 -389.51634 0 19400 -389.51634 -389.51634 -0.22900823 -0.29585651 -0.37152303 -0.01964516 -389.51634 0 19500 -389.51634 -389.51634 -0.0057401184 -0.0065352069 -0.014507151 0.0038220031 -389.51634 0 19512 -389.51634 -389.51634 -0.0024207508 0.0016303106 -0.004147614 -0.0047449491 -389.51634 0 Loop time of 0.144933 on 1 procs for 262 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 = -389.516318441 -389.516339397 -389.516339397 Force two-norm initial, final = 0.0598895 1.99151e-05 Force max component initial, final = 0.0585381 5.72382e-06 Final line search alpha, max atom move = 1 5.72382e-06 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11985 | 0.11985 | 0.11985 | 0.0 | 82.70 Neigh | 0.0050368 | 0.0050368 | 0.0050368 | 0.0 | 3.48 Comm | 0.0050669 | 0.0050669 | 0.0050669 | 0.0 | 3.50 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.03 Modify | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.15 Other | | 0.01471 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 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 : 19512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19512 -389.51467 -389.51467 18.381344 1.2189069 5.6974072 48.227717 -389.51467 0 19600 -389.51469 -389.51469 0.66771514 0.88096658 0.67222657 0.44995226 -389.51469 0 19700 -389.51469 -389.51469 0.00013752259 0.00046698798 -0.0067843676 0.0067299474 -389.51469 0 19742 -389.51469 -389.51469 -0.0024386062 0.0031514616 -0.0092526383 -0.001214642 -389.51469 0 Loop time of 0.13611 on 1 procs for 230 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.514671132 -389.514691544 -389.514691544 Force two-norm initial, final = 0.0590955 1.2103e-05 Force max component initial, final = 0.0581811 1.11628e-05 Final line search alpha, max atom move = 1 1.11628e-05 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10861 | 0.10861 | 0.10861 | 0.0 | 79.79 Neigh | 0.0087874 | 0.0087874 | 0.0087874 | 0.0 | 6.46 Comm | 0.0048587 | 0.0048587 | 0.0048587 | 0.0 | 3.57 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.02 Modify | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.12 Other | | 0.01367 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 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 : 19742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19742 -389.5129 -389.5129 18.259378 0.39105587 5.5392461 48.847832 -389.5129 0 19800 -389.51291 -389.51291 -1.5829759 -1.3917006 -2.6892554 -0.6679718 -389.51291 0 19900 -389.51292 -389.51292 -0.72975546 -0.75892418 -0.55476411 -0.87557809 -389.51292 0 20000 -389.51292 -389.51292 -0.72225634 -0.91785332 -0.26022085 -0.98869486 -389.51292 0 20100 -389.51292 -389.51292 -0.012880885 -0.11622259 -0.08058308 0.15816301 -389.51292 0 20200 -389.51292 -389.51292 -0.011374489 -0.015628637 -0.014300914 -0.004193918 -389.51292 0 20299 -389.51292 -389.51292 5.5437679e-05 -0.00040370153 0.0022147613 -0.0016447467 -389.51292 0 Loop time of 0.315722 on 1 procs for 557 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 = -389.512896525 -389.512917405 -389.512917405 Force two-norm initial, final = 0.0597748 3.45114e-06 Force max component initial, final = 0.0589312 2.67209e-06 Final line search alpha, max atom move = 1 2.67209e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26462 | 0.26462 | 0.26462 | 0.0 | 83.82 Neigh | 0.0074232 | 0.0074232 | 0.0074232 | 0.0 | 2.35 Comm | 0.010689 | 0.010689 | 0.010689 | 0.0 | 3.39 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.04 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.14 Other | | 0.03243 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 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 : 20299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20299 -389.511 -389.511 18.601281 0.51819898 5.4924833 49.793162 -389.511 0 20300 -389.511 -389.511 -16.873693 -25.979003 -23.886331 -0.75574434 -389.511 0 20400 -389.51102 -389.51102 -0.25784183 -0.11238957 -0.43120291 -0.22993301 -389.51102 0 20500 -389.51102 -389.51102 -0.076480647 -0.041871285 -0.040024344 -0.14754631 -389.51102 0 20600 -389.51102 -389.51102 -0.19247114 -0.15931425 -0.30942702 -0.10867214 -389.51102 0 20700 -389.51102 -389.51102 -0.01951298 -0.023666617 -0.0043174983 -0.030554826 -389.51102 0 20738 -389.51102 -389.51102 -0.010208895 0.030278955 -0.033886141 -0.027019497 -389.51102 0 Loop time of 0.245444 on 1 procs for 439 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 = -389.510999677 -389.511021435 -389.511021435 Force two-norm initial, final = 0.0608878 6.38897e-05 Force max component initial, final = 0.0600737 4.08848e-05 Final line search alpha, max atom move = 1 4.08848e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20319 | 0.20319 | 0.20319 | 0.0 | 82.79 Neigh | 0.008111 | 0.008111 | 0.008111 | 0.0 | 3.30 Comm | 0.0085094 | 0.0085094 | 0.0085094 | 0.0 | 3.47 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.03 Modify | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.13 Other | | 0.02525 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 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 : 20738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20738 -389.50899 -389.50899 19.015813 0.79188149 5.4188931 50.836665 -389.50899 0 20800 -389.50901 -389.50901 3.4368558 5.1051852 7.7490851 -2.5437028 -389.50901 0 20900 -389.50901 -389.50901 -0.0033822775 -0.019987577 -0.0013746715 0.011215416 -389.50901 0 20989 -389.50901 -389.50901 -2.1328138e-06 1.7696847e-06 -1.8403512e-06 -6.327775e-06 -389.50901 0 Loop time of 0.141458 on 1 procs for 251 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.508987386 -389.5090102 -389.5090102 Force two-norm initial, final = 0.0621217 6.75383e-08 Force max component initial, final = 0.0613348 1.44198e-08 Final line search alpha, max atom move = 1 1.44198e-08 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11457 | 0.11457 | 0.11457 | 0.0 | 80.99 Neigh | 0.0076141 | 0.0076141 | 0.0076141 | 0.0 | 5.38 Comm | 0.0050707 | 0.0050707 | 0.0050707 | 0.0 | 3.58 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.02 Modify | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.15 Other | | 0.01397 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 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 : 20989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20989 -389.50687 -389.50687 19.502625 1.0337565 5.4300467 52.044073 -389.50687 0 21000 -389.50688 -389.50688 4.5545616 12.844876 10.134792 -9.3159828 -389.50688 0 21100 -389.50689 -389.50689 1.2239837 -0.036273853 2.9316579 0.776567 -389.50689 0 21200 -389.50689 -389.50689 0.50128786 0.80634099 0.25870989 0.43881269 -389.50689 0 21300 -389.50689 -389.50689 0.36921864 0.48573711 0.31409939 0.30781941 -389.50689 0 21400 -389.50689 -389.50689 -0.075989616 -0.023881545 -0.12545174 -0.078635568 -389.50689 0 21500 -389.50689 -389.50689 0.0055678521 0.0088050069 -0.0026437174 0.010542267 -389.50689 0 21552 -389.50689 -389.50689 3.1786915e-05 2.2002598e-05 8.8616276e-06 6.4496518e-05 -389.50689 0 Loop time of 0.316519 on 1 procs for 563 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 = -389.506866643 -389.506890765 -389.506890765 Force two-norm initial, final = 0.0635663 4.81084e-07 Force max component initial, final = 0.0627939 1.51292e-07 Final line search alpha, max atom move = 1 1.51292e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26463 | 0.26463 | 0.26463 | 0.0 | 83.61 Neigh | 0.0076313 | 0.0076313 | 0.0076313 | 0.0 | 2.41 Comm | 0.010802 | 0.010802 | 0.010802 | 0.0 | 3.41 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.03 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.14 Other | | 0.03292 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 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 : 21552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21552 -389.50465 -389.50465 20.036309 1.3367348 5.4238493 53.348342 -389.50465 0 21600 -389.50467 -389.50467 -0.78319712 -1.6574563 -0.81240914 0.12027403 -389.50467 0 21700 -389.50467 -389.50467 0.32272276 0.16969158 0.395667 0.40280971 -389.50467 0 21800 -389.50467 -389.50467 0.29699182 0.32934064 0.27718708 0.28444773 -389.50467 0 21900 -389.50467 -389.50467 0.18389851 0.31729113 0.05615692 0.17824747 -389.50467 0 22000 -389.50467 -389.50467 0.0013131457 0.0035451481 -0.0023192113 0.0027135004 -389.50467 0 22100 -389.50467 -389.50467 0.0043369801 0.0041734264 0.0038843994 0.0049531144 -389.50467 0 22200 -389.50467 -389.50467 1.3548381e-05 2.138181e-05 1.9083543e-05 1.7978936e-07 -389.50467 0 22300 -389.50467 -389.50467 -6.4939997e-07 -6.334685e-07 -6.4542261e-07 -6.6930879e-07 -389.50467 0 22400 -389.50467 -389.50467 -1.3985661e-09 1.2441796e-08 -3.2961653e-09 -1.3341329e-08 -389.50467 0 22457 -389.50467 -389.50467 -8.9957664e-10 -1.127831e-09 1.8175972e-09 -3.3884961e-09 -389.50467 0 Loop time of 0.538461 on 1 procs for 905 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 = -389.504645023 -389.504670694 -389.504670694 Force two-norm initial, final = 0.065131 6.71894e-12 Force max component initial, final = 0.0643701 4.08835e-12 Final line search alpha, max atom move = 1 4.08835e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.451 | 0.451 | 0.451 | 0.0 | 83.76 Neigh | 0.0094335 | 0.0094335 | 0.0094335 | 0.0 | 1.75 Comm | 0.01884 | 0.01884 | 0.01884 | 0.0 | 3.50 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.03 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.14 Other | | 0.05829 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 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 : 22457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22457 -389.50233 -389.50233 20.632915 1.6738784 5.4357524 54.789115 -389.50233 0 22500 -389.50236 -389.50236 1.361324 1.1029233 1.6753002 1.3057487 -389.50236 0 22600 -389.50236 -389.50236 -0.14523339 -0.17869912 -0.085575664 -0.17142538 -389.50236 0 22700 -389.50236 -389.50236 -0.029234056 -0.02822585 -0.033615523 -0.025860796 -389.50236 0 22800 -389.50236 -389.50236 -0.0075548539 -0.0084874085 -0.04333664 0.029159487 -389.50236 0 22900 -389.50236 -389.50236 -8.8812686e-07 -8.9198169e-06 6.4414615e-06 -1.8602515e-07 -389.50236 0 23000 -389.50236 -389.50236 -2.4162826e-08 -1.3263166e-08 -5.1792516e-09 -5.404606e-08 -389.50236 0 23100 -389.50236 -389.50236 1.8571989e-09 3.0056679e-09 6.6078881e-10 1.90514e-09 -389.50236 0 23102 -389.50236 -389.50236 1.2820208e-08 2.8422343e-08 -3.0868706e-09 1.3125152e-08 -389.50236 0 Loop time of 0.415241 on 1 procs for 645 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 = -389.502330647 -389.502358176 -389.502358176 Force two-norm initial, final = 0.0668677 3.81192e-11 Force max component initial, final = 0.0661113 3.42982e-11 Final line search alpha, max atom move = 1 3.42982e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34716 | 0.34716 | 0.34716 | 0.0 | 83.60 Neigh | 0.0069778 | 0.0069778 | 0.0069778 | 0.0 | 1.68 Comm | 0.013941 | 0.013941 | 0.013941 | 0.0 | 3.36 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.15 Other | | 0.04643 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 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 : 23102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23102 -389.49993 -389.49993 21.298073 2.0485737 5.4675559 56.378091 -389.49993 0 23200 -389.49996 -389.49996 0.0015636816 0.16201631 -0.16913704 0.01181178 -389.49996 0 23300 -389.49996 -389.49996 0.0090662167 0.009147854 0.0047121275 0.013338668 -389.49996 0 23400 -389.49996 -389.49996 0.00070636078 0.00068380381 0.00074240464 0.00069287387 -389.49996 0 23462 -389.49996 -389.49996 1.1191392e-05 -2.5619731e-05 9.5522369e-06 4.9641669e-05 -389.49996 0 Loop time of 0.226019 on 1 procs for 360 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 = -389.499932408 -389.499962181 -389.499962181 Force two-norm initial, final = 0.0687911 7.85304e-08 Force max component initial, final = 0.0680316 5.98994e-08 Final line search alpha, max atom move = 1 5.98994e-08 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18488 | 0.18488 | 0.18488 | 0.0 | 81.80 Neigh | 0.0082362 | 0.0082362 | 0.0082362 | 0.0 | 3.64 Comm | 0.0079412 | 0.0079412 | 0.0079412 | 0.0 | 3.51 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.16 Other | | 0.02453 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 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 : 23462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23462 -389.49746 -389.49746 22.039108 2.4648368 5.521552 58.130937 -389.49746 0 23500 -389.49749 -389.49749 4.9764958 4.3465614 2.3511346 8.2317914 -389.49749 0 23600 -389.49749 -389.49749 -0.010660722 -0.010431732 -0.048842768 0.027292333 -389.49749 0 23700 -389.49749 -389.49749 -0.00072988336 -0.0011523324 -0.00020624849 -0.00083106917 -389.49749 0 23794 -389.49749 -389.49749 -3.861472e-05 -4.3478731e-05 -3.5627849e-05 -3.6737578e-05 -389.49749 0 Loop time of 0.185022 on 1 procs for 332 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 = -389.497460158 -389.497492651 -389.497492651 Force two-norm initial, final = 0.0709212 8.59413e-08 Force max component initial, final = 0.0701501 5.24724e-08 Final line search alpha, max atom move = 1 5.24724e-08 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15184 | 0.15184 | 0.15184 | 0.0 | 82.07 Neigh | 0.0075996 | 0.0075996 | 0.0075996 | 0.0 | 4.11 Comm | 0.0064533 | 0.0064533 | 0.0064533 | 0.0 | 3.49 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.13 Other | | 0.01883 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 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 : 23794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23794 -389.49492 -389.49492 22.861925 2.9268928 5.599498 60.059384 -389.49492 0 23800 -389.49494 -389.49494 -22.772766 -28.188095 -27.967621 -12.162583 -389.49494 0 23900 -389.49496 -389.49496 0.80823802 1.1019782 0.75711326 0.56562261 -389.49496 0 24000 -389.49496 -389.49496 0.21020945 0.30328061 -0.1151291 0.44247684 -389.49496 0 24100 -389.49496 -389.49496 0.010419974 0.016221279 0.011907524 0.0031311204 -389.49496 0 24200 -389.49496 -389.49496 0.00047207476 0.0018130858 0.00021685673 -0.00061371827 -389.49496 0 24218 -389.49496 -389.49496 -0.013486953 -0.012717467 -0.014490346 -0.013253048 -389.49496 0 Loop time of 0.24963 on 1 procs for 424 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 = -389.494924944 -389.494960751 -389.494960751 Force two-norm initial, final = 0.0732729 2.8251e-05 Force max component initial, final = 0.0724809 1.74889e-05 Final line search alpha, max atom move = 1 1.74889e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20831 | 0.20831 | 0.20831 | 0.0 | 83.45 Neigh | 0.00703 | 0.00703 | 0.00703 | 0.0 | 2.82 Comm | 0.008388 | 0.008388 | 0.008388 | 0.0 | 3.36 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.15 Other | | 0.02546 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 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 : 24218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24218 -389.49234 -389.49234 23.760316 3.4268288 5.6893597 62.16476 -389.49234 0 24300 -389.49238 -389.49238 0.35621709 -0.29273959 -0.68887257 2.0502634 -389.49238 0 24400 -389.49238 -389.49238 -0.040108662 -0.043475907 -0.040756933 -0.036093146 -389.49238 0 24500 -389.49238 -389.49238 -0.00094994481 -0.0048434774 0.00088614533 0.0011074977 -389.49238 0 24533 -389.49238 -389.49238 0.012624162 0.028153606 -0.0092362135 0.018955094 -389.49238 0 Loop time of 0.186998 on 1 procs for 315 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 = -389.492339307 -389.492379184 -389.492379184 Force two-norm initial, final = 0.0758467 4.27808e-05 Force max component initial, final = 0.0750259 3.39812e-05 Final line search alpha, max atom move = 1 3.39812e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15058 | 0.15058 | 0.15058 | 0.0 | 80.52 Neigh | 0.011469 | 0.011469 | 0.011469 | 0.0 | 6.13 Comm | 0.006479 | 0.006479 | 0.006479 | 0.0 | 3.46 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.13 Other | | 0.0182 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 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 : 24533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24533 -389.48972 -389.48972 24.793442 4.0357841 5.8274123 64.517131 -389.48972 0 24600 -389.48976 -389.48976 -1.1392334 -0.45492709 -1.0038868 -1.9588865 -389.48976 0 24700 -389.48976 -389.48976 0.23669229 0.23967925 0.15959267 0.31080496 -389.48976 0 24800 -389.48976 -389.48976 0.42861695 0.53093744 0.33981189 0.41510153 -389.48976 0 24900 -389.48976 -389.48976 -2.0466698 -2.2993493 -2.5889986 -1.2516617 -389.48976 0 25000 -389.48976 -389.48976 -0.00058020491 0.00019288165 -0.0056166534 0.0036831571 -389.48976 0 25046 -389.48976 -389.48976 -4.2655331e-05 -0.00064070968 0.0021200968 -0.0016073531 -389.48976 0 Loop time of 0.31627 on 1 procs for 513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.489717665 -389.489762613 -389.489762613 Force two-norm initial, final = 0.0787359 3.94024e-06 Force max component initial, final = 0.0778696 2.55915e-06 Final line search alpha, max atom move = 1 2.55915e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26143 | 0.26143 | 0.26143 | 0.0 | 82.66 Neigh | 0.010792 | 0.010792 | 0.010792 | 0.0 | 3.41 Comm | 0.010892 | 0.010892 | 0.010892 | 0.0 | 3.44 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.13 Other | | 0.03266 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 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 : 25046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25046 -389.48708 -389.48708 25.888629 4.6361849 6.0022176 67.027485 -389.48708 0 25100 -389.48712 -389.48712 1.2764168 2.5204545 3.6983425 -2.3895466 -389.48712 0 25200 -389.48713 -389.48713 0.45354999 0.59605898 0.22971233 0.53487868 -389.48713 0 25300 -389.48713 -389.48713 0.15166027 0.24850253 0.32420445 -0.11772618 -389.48713 0 25400 -389.48713 -389.48713 -0.051729117 -0.07512626 0.00099408031 -0.081055172 -389.48713 0 25492 -389.48713 -389.48713 -0.020900852 -0.020766743 -0.021331981 -0.020603831 -389.48713 0 Loop time of 0.303069 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 = -389.487077021 -389.487128215 -389.487128215 Force two-norm initial, final = 0.0818251 4.83839e-05 Force max component initial, final = 0.0809048 2.57517e-05 Final line search alpha, max atom move = 1 2.57517e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24434 | 0.24434 | 0.24434 | 0.0 | 80.62 Neigh | 0.015554 | 0.015554 | 0.015554 | 0.0 | 5.13 Comm | 0.010742 | 0.010742 | 0.010742 | 0.0 | 3.54 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.14 Other | | 0.03193 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 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 : 25492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25492 -389.48444 -389.48444 27.078193 5.3109383 6.1744168 69.749223 -389.48444 0 25500 -389.48446 -389.48446 3.9001696 0.63150946 0.78564961 10.28335 -389.48446 0 25600 -389.4845 -389.4845 0.80128425 0.54278518 0.96246946 0.89859809 -389.4845 0 25700 -389.4845 -389.4845 -0.019999496 -0.28967763 0.097633377 0.13204577 -389.4845 0 25800 -389.4845 -389.4845 -0.041555526 0.064969667 -0.14700196 -0.042634281 -389.4845 0 25900 -389.4845 -389.4845 -0.022367021 0.031605209 -0.040422599 -0.058283672 -389.4845 0 26000 -389.4845 -389.4845 0.00010908357 0.00029297863 5.6805382e-05 -2.2533303e-05 -389.4845 0 26031 -389.4845 -389.4845 -1.3366665e-05 -9.4275281e-05 9.4517548e-06 4.4723532e-05 -389.4845 0 Loop time of 0.340433 on 1 procs for 539 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 = -389.484437238 -389.484496418 -389.484496418 Force two-norm initial, final = 0.0851806 1.47379e-07 Force max component initial, final = 0.0841962 1.13816e-07 Final line search alpha, max atom move = 1 1.13816e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27817 | 0.27817 | 0.27817 | 0.0 | 81.71 Neigh | 0.014669 | 0.014669 | 0.014669 | 0.0 | 4.31 Comm | 0.01184 | 0.01184 | 0.01184 | 0.0 | 3.48 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.13 Other | | 0.03519 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 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 : 26031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26031 -389.48182 -389.48182 28.409783 6.0968872 6.4245746 72.707887 -389.48182 0 26100 -389.48189 -389.48189 -0.69257433 1.8977518 1.9036071 -5.8790819 -389.48189 0 26200 -389.48189 -389.48189 -0.44421197 -0.35165028 -0.67599975 -0.30498586 -389.48189 0 26300 -389.48189 -389.48189 -0.055111441 -0.20293658 -0.068293837 0.1058961 -389.48189 0 26400 -389.48189 -389.48189 0.00052305391 0.0069296608 -0.011991444 0.006630945 -389.48189 0 26500 -389.48189 -389.48189 2.9654959e-06 -1.6015414e-05 1.0414725e-07 2.4807754e-05 -389.48189 0 26600 -389.48189 -389.48189 3.9725614e-07 4.1354302e-07 2.3379116e-07 5.4443425e-07 -389.48189 0 26649 -389.48189 -389.48189 2.3178379e-07 2.5064606e-07 2.3291845e-07 2.1178686e-07 -389.48189 0 Loop time of 0.46335 on 1 procs for 618 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.481822595 -389.48189188 -389.48189188 Force two-norm initial, final = 0.0888467 6.10264e-10 Force max component initial, final = 0.087775 3.02627e-10 Final line search alpha, max atom move = 1 3.02627e-10 Iterations, force evaluations = 618 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38194 | 0.38194 | 0.38194 | 0.0 | 82.43 Neigh | 0.020955 | 0.020955 | 0.020955 | 0.0 | 4.52 Comm | 0.01495 | 0.01495 | 0.01495 | 0.0 | 3.23 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.13 Other | | 0.04479 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 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 : 26649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26649 -389.47926 -389.47926 29.804801 6.9337636 6.6848191 75.795819 -389.47926 0 26700 -389.47933 -389.47933 4.9118496 6.3941779 6.3884005 1.9529704 -389.47933 0 26800 -389.47934 -389.47934 1.9051792 1.6463089 2.211862 1.8573668 -389.47934 0 26900 -389.47934 -389.47934 -0.053139111 0.021259528 -0.15962923 -0.021047628 -389.47934 0 27000 -389.47934 -389.47934 -0.09916755 -0.079844461 -0.13739784 -0.080260354 -389.47934 0 27058 -389.47934 -389.47934 0.078864184 0.086864981 0.07867574 0.071051832 -389.47934 0 Loop time of 0.305817 on 1 procs for 409 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 = -389.479262453 -389.479344776 -389.479344776 Force two-norm initial, final = 0.092682 0.000167752 Force max component initial, final = 0.0915114 0.000104892 Final line search alpha, max atom move = 1 0.000104892 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24406 | 0.24406 | 0.24406 | 0.0 | 79.81 Neigh | 0.014737 | 0.014737 | 0.014737 | 0.0 | 4.82 Comm | 0.0092821 | 0.0092821 | 0.0092821 | 0.0 | 3.04 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.11 Other | | 0.03732 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 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 : 27058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27058 -389.47679 -389.47679 31.324561 7.9243076 7.0495773 78.999799 -389.47679 0 27100 -389.47688 -389.47688 7.3747574 6.7472615 8.4401628 6.9368478 -389.47688 0 27200 -389.47689 -389.47689 -0.14551367 -0.11652484 -0.14876796 -0.1712482 -389.47689 0 27300 -389.47689 -389.47689 0.0071641894 0.023259689 -0.013304225 0.011537104 -389.47689 0 27377 -389.47689 -389.47689 -0.038692909 -0.060445469 -0.020339957 -0.035293303 -389.47689 0 Loop time of 0.204221 on 1 procs for 319 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.476793562 -389.476892191 -389.476892191 Force two-norm initial, final = 0.0966919 8.92161e-05 Force max component initial, final = 0.09539 7.2999e-05 Final line search alpha, max atom move = 1 7.2999e-05 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16771 | 0.16771 | 0.16771 | 0.0 | 82.12 Neigh | 0.0077918 | 0.0077918 | 0.0077918 | 0.0 | 3.82 Comm | 0.0070424 | 0.0070424 | 0.0070424 | 0.0 | 3.45 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.14 Other | | 0.02136 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 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 : 27377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27377 -389.47446 -389.47446 32.595419 8.7218868 7.244385 81.819985 -389.47446 0 27400 -389.47452 -389.47452 -0.98689904 0.2428977 0.87928631 -4.0828811 -389.47452 0 27500 -389.47458 -389.47458 -0.24478864 -0.32274294 -0.20478919 -0.20683379 -389.47458 0 27600 -389.47458 -389.47458 0.62788139 1.1960355 0.03402946 0.65357924 -389.47458 0 27645 -389.47458 -389.47458 -0.013399956 -0.0060358583 -0.027888327 -0.0062756845 -389.47458 0 Loop time of 0.210726 on 1 procs for 268 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 = -389.47445929 -389.474578605 -389.474578605 Force two-norm initial, final = 0.100211 5.26217e-05 Force max component initial, final = 0.0988078 3.36868e-05 Final line search alpha, max atom move = 1 3.36868e-05 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15159 | 0.15159 | 0.15159 | 0.0 | 71.94 Neigh | 0.030345 | 0.030345 | 0.030345 | 0.0 | 14.40 Comm | 0.0082572 | 0.0082572 | 0.0082572 | 0.0 | 3.92 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.03 Modify | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.12 Other | | 0.02022 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 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 : 27645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27645 -389.47231 -389.47231 33.758019 9.7017676 7.5005896 84.071699 -389.47231 0 27700 -389.47241 -389.47241 0.023522064 3.0701805 -0.8946469 -2.1049674 -389.47241 0 27800 -389.47245 -389.47245 -0.12637105 -1.4924982 -0.85196679 1.9653519 -389.47245 0 27900 -389.47245 -389.47245 0.25449286 0.23984548 0.25452142 0.26911167 -389.47245 0 28000 -389.47245 -389.47245 0.004916892 0.0049936106 0.0049716588 0.0047854065 -389.47245 0 28061 -389.47245 -389.47245 -6.5704574e-07 4.7738055e-06 -8.4649411e-07 -5.8984486e-06 -389.47245 0 Loop time of 0.282206 on 1 procs for 416 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 = -389.472310947 -389.47245215 -389.47245215 Force two-norm initial, final = 0.103084 2.00372e-08 Force max component initial, final = 0.101542 7.12293e-09 Final line search alpha, max atom move = 1 7.12293e-09 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22465 | 0.22465 | 0.22465 | 0.0 | 79.61 Neigh | 0.018188 | 0.018188 | 0.018188 | 0.0 | 6.45 Comm | 0.010014 | 0.010014 | 0.010014 | 0.0 | 3.55 Output | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.02 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.15 Other | | 0.02888 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28061 -389.4704 -389.4704 34.266744 10.475186 7.6848766 84.64017 -389.4704 0 28100 -389.47048 -389.47048 1.2360382 -0.28488139 2.8891957 1.1038002 -389.47048 0 28200 -389.47055 -389.47055 0.014161501 -0.077550925 0.0073699349 0.11266549 -389.47055 0 28300 -389.47055 -389.47055 -0.0030452244 -0.023981499 -0.018041236 0.032887061 -389.47055 0 28366 -389.47055 -389.47055 -0.0033932299 -0.0044702456 -0.0019223856 -0.0037870586 -389.47055 0 Loop time of 0.202053 on 1 procs for 305 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 = -389.470395443 -389.470548232 -389.470548232 Force two-norm initial, final = 0.103909 8.24842e-06 Force max component initial, final = 0.102246 5.40147e-06 Final line search alpha, max atom move = 1 5.40147e-06 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16082 | 0.16082 | 0.16082 | 0.0 | 79.59 Neigh | 0.013084 | 0.013084 | 0.013084 | 0.0 | 6.48 Comm | 0.0071912 | 0.0071912 | 0.0071912 | 0.0 | 3.56 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.03 Modify | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.13 Other | | 0.02062 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14559 ave 14559 max 14559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14559 Ave neighs/atom = 125.509 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 : 28366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28366 -389.46872 -389.46872 33.544089 10.830165 7.6136132 82.188489 -389.46872 0 28400 -389.46879 -389.46879 1.333282 -3.2033141 5.1807083 2.0224517 -389.46879 0 28500 -389.46885 -389.46885 -1.7877985 -2.0878693 -2.6515999 -0.6239264 -389.46885 0 28600 -389.46886 -389.46886 -0.0071959512 0.080242598 -0.0091668671 -0.092663584 -389.46886 0 28700 -389.46886 -389.46886 -0.0047715012 -0.0048155224 -0.0045583958 -0.0049405853 -389.46886 0 28728 -389.46886 -389.46886 -0.0024720392 -0.0012624661 -0.0029921234 -0.0031615281 -389.46886 0 Loop time of 0.259958 on 1 procs for 362 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.468718943 -389.46885882 -389.46885882 Force two-norm initial, final = 0.101029 5.51597e-06 Force max component initial, final = 0.0993027 3.81921e-06 Final line search alpha, max atom move = 1 3.81921e-06 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19796 | 0.19796 | 0.19796 | 0.0 | 76.15 Neigh | 0.025946 | 0.025946 | 0.025946 | 0.0 | 9.98 Comm | 0.0096855 | 0.0096855 | 0.0096855 | 0.0 | 3.73 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.13 Other | | 0.02596 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14567 ave 14567 max 14567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14567 Ave neighs/atom = 125.578 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 : 28728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28728 -389.46722 -389.46722 31.258395 10.496485 7.2396779 76.039021 -389.46722 0 28800 -389.46728 -389.46728 -3.820608 -3.0315616 -9.3894263 0.95916389 -389.46728 0 28900 -389.46732 -389.46732 -0.01297609 -0.28532855 0.03352886 0.21287142 -389.46732 0 29000 -389.46732 -389.46732 0.018462093 0.076996738 0.035836912 -0.057447371 -389.46732 0 29063 -389.46732 -389.46732 -0.001957671 -0.00041112207 -0.0055786367 0.00011674585 -389.46732 0 Loop time of 0.235454 on 1 procs for 335 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 = -389.467216716 -389.467321306 -389.467321306 Force two-norm initial, final = 0.0935781 7.30513e-06 Force max component initial, final = 0.0918886 6.74294e-06 Final line search alpha, max atom move = 1 6.74294e-06 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17935 | 0.17935 | 0.17935 | 0.0 | 76.17 Neigh | 0.02381 | 0.02381 | 0.02381 | 0.0 | 10.11 Comm | 0.0087349 | 0.0087349 | 0.0087349 | 0.0 | 3.71 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.12 Other | | 0.02324 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 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 : 29063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29063 -389.46578 -389.46578 27.588932 9.1103151 6.5916847 67.064795 -389.46578 0 29100 -389.46583 -389.46583 0.87555058 -4.1715711 3.4375597 3.3606632 -389.46583 0 29200 -389.46585 -389.46585 -0.25044933 -0.17481787 -0.079232031 -0.49729809 -389.46585 0 29300 -389.46585 -389.46585 -0.00093235451 0.0031190654 -0.0021054057 -0.0038107233 -389.46585 0 29400 -389.46585 -389.46585 -0.00094355296 -0.0013631142 -2.5717917e-06 -0.0014649729 -389.46585 0 29500 -389.46585 -389.46585 -1.5858963e-06 -1.0842324e-06 -1.5460028e-06 -2.1274538e-06 -389.46585 0 29524 -389.46585 -389.46585 -3.3881847e-07 -4.6669157e-07 -1.9849364e-07 -3.512702e-07 -389.46585 0 Loop time of 0.305364 on 1 procs for 461 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 = -389.46578417 -389.465851801 -389.465851801 Force two-norm initial, final = 0.082537 1.25236e-09 Force max component initial, final = 0.0810551 5.64128e-10 Final line search alpha, max atom move = 1 5.64128e-10 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25119 | 0.25119 | 0.25119 | 0.0 | 82.26 Neigh | 0.010769 | 0.010769 | 0.010769 | 0.0 | 3.53 Comm | 0.010596 | 0.010596 | 0.010596 | 0.0 | 3.47 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.14 Other | | 0.0323 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 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 : 29524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29524 -389.46434 -389.46434 22.706731 5.8578569 5.7110671 56.55127 -389.46434 0 29600 -389.46438 -389.46438 -0.89437173 -1.5128067 -0.38710805 -0.78320045 -389.46438 0 29700 -389.46438 -389.46438 -1.8954794 -1.8326469 -2.0384973 -1.8152942 -389.46438 0 29800 -389.46438 -389.46438 0.066197377 0.08784343 -0.014546835 0.12529554 -389.46438 0 29900 -389.46438 -389.46438 0.0011800239 0.001603316 0.0016367584 0.00029999736 -389.46438 0 30000 -389.46438 -389.46438 2.7329856e-06 3.0306902e-06 3.494678e-06 1.6735885e-06 -389.46438 0 30093 -389.46438 -389.46438 1.2145677e-08 1.2127292e-08 1.223025e-08 1.2079489e-08 -389.46438 0 Loop time of 0.338006 on 1 procs for 569 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 = -389.464340763 -389.46438057 -389.46438057 Force two-norm initial, final = 0.0693534 2.79458e-11 Force max component initial, final = 0.0683554 1.47848e-11 Final line search alpha, max atom move = 1 1.47848e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28592 | 0.28592 | 0.28592 | 0.0 | 84.59 Neigh | 0.0052073 | 0.0052073 | 0.0052073 | 0.0 | 1.54 Comm | 0.011216 | 0.011216 | 0.011216 | 0.0 | 3.32 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.14 Other | | 0.0351 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 30093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30093 -389.46284 -389.46284 16.414843 -0.49012322 4.5441794 45.190472 -389.46284 0 30100 -389.46285 -389.46285 -1.025135 -0.27065018 0.38237328 -3.1871281 -389.46285 0 30200 -389.46287 -389.46287 0.064775371 0.087175338 0.070393967 0.036756807 -389.46287 0 30300 -389.46287 -389.46287 -0.016493872 -0.018873874 -0.020262986 -0.010344756 -389.46287 0 30400 -389.46287 -389.46287 -0.0017459457 -0.0004963386 -0.011928696 0.007187198 -389.46287 0 30429 -389.46287 -389.46287 0.0030712005 0.0023179308 0.0021646078 0.0047310628 -389.46287 0 Loop time of 0.202876 on 1 procs for 336 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 = -389.462844439 -389.46286566 -389.46286566 Force two-norm initial, final = 0.0551281 1.79994e-05 Force max component initial, final = 0.0546273 5.71871e-06 Final line search alpha, max atom move = 1 5.71871e-06 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17095 | 0.17095 | 0.17095 | 0.0 | 84.26 Neigh | 0.0040054 | 0.0040054 | 0.0040054 | 0.0 | 1.97 Comm | 0.0066848 | 0.0066848 | 0.0066848 | 0.0 | 3.30 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.14 Other | | 0.02089 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 30429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30429 -389.46129 -389.46129 8.5452236 -10.719085 3.0589256 33.29583 -389.46129 0 30500 -389.46129 -389.46129 -0.96466493 -2.1776915 -1.3840814 0.66777813 -389.46129 0 30600 -389.4613 -389.4613 -0.50007559 -1.139488 0.041962618 -0.40270136 -389.4613 0 30700 -389.4613 -389.4613 -0.26506307 -0.10202767 0.13436431 -0.82752584 -389.4613 0 30800 -389.4613 -389.4613 -0.1078101 -0.22524012 -0.067704161 -0.03048601 -389.4613 0 30900 -389.4613 -389.4613 -0.073430034 -0.052331516 -0.10903414 -0.058924446 -389.4613 0 30990 -389.4613 -389.4613 -0.011569947 0.0056050386 -0.026554177 -0.013760701 -389.4613 0 Loop time of 0.338596 on 1 procs for 561 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 = -389.461286421 -389.46129622 -389.46129622 Force two-norm initial, final = 0.0426223 4.52177e-05 Force max component initial, final = 0.0402507 3.21021e-05 Final line search alpha, max atom move = 1 3.21021e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28963 | 0.28963 | 0.28963 | 0.0 | 85.54 Neigh | 0.0012224 | 0.0012224 | 0.0012224 | 0.0 | 0.36 Comm | 0.011045 | 0.011045 | 0.011045 | 0.0 | 3.26 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.13 Other | | 0.03616 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 30990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30990 -389.45969 -389.45969 -0.67080727 -24.489107 1.2644466 21.212239 -389.45969 0 31000 -389.45969 -389.45969 -0.26449688 0.197081 -0.56662446 -0.42394718 -389.45969 0 31100 -389.45969 -389.45969 0.019429255 0.029810941 -0.0065939422 0.035070767 -389.45969 0 31200 -389.45969 -389.45969 0.010875185 0.014523584 0.01184441 0.0062575612 -389.45969 0 31300 -389.45969 -389.45969 -0.0067428376 0.00085557404 -0.0074940649 -0.013590022 -389.45969 0 31400 -389.45969 -389.45969 5.8629978e-06 5.6457097e-06 7.0572177e-06 4.886066e-06 -389.45969 0 31448 -389.45969 -389.45969 1.3289435e-07 -2.0398558e-06 2.5895114e-06 -1.5097254e-07 -389.45969 0 Loop time of 0.467604 on 1 procs for 458 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 = -389.45968753 -389.459691891 -389.459691891 Force two-norm initial, final = 0.0393802 4.05143e-09 Force max component initial, final = 0.0296052 3.13051e-09 Final line search alpha, max atom move = 1 3.13051e-09 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41556 | 0.41556 | 0.41556 | 0.0 | 88.87 Neigh | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.20 Comm | 0.0090566 | 0.0090566 | 0.0090566 | 0.0 | 1.94 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.08 Other | | 0.04162 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31448 -389.45809 -389.45809 -10.508451 -40.412746 -0.62499993 9.5123926 -389.45809 0 31500 -389.4581 -389.4581 -0.82269629 -0.56803344 -0.54634939 -1.353706 -389.4581 0 31600 -389.4581 -389.4581 -0.12590745 -0.11138647 -0.22695403 -0.039381858 -389.4581 0 31681 -389.4581 -389.4581 0.0068857291 0.022068258 0.0082402689 -0.0096513398 -389.4581 0 Loop time of 0.194491 on 1 procs for 233 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.458093859 -389.458097925 -389.458097925 Force two-norm initial, final = 0.0504458 3.24235e-05 Force max component initial, final = 0.0488558 2.66799e-05 Final line search alpha, max atom move = 1 2.66799e-05 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16035 | 0.16035 | 0.16035 | 0.0 | 82.45 Neigh | 0.0018132 | 0.0018132 | 0.0018132 | 0.0 | 0.93 Comm | 0.01644 | 0.01644 | 0.01644 | 0.0 | 8.45 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.02 Modify | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.11 Other | | 0.01564 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 31681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31681 -389.45657 -389.45657 -20.117099 -56.550917 -2.5119052 -1.2884744 -389.45657 0 31700 -389.45658 -389.45658 0.26378341 -0.49989928 1.217839 0.073410515 -389.45658 0 31800 -389.45658 -389.45658 0.00014830722 2.7153456e-05 -0.00033432674 0.00075209494 -389.45658 0 31900 -389.45658 -389.45658 -1.4078281e-05 -0.00013490728 -1.3866371e-05 0.00010653881 -389.45658 0 31937 -389.45658 -389.45658 1.1545527e-05 3.158452e-05 -3.3664417e-05 3.6716478e-05 -389.45658 0 Loop time of 0.162375 on 1 procs for 256 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 = -389.456568453 -389.456576349 -389.456576349 Force two-norm initial, final = 0.0687869 7.14442e-08 Force max component initial, final = 0.0683646 4.43846e-08 Final line search alpha, max atom move = 1 4.43846e-08 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13979 | 0.13979 | 0.13979 | 0.0 | 86.09 Neigh | 0.0018518 | 0.0018518 | 0.0018518 | 0.0 | 1.14 Comm | 0.0049188 | 0.0049188 | 0.0049188 | 0.0 | 3.03 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.03 Modify | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.13 Other | | 0.01556 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 31937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31937 -389.45518 -389.45518 -28.716593 -71.197786 -4.2372052 -10.714788 -389.45518 0 32000 -389.45519 -389.45519 1.2793926 2.1155132 -0.33473423 2.0573988 -389.45519 0 32100 -389.4552 -389.4552 0.22897651 0.070555959 0.49986772 0.11650586 -389.4552 0 32200 -389.4552 -389.4552 0.041714334 0.11645422 -0.029478448 0.038167227 -389.4552 0 32300 -389.4552 -389.4552 0.00024739972 0.0046938984 -0.0021011043 -0.001850595 -389.4552 0 32314 -389.4552 -389.4552 -0.011451594 -0.0014444685 -0.019124845 -0.013785468 -389.4552 0 Loop time of 0.251908 on 1 procs for 377 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 = -389.455180759 -389.455195094 -389.455195094 Force two-norm initial, final = 0.0876141 2.95287e-05 Force max component initial, final = 0.0860686 2.31175e-05 Final line search alpha, max atom move = 1 2.31175e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21203 | 0.21203 | 0.21203 | 0.0 | 84.17 Neigh | 0.0030544 | 0.0030544 | 0.0030544 | 0.0 | 1.21 Comm | 0.0082238 | 0.0082238 | 0.0082238 | 0.0 | 3.26 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.04 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.14 Other | | 0.02815 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 32314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32314 -389.454 -389.454 -35.760481 -83.040206 -5.6840734 -18.557164 -389.454 0 32400 -389.45402 -389.45402 -0.017873715 -0.064225994 0.096870763 -0.086265913 -389.45402 0 32500 -389.45402 -389.45402 -0.0044414044 -0.042265089 -0.045086409 0.074027285 -389.45402 0 32600 -389.45402 -389.45402 -0.0025558763 -0.0072778154 0.010896733 -0.011286546 -389.45402 0 32700 -389.45402 -389.45402 -4.5767029e-05 -0.00016112065 0.00032719 -0.00030337044 -389.45402 0 32800 -389.45402 -389.45402 3.3284102e-06 3.3911739e-06 3.1480301e-06 3.4460265e-06 -389.45402 0 32809 -389.45402 -389.45402 1.633947e-08 -4.2635682e-08 -2.4700021e-07 3.386543e-07 -389.45402 0 Loop time of 0.311861 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 = -389.45399608 -389.4540177 -389.4540177 Force two-norm initial, final = 0.103591 3.11652e-09 Force max component initial, final = 0.10038 6.24841e-10 Final line search alpha, max atom move = 1 6.24841e-10 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26489 | 0.26489 | 0.26489 | 0.0 | 84.94 Neigh | 0.0029073 | 0.0029073 | 0.0029073 | 0.0 | 0.93 Comm | 0.010188 | 0.010188 | 0.010188 | 0.0 | 3.27 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.15 Other | | 0.03333 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 32809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32809 -389.45307 -389.45307 -40.990221 -91.490843 -6.7504894 -24.729331 -389.45307 0 32900 -389.4531 -389.4531 -0.002296591 0.10836067 0.001048793 -0.11629924 -389.4531 0 33000 -389.4531 -389.4531 0.016766436 0.0020226941 0.030609653 0.017666962 -389.4531 0 33100 -389.4531 -389.4531 0.00023005497 0.00025042524 0.00022227394 0.00021746574 -389.4531 0 33200 -389.4531 -389.4531 -6.4785549e-08 -2.1099143e-07 -2.5357992e-07 2.7021471e-07 -389.4531 0 33230 -389.4531 -389.4531 3.3141643e-07 2.6002379e-07 2.9662627e-07 4.3759923e-07 -389.4531 0 Loop time of 0.273369 on 1 procs for 421 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 = -389.45306736 -389.453095664 -389.453095664 Force two-norm initial, final = 0.11542 7.2201e-10 Force max component initial, final = 0.110588 5.28909e-10 Final line search alpha, max atom move = 1 5.28909e-10 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23183 | 0.23183 | 0.23183 | 0.0 | 84.80 Neigh | 0.0018542 | 0.0018542 | 0.0018542 | 0.0 | 0.68 Comm | 0.0091403 | 0.0091403 | 0.0091403 | 0.0 | 3.34 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.15 Other | | 0.03008 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 33230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33230 -389.45243 -389.45243 -44.46032 -96.506127 -7.4902152 -29.384619 -389.45243 0 33300 -389.45246 -389.45246 -0.33229741 -0.22611834 -0.37010789 -0.400666 -389.45246 0 33400 -389.45246 -389.45246 -0.1202443 -0.28534372 -0.031295815 -0.04409336 -389.45246 0 33500 -389.45246 -389.45246 -0.26684378 -0.072620239 -0.4468447 -0.2810664 -389.45246 0 33600 -389.45246 -389.45246 0.00062146763 -0.0010838396 -0.011825755 0.014773997 -389.45246 0 33650 -389.45246 -389.45246 0.0012769662 -0.0045678027 -0.00098792133 0.0093866226 -389.45246 0 Loop time of 0.252518 on 1 procs for 420 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 = -389.452430941 -389.452464347 -389.452464347 Force two-norm initial, final = 0.122891 1.98462e-05 Force max component initial, final = 0.116643 1.13444e-05 Final line search alpha, max atom move = 1 1.13444e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21589 | 0.21589 | 0.21589 | 0.0 | 85.49 Neigh | 0.001338 | 0.001338 | 0.001338 | 0.0 | 0.53 Comm | 0.0081513 | 0.0081513 | 0.0081513 | 0.0 | 3.23 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.15 Other | | 0.02671 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 33650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33650 -389.45211 -389.45211 -46.360336 -98.449053 -7.9182074 -32.713747 -389.45211 0 33700 -389.45214 -389.45214 -7.7966942 -4.4599274 -6.6393577 -12.290798 -389.45214 0 33800 -389.45214 -389.45214 0.16840305 0.16510325 0.18088226 0.15922364 -389.45214 0 33900 -389.45214 -389.45214 0.077791904 0.029926582 0.12942575 0.074023375 -389.45214 0 34000 -389.45214 -389.45214 0.15989415 0.33441174 0.039444691 0.10582602 -389.45214 0 34100 -389.45214 -389.45214 -8.6292601e-05 0.005652783 -0.0031533732 -0.0027582876 -389.45214 0 34195 -389.45214 -389.45214 4.4528064e-06 1.2180172e-05 -1.5937917e-07 1.337626e-06 -389.45214 0 Loop time of 0.318034 on 1 procs for 545 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 = -389.452105599 -389.452142204 -389.452142204 Force two-norm initial, final = 0.126409 2.02741e-08 Force max component initial, final = 0.118982 1.47212e-08 Final line search alpha, max atom move = 1 1.47212e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27151 | 0.27151 | 0.27151 | 0.0 | 85.37 Neigh | 0.0024529 | 0.0024529 | 0.0024529 | 0.0 | 0.77 Comm | 0.010299 | 0.010299 | 0.010299 | 0.0 | 3.24 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.03 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.15 Other | | 0.03321 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 34195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34195 -389.45209 -389.45209 -46.970784 -97.863068 -8.0808458 -34.968437 -389.45209 0 34200 -389.45212 -389.45212 -17.215296 1.670143 -41.353246 -11.962786 -389.45212 0 34300 -389.45213 -389.45213 -0.17633752 -0.25620465 -0.33356017 0.060752272 -389.45213 0 34400 -389.45213 -389.45213 -0.043147847 -0.064480816 -0.067449755 0.0024870288 -389.45213 0 34500 -389.45213 -389.45213 -0.055721633 0.0054036874 -0.081660229 -0.090908358 -389.45213 0 34600 -389.45213 -389.45213 0.00017764876 -0.0062860494 -0.00073714885 0.0075561445 -389.45213 0 34686 -389.45213 -389.45213 2.5029313e-05 -3.8965605e-05 -4.2160054e-05 0.0001562136 -389.45213 0 Loop time of 0.286659 on 1 procs for 491 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 = -389.452094429 -389.452132409 -389.452132409 Force two-norm initial, final = 0.126661 2.08725e-07 Force max component initial, final = 0.118265 1.88768e-07 Final line search alpha, max atom move = 1 1.88768e-07 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24504 | 0.24504 | 0.24504 | 0.0 | 85.48 Neigh | 0.0018702 | 0.0018702 | 0.0018702 | 0.0 | 0.65 Comm | 0.0093012 | 0.0093012 | 0.0093012 | 0.0 | 3.24 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.14 Other | | 0.02996 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 34686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34686 -389.45239 -389.45239 -46.584409 -95.365151 -8.0360037 -36.352072 -389.45239 0 34700 -389.45242 -389.45242 3.2265992 2.6939362 15.973177 -8.9873161 -389.45242 0 34800 -389.45243 -389.45243 -0.17493393 -0.091273224 -0.17205807 -0.26147048 -389.45243 0 34900 -389.45243 -389.45243 0.0055801058 0.0047768859 0.006363949 0.0055994826 -389.45243 0 34947 -389.45243 -389.45243 2.7651386e-05 -0.00052491125 -3.100599e-05 0.0006388714 -389.45243 0 Loop time of 0.150032 on 1 procs for 261 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 = -389.452387763 -389.452425645 -389.452425645 Force two-norm initial, final = 0.12442 1.1662e-06 Force max component initial, final = 0.115238 7.71953e-07 Final line search alpha, max atom move = 1 7.71953e-07 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12659 | 0.12659 | 0.12659 | 0.0 | 84.37 Neigh | 0.003077 | 0.003077 | 0.003077 | 0.0 | 2.05 Comm | 0.004931 | 0.004931 | 0.004931 | 0.0 | 3.29 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.03 Modify | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.14 Other | | 0.01518 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 34947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34947 -389.45297 -389.45297 -45.461995 -91.504893 -7.8315776 -37.049513 -389.45297 0 35000 -389.453 -389.453 0.69652769 0.6326748 0.73861243 0.71829585 -389.453 0 35100 -389.453 -389.453 -0.036318321 -0.040252149 -0.10399773 0.035294919 -389.453 0 35200 -389.453 -389.453 -0.00069706761 -0.00084494247 -0.0007167037 -0.00052955666 -389.453 0 35222 -389.453 -389.453 -3.365101e-06 1.6263191e-05 -8.4853865e-06 -1.7873107e-05 -389.453 0 Loop time of 0.171164 on 1 procs for 275 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 = -389.452966539 -389.453003266 -389.453003266 Force two-norm initial, final = 0.120382 8.17959e-08 Force max component initial, final = 0.110565 2.15947e-08 Final line search alpha, max atom move = 1 2.15947e-08 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14478 | 0.14478 | 0.14478 | 0.0 | 84.59 Neigh | 0.0021148 | 0.0021148 | 0.0021148 | 0.0 | 1.24 Comm | 0.0056319 | 0.0056319 | 0.0056319 | 0.0 | 3.29 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.03 Modify | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.13 Other | | 0.01836 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 35222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35222 -389.45381 -389.45381 -43.819295 -86.747113 -7.5091355 -37.201635 -389.45381 0 35300 -389.45384 -389.45384 -0.29933298 -0.42882407 -0.1479985 -0.32117637 -389.45384 0 35400 -389.45384 -389.45384 0.036907987 0.017467129 0.099533187 -0.0062763538 -389.45384 0 35500 -389.45384 -389.45384 -0.025636699 -0.06878209 0.015317555 -0.02344556 -389.45384 0 35600 -389.45384 -389.45384 -0.00043922848 0.0042167718 0.00052189837 -0.0060563556 -389.45384 0 35700 -389.45384 -389.45384 -6.8609143e-05 -6.8905626e-05 -6.5948225e-05 -7.0973577e-05 -389.45384 0 35736 -389.45384 -389.45384 -6.941151e-07 -1.5086808e-05 -8.1362434e-06 2.1140706e-05 -389.45384 0 Loop time of 0.312614 on 1 procs for 514 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 = -389.453805348 -389.453840188 -389.453840188 Force two-norm initial, final = 0.115128 3.42043e-08 Force max component initial, final = 0.104808 2.55409e-08 Final line search alpha, max atom move = 1 2.55409e-08 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26667 | 0.26667 | 0.26667 | 0.0 | 85.30 Neigh | 0.0018363 | 0.0018363 | 0.0018363 | 0.0 | 0.59 Comm | 0.010251 | 0.010251 | 0.010251 | 0.0 | 3.28 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.14 Other | | 0.03334 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 35736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35736 -389.45487 -389.45487 -41.829407 -81.464199 -7.1024657 -36.921558 -389.45487 0 35800 -389.45491 -389.45491 4.2207745 4.1902481 5.1418938 3.3301815 -389.45491 0 35900 -389.45491 -389.45491 -0.088718788 -0.097186872 -0.065109281 -0.10386021 -389.45491 0 36000 -389.45491 -389.45491 -0.0081509027 -0.0080874473 -0.0086580537 -0.0077072071 -389.45491 0 36059 -389.45491 -389.45491 -0.00042933532 0.00035044207 0.00034336333 -0.0019818114 -389.45491 0 Loop time of 0.183228 on 1 procs for 323 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 = -389.454874769 -389.454907293 -389.454907293 Force two-norm initial, final = 0.109124 3.37917e-06 Force max component initial, final = 0.0984185 2.39415e-06 Final line search alpha, max atom move = 1 2.39415e-06 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15684 | 0.15684 | 0.15684 | 0.0 | 85.60 Neigh | 0.0012479 | 0.0012479 | 0.0012479 | 0.0 | 0.68 Comm | 0.0059481 | 0.0059481 | 0.0059481 | 0.0 | 3.25 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.02 Modify | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.15 Other | | 0.01888 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 36059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36059 -389.45614 -389.45614 -39.60998 -75.926818 -6.6344969 -36.268624 -389.45614 0 36100 -389.45617 -389.45617 1.3830451 1.0911301 1.698245 1.3597603 -389.45617 0 36200 -389.45617 -389.45617 0.00064497142 0.0020520643 0.0026285692 -0.0027457192 -389.45617 0 36300 -389.45617 -389.45617 -0.00070977585 0.00038660741 -0.00056005979 -0.0019558752 -389.45617 0 36370 -389.45617 -389.45617 -0.0021816235 -0.0012365018 -0.0034691233 -0.0018392455 -389.45617 0 Loop time of 0.187402 on 1 procs for 311 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 = -389.456143348 -389.456173328 -389.456173328 Force two-norm initial, final = 0.102689 5.23987e-06 Force max component initial, final = 0.0917227 4.1904e-06 Final line search alpha, max atom move = 1 4.1904e-06 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16054 | 0.16054 | 0.16054 | 0.0 | 85.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059927 | 0.0059927 | 0.0059927 | 0.0 | 3.20 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.04 Modify | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.16 Other | | 0.0205 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 36370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36370 -389.45758 -389.45758 -37.260558 -70.337699 -6.1293426 -35.314634 -389.45758 0 36400 -389.4576 -389.4576 -0.69347961 -0.55728091 -0.99092685 -0.53223107 -389.4576 0 36500 -389.45761 -389.45761 -1.0358575 -1.929044 -1.2473928 0.068864222 -389.45761 0 36600 -389.45761 -389.45761 -0.6023802 -0.99892142 -0.83245069 0.024231502 -389.45761 0 36700 -389.45761 -389.45761 -0.139318 -0.099345109 -0.27316095 -0.045447931 -389.45761 0 36800 -389.45761 -389.45761 0.0002776626 -0.002639871 0.00023324519 0.0032396136 -389.45761 0 36831 -389.45761 -389.45761 0.0067682064 0.0086365279 -0.0033085759 0.014976667 -389.45761 0 Loop time of 0.262437 on 1 procs for 461 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 = -389.457578906 -389.457606251 -389.457606251 Force two-norm initial, final = 0.096077 2.12962e-05 Force max component initial, final = 0.0849656 1.80906e-05 Final line search alpha, max atom move = 1 1.80906e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22609 | 0.22609 | 0.22609 | 0.0 | 86.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084126 | 0.0084126 | 0.0084126 | 0.0 | 3.21 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.03 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.14 Other | | 0.02749 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 36831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36831 -389.45915 -389.45915 -34.836926 -64.821354 -5.592508 -34.096916 -389.45915 0 36900 -389.45917 -389.45917 0.24642292 0.01314693 0.37398395 0.35213786 -389.45917 0 37000 -389.45917 -389.45917 0.065874722 0.096478824 0.068931232 0.032214111 -389.45917 0 37100 -389.45917 -389.45917 0.037040981 0.04488083 -0.014603877 0.080845991 -389.45917 0 37135 -389.45917 -389.45917 -0.017493618 -0.016902505 -0.022452828 -0.013125522 -389.45917 0 Loop time of 0.166394 on 1 procs for 304 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 = -389.459149511 -389.459174226 -389.459174226 Force two-norm initial, final = 0.089431 5.1085e-05 Force max component initial, final = 0.0782976 2.71182e-05 Final line search alpha, max atom move = 1 2.71182e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14211 | 0.14211 | 0.14211 | 0.0 | 85.41 Neigh | 0.0018661 | 0.0018661 | 0.0018661 | 0.0 | 1.12 Comm | 0.0054123 | 0.0054123 | 0.0054123 | 0.0 | 3.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.13 Other | | 0.01674 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 37135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37135 -389.46082 -389.46082 -32.427359 -59.515993 -5.0561156 -32.709969 -389.46082 0 37200 -389.46085 -389.46085 1.4024828 1.4825259 0.59884192 2.1260805 -389.46085 0 37300 -389.46085 -389.46085 0.3095304 0.31151725 -0.10388073 0.72095468 -389.46085 0 37400 -389.46085 -389.46085 0.31187471 0.2818867 0.87588966 -0.22215221 -389.46085 0 37500 -389.46085 -389.46085 0.075122117 0.044457387 0.082732053 0.098176909 -389.46085 0 37600 -389.46085 -389.46085 -5.489381e-05 9.3087812e-05 2.6677314e-05 -0.00028444656 -389.46085 0 37647 -389.46085 -389.46085 6.0297473e-05 4.6854044e-05 7.4042296e-05 5.9996081e-05 -389.46085 0 Loop time of 0.298009 on 1 procs for 512 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 = -389.460824041 -389.46084627 -389.46084627 Force two-norm initial, final = 0.0829441 1.33939e-07 Force max component initial, final = 0.0718854 8.94232e-08 Final line search alpha, max atom move = 1 8.94232e-08 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25539 | 0.25539 | 0.25539 | 0.0 | 85.70 Neigh | 0.0012412 | 0.0012412 | 0.0012412 | 0.0 | 0.42 Comm | 0.0096102 | 0.0096102 | 0.0096102 | 0.0 | 3.22 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.03 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.14 Other | | 0.03127 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 37647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37647 -389.46257 -389.46257 -30.000713 -54.403537 -4.4684278 -31.130176 -389.46257 0 37700 -389.46259 -389.46259 -0.20662395 -0.2941712 -0.043854447 -0.2818462 -389.46259 0 37800 -389.46259 -389.46259 0.002929533 -3.3633603e-05 0.0067956258 0.0020266069 -389.46259 0 37900 -389.46259 -389.46259 0.0054534842 0.0064711569 0.0047778279 0.0051114679 -389.46259 0 38000 -389.46259 -389.46259 6.4568627e-05 -0.0018438387 -0.00096736101 0.0030049056 -389.46259 0 38100 -389.46259 -389.46259 -7.0112749e-08 -1.0309218e-06 -1.9433154e-06 2.763899e-06 -389.46259 0 38163 -389.46259 -389.46259 7.6924357e-10 2.4564116e-10 -5.043245e-10 2.566414e-09 -389.46259 0 Loop time of 0.28077 on 1 procs for 516 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 = -389.462572938 -389.462592649 -389.462592649 Force two-norm initial, final = 0.0765688 1.08968e-11 Force max component initial, final = 0.0657072 3.09957e-12 Final line search alpha, max atom move = 1 3.09957e-12 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24164 | 0.24164 | 0.24164 | 0.0 | 86.06 Neigh | 0.0012348 | 0.0012348 | 0.0012348 | 0.0 | 0.44 Comm | 0.0090616 | 0.0090616 | 0.0090616 | 0.0 | 3.23 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.15 Other | | 0.02834 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 38163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38163 -389.46437 -389.46437 -27.646922 -49.581738 -3.8993388 -29.459689 -389.46437 0 38200 -389.46438 -389.46438 -0.14307622 -0.34434012 0.15540188 -0.24029041 -389.46438 0 38300 -389.46439 -389.46439 0.00069399469 0.014572697 -0.0012647737 -0.01122594 -389.46439 0 38375 -389.46439 -389.46439 -0.00043427525 -0.00041254106 -0.00048465557 -0.00040562912 -389.46439 0 Loop time of 0.117979 on 1 procs for 212 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 = -389.464367711 -389.464385114 -389.464385114 Force two-norm initial, final = 0.0704653 1.0068e-06 Force max component initial, final = 0.0598808 5.85285e-07 Final line search alpha, max atom move = 1 5.85285e-07 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10127 | 0.10127 | 0.10127 | 0.0 | 85.84 Neigh | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.53 Comm | 0.0037808 | 0.0037808 | 0.0037808 | 0.0 | 3.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.02 Modify | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.13 Other | | 0.01213 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 38375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38375 -389.46618 -389.46618 -25.370401 -45.052866 -3.3312775 -27.727059 -389.46618 0 38400 -389.4662 -389.4662 -0.080445781 1.2666816 -1.5738913 0.06587239 -389.4662 0 38500 -389.4662 -389.4662 -0.0058339772 -0.0059208577 -0.0029888782 -0.0085921957 -389.4662 0 38600 -389.4662 -389.4662 -0.00016662952 -0.00019752532 -0.00018399956 -0.00011836367 -389.4662 0 38602 -389.4662 -389.4662 0.00012524943 0.0012369802 -0.00028177692 -0.00057945505 -389.4662 0 Loop time of 0.125739 on 1 procs for 227 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 = -389.46618175 -389.466197003 -389.466197003 Force two-norm initial, final = 0.0646444 1.73006e-06 Force max component initial, final = 0.0544089 1.49388e-06 Final line search alpha, max atom move = 1 1.49388e-06 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10786 | 0.10786 | 0.10786 | 0.0 | 85.78 Neigh | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.51 Comm | 0.004091 | 0.004091 | 0.004091 | 0.0 | 3.25 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.03 Modify | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.14 Other | | 0.01293 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 38602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38602 -389.46799 -389.46799 -23.181297 -40.817962 -2.765237 -25.960692 -389.46799 0 38700 -389.468 -389.468 -0.075650356 -0.038804627 -0.17371927 -0.014427172 -389.468 0 38800 -389.468 -389.468 -0.035114323 -0.10333571 -0.088646298 0.086639039 -389.468 0 38900 -389.468 -389.468 -0.0073098799 -0.011416029 -0.0071948492 -0.0033187616 -389.468 0 39000 -389.468 -389.468 -0.0023816612 0.010363727 -0.028292775 0.010784064 -389.468 0 39100 -389.468 -389.468 -0.00011133087 -0.00013984686 -2.305752e-05 -0.00017108824 -389.468 0 39200 -389.468 -389.468 2.245893e-08 -2.3423327e-06 1.1241566e-06 1.2855528e-06 -389.468 0 39277 -389.468 -389.468 8.3138112e-07 7.9748631e-07 7.7538655e-07 9.2127049e-07 -389.468 0 Loop time of 0.374455 on 1 procs for 675 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 = -389.467989987 -389.468003253 -389.468003253 Force two-norm initial, final = 0.0591186 1.74473e-09 Force max component initial, final = 0.0492927 1.11253e-09 Final line search alpha, max atom move = 1 1.11253e-09 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32258 | 0.32258 | 0.32258 | 0.0 | 86.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012125 | 0.012125 | 0.012125 | 0.0 | 3.24 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.13 Other | | 0.0392 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 39277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39277 -389.46977 -389.46977 -21.086163 -36.877673 -2.2022853 -24.178532 -389.46977 0 39300 -389.46978 -389.46978 -1.1480312 -1.0292588 -1.350639 -1.0641959 -389.46978 0 39400 -389.46978 -389.46978 0.31446894 0.34738519 0.29314236 0.30287927 -389.46978 0 39500 -389.46978 -389.46978 0.00010461401 0.00031541341 -0.00021132742 0.00020975605 -389.46978 0 39600 -389.46978 -389.46978 1.8109719e-06 1.3638903e-05 -1.7704057e-05 9.4980702e-06 -389.46978 0 39700 -389.46978 -389.46978 7.5065887e-10 3.3218451e-09 1.4934855e-09 -2.5633541e-09 -389.46978 0 39800 -389.46978 -389.46978 -3.0507095e-09 -2.6404708e-09 -1.6733331e-09 -4.8383245e-09 -389.46978 0 39848 -389.46978 -389.46978 -1.5282482e-09 1.5960756e-09 -1.2445215e-09 -4.9362988e-09 -389.46978 0 Loop time of 0.310166 on 1 procs for 571 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 = -389.469768938 -389.469780375 -389.469780375 Force two-norm initial, final = 0.0538948 7.04824e-12 Force max component initial, final = 0.0445327 5.96089e-12 Final line search alpha, max atom move = 1 5.96089e-12 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26775 | 0.26775 | 0.26775 | 0.0 | 86.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010005 | 0.010005 | 0.010005 | 0.0 | 3.23 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.14 Other | | 0.0319 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 39848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39848 -389.4715 -389.4715 -19.083008 -33.216649 -1.6423859 -22.389989 -389.4715 0 39900 -389.47151 -389.47151 1.6183766 1.5262044 1.929393 1.3995324 -389.47151 0 40000 -389.47151 -389.47151 -0.00022670003 0.0006817907 0.0012659307 -0.0026278215 -389.47151 0 40057 -389.47151 -389.47151 -0.0021088732 -0.0019695889 -0.0026943139 -0.001662717 -389.47151 0 Loop time of 0.114074 on 1 procs for 209 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 = -389.471496636 -389.471506396 -389.471506396 Force two-norm initial, final = 0.048959 4.51091e-06 Force max component initial, final = 0.0401105 3.25333e-06 Final line search alpha, max atom move = 1 3.25333e-06 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098468 | 0.098468 | 0.098468 | 0.0 | 86.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036476 | 0.0036476 | 0.0036476 | 0.0 | 3.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.03 Modify | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.13 Other | | 0.01178 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 40057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40057 -389.47315 -389.47315 -17.166622 -29.819661 -1.0861437 -20.594063 -389.47315 0 40100 -389.47316 -389.47316 -0.2550935 -0.28137894 -0.22772219 -0.25617938 -389.47316 0 40200 -389.47316 -389.47316 -0.033145103 -0.079999556 -0.097051609 0.077615856 -389.47316 0 40300 -389.47316 -389.47316 0.0019774589 0.013203143 -0.023080345 0.015809579 -389.47316 0 40400 -389.47316 -389.47316 -0.016143296 -0.015006303 -0.013593341 -0.019830245 -389.47316 0 40500 -389.47316 -389.47316 8.0904277e-07 2.738427e-06 4.8083012e-06 -5.1195999e-06 -389.47316 0 40570 -389.47316 -389.47316 -1.1052793e-06 -2.5386165e-06 -5.7112334e-07 -2.0609794e-07 -389.47316 0 Loop time of 0.290084 on 1 procs for 513 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 = -389.473152577 -389.473160805 -389.473160805 Force two-norm initial, final = 0.0442916 3.16034e-09 Force max component initial, final = 0.0360075 3.06541e-09 Final line search alpha, max atom move = 1 3.06541e-09 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24994 | 0.24994 | 0.24994 | 0.0 | 86.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094225 | 0.0094225 | 0.0094225 | 0.0 | 3.25 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.15 Other | | 0.03021 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 40570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40570 -389.47472 -389.47472 -15.3216 -26.663083 -0.52273267 -18.778984 -389.47472 0 40600 -389.47472 -389.47472 -0.63858376 1.2906774 -0.95805871 -2.24837 -389.47472 0 40700 -389.47472 -389.47472 0.021493478 0.02235238 0.025476992 0.016651063 -389.47472 0 40714 -389.47472 -389.47472 -0.026650368 -0.028887166 -0.03047035 -0.020593588 -389.47472 0 Loop time of 0.0795321 on 1 procs for 144 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 = -389.474717658 -389.474724485 -389.474724485 Force two-norm initial, final = 0.039858 6.35474e-05 Force max component initial, final = 0.032195 3.67907e-05 Final line search alpha, max atom move = 1 3.67907e-05 Iterations, force evaluations = 144 288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068662 | 0.068662 | 0.068662 | 0.0 | 86.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025849 | 0.0025849 | 0.0025849 | 0.0 | 3.25 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.03 Modify | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.14 Other | | 0.008152 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14583 ave 14583 max 14583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14583 Ave neighs/atom = 125.716 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 : 40714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40714 -389.47617 -389.47617 -13.571996 -23.760472 0.010870043 -16.966384 -389.47617 0 40800 -389.47618 -389.47618 0.78162055 0.90526646 0.46299677 0.97659842 -389.47618 0 40900 -389.47618 -389.47618 -0.035590988 0.021415282 0.0095896677 -0.13777791 -389.47618 0 41000 -389.47618 -389.47618 -0.014243651 -0.14710557 -0.020135014 0.12450964 -389.47618 0 41100 -389.47618 -389.47618 -0.0066440383 0.033195388 -0.019103945 -0.034023558 -389.47618 0 41101 -389.47618 -389.47618 0.02103829 0.027538446 0.018554683 0.017021741 -389.47618 0 Loop time of 0.215519 on 1 procs for 387 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 = -389.476174127 -389.47617966 -389.47617966 Force two-norm initial, final = 0.0356834 4.55185e-05 Force max component initial, final = 0.0286895 3.32514e-05 Final line search alpha, max atom move = 1 3.32514e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18561 | 0.18561 | 0.18561 | 0.0 | 86.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069649 | 0.0069649 | 0.0069649 | 0.0 | 3.23 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.03 Modify | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.15 Other | | 0.02257 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14583 ave 14583 max 14583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14583 Ave neighs/atom = 125.716 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 : 41101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41101 -389.47751 -389.47751 -11.805231 -20.977211 0.63060417 -15.069088 -389.47751 0 41200 -389.47751 -389.47751 -0.0047492112 0.0042630583 -0.025819705 0.0073090128 -389.47751 0 41242 -389.47751 -389.47751 -0.015054503 0.014235994 -0.032770207 -0.026629295 -389.47751 0 Loop time of 0.077055 on 1 procs for 141 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 = -389.477505427 -389.477509839 -389.477509839 Force two-norm initial, final = 0.0315831 5.57477e-05 Force max component initial, final = 0.0253284 3.95662e-05 Final line search alpha, max atom move = 1 3.95662e-05 Iterations, force evaluations = 141 282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066509 | 0.066509 | 0.066509 | 0.0 | 86.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025208 | 0.0025208 | 0.0025208 | 0.0 | 3.27 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.02 Modify | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.12 Other | | 0.007918 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14583 ave 14583 max 14583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14583 Ave neighs/atom = 125.716 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 : 41242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41242 -389.4787 -389.4787 -10.170238 -18.44773 1.1589914 -13.221976 -389.4787 0 41300 -389.4787 -389.4787 -0.12900598 -0.15677203 -0.084889293 -0.14535661 -389.4787 0 41400 -389.4787 -389.4787 -0.11008606 -0.30516631 0.11881482 -0.14390669 -389.4787 0 41500 -389.4787 -389.4787 -0.089614306 0.015682157 -0.2868624 0.0023373224 -389.4787 0 41600 -389.4787 -389.4787 0.010445242 0.03940993 -0.15711979 0.14904558 -389.4787 0 41619 -389.4787 -389.4787 0.0019375812 0.0010533168 0.0017592025 0.0030002244 -389.4787 0 Loop time of 0.209533 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 = -389.47869638 -389.47869977 -389.47869977 Force two-norm initial, final = 0.0277767 8.60584e-06 Force max component initial, final = 0.0222738 3.62246e-06 Final line search alpha, max atom move = 1 3.62246e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18051 | 0.18051 | 0.18051 | 0.0 | 86.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068712 | 0.0068712 | 0.0068712 | 0.0 | 3.28 Output | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.02 Modify | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.14 Other | | 0.02181 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14583 ave 14583 max 14583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14583 Ave neighs/atom = 125.716 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 : 41619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41619 -389.47973 -389.47973 -8.5214609 -16.083744 1.7846457 -11.265285 -389.47973 0 41700 -389.47974 -389.47974 -0.13726999 0.13144565 0.43726963 -0.98052524 -389.47974 0 41800 -389.47974 -389.47974 -0.037879466 0.0044395206 -0.17692313 0.058845214 -389.47974 0 41900 -389.47974 -389.47974 0.035064867 -0.0013923196 0.074421509 0.032165412 -389.47974 0 42000 -389.47974 -389.47974 0.0024701735 0.0022659917 0.0041509007 0.00099362804 -389.47974 0 42100 -389.47974 -389.47974 1.5311189e-05 1.5526367e-05 1.5688109e-05 1.4719091e-05 -389.47974 0 42169 -389.47974 -389.47974 -6.7424644e-07 -1.0838968e-06 -1.874215e-06 9.353725e-07 -389.47974 0 Loop time of 0.303134 on 1 procs for 550 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 = -389.479732917 -389.479735406 -389.479735406 Force two-norm initial, final = 0.0240911 2.93671e-09 Force max component initial, final = 0.0194193 2.26284e-09 Final line search alpha, max atom move = 1 2.26284e-09 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26127 | 0.26127 | 0.26127 | 0.0 | 86.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009845 | 0.009845 | 0.009845 | 0.0 | 3.25 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.14 Other | | 0.03155 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14583 ave 14583 max 14583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14583 Ave neighs/atom = 125.716 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 : 42169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42169 -389.4806 -389.4806 -6.9233707 -13.855601 2.3876248 -9.3021364 -389.4806 0 42200 -389.4806 -389.4806 -0.6437417 -0.31493364 -0.81523066 -0.80106079 -389.4806 0 42300 -389.4806 -389.4806 -0.0073972569 0.019961961 -0.011425549 -0.030728182 -389.4806 0 42400 -389.4806 -389.4806 -0.0090196114 -0.022054124 0.0012157278 -0.0062204381 -389.4806 0 42500 -389.4806 -389.4806 -0.00037533979 -0.00077903434 0.0001060439 -0.00045302892 -389.4806 0 42545 -389.4806 -389.4806 3.2363522e-05 5.8806785e-05 6.0074417e-05 -2.1790638e-05 -389.4806 0 Loop time of 0.217055 on 1 procs for 376 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 = -389.480602158 -389.480603874 -389.480603874 Force two-norm initial, final = 0.0205815 1.05502e-07 Force max component initial, final = 0.0167288 7.25303e-08 Final line search alpha, max atom move = 1 7.25303e-08 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18563 | 0.18563 | 0.18563 | 0.0 | 85.52 Neigh | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.30 Comm | 0.007287 | 0.007287 | 0.007287 | 0.0 | 3.36 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.03 Modify | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.14 Other | | 0.02311 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14583 ave 14583 max 14583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14583 Ave neighs/atom = 125.716 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 : 42545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42545 -389.48129 -389.48129 -5.3463911 -11.757297 3.0096425 -7.2915191 -389.48129 0 42600 -389.48129 -389.48129 1.0618107 1.0139543 0.81251047 1.3589674 -389.48129 0 42700 -389.48129 -389.48129 -0.07002543 -0.030159237 -0.11213819 -0.067778864 -389.48129 0 42800 -389.48129 -389.48129 0.0048414079 0.012267514 0.012831766 -0.010575057 -389.48129 0 42810 -389.48129 -389.48129 0.0064968344 -0.03878234 0.041758608 0.016514235 -389.48129 0 Loop time of 0.151714 on 1 procs for 265 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 = -389.481292379 -389.481293461 -389.481293461 Force two-norm initial, final = 0.0172606 7.32083e-05 Force max component initial, final = 0.0141952 5.04165e-05 Final line search alpha, max atom move = 1 5.04165e-05 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13005 | 0.13005 | 0.13005 | 0.0 | 85.72 Neigh | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.42 Comm | 0.0049942 | 0.0049942 | 0.0049942 | 0.0 | 3.29 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.04 Modify | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.13 Other | | 0.01577 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14583 ave 14583 max 14583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14583 Ave neighs/atom = 125.716 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 : 42810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42810 -389.48179 -389.48179 -3.7797603 -9.8125729 3.6918112 -5.2185191 -389.48179 0 42900 -389.48179 -389.48179 -0.14170326 -0.38437634 0.050001596 -0.090735051 -389.48179 0 43000 -389.48179 -389.48179 -0.00584872 -0.031449885 0.0028927069 0.011011018 -389.48179 0 43100 -389.48179 -389.48179 0.015147855 0.011904048 0.011285764 0.022253752 -389.48179 0 43200 -389.48179 -389.48179 -3.6838511e-05 4.6187907e-05 -0.00018851356 3.181012e-05 -389.48179 0 43240 -389.48179 -389.48179 -2.3521285e-07 -4.8143249e-05 5.7792165e-05 -1.0354555e-05 -389.48179 0 Loop time of 0.24494 on 1 procs for 430 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 = -389.481793013 -389.481793604 -389.481793604 Force two-norm initial, final = 0.0142432 9.22284e-08 Force max component initial, final = 0.0118472 6.9774e-08 Final line search alpha, max atom move = 1 6.9774e-08 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21048 | 0.21048 | 0.21048 | 0.0 | 85.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080523 | 0.0080523 | 0.0080523 | 0.0 | 3.29 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.14 Other | | 0.026 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14599 ave 14599 max 14599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14599 Ave neighs/atom = 125.853 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 : 43240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43240 -389.48209 -389.48209 -2.235945 -7.8901458 4.3122494 -3.1299385 -389.48209 0 43300 -389.48209 -389.48209 -0.018332297 -0.026206948 -0.019732435 -0.0090575081 -389.48209 0 43391 -389.48209 -389.48209 -0.001217261 -0.0011952513 -0.0015143372 -0.00094219458 -389.48209 0 Loop time of 0.0978551 on 1 procs for 151 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.48209464 -389.482094894 -389.482094894 Force two-norm initial, final = 0.0115407 3.71784e-06 Force max component initial, final = 0.00952608 1.82829e-06 Final line search alpha, max atom move = 1 1.82829e-06 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083569 | 0.083569 | 0.083569 | 0.0 | 85.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033085 | 0.0033085 | 0.0033085 | 0.0 | 3.38 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.01 Modify | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.15 Other | | 0.01082 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14599 ave 14599 max 14599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14599 Ave neighs/atom = 125.853 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 : 43391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43391 -389.48219 -389.48219 -0.6903698 -6.0927555 4.9970064 -0.97536028 -389.48219 0 43400 -389.48219 -389.48219 -0.11473297 -0.11377646 -0.17907256 -0.051349876 -389.48219 0 43500 -389.48219 -389.48219 -5.2262568e-05 0.0016664173 -0.00050371413 -0.0013194909 -389.48219 0 43600 -389.48219 -389.48219 -4.1027302e-07 1.5249098e-05 -7.1199914e-06 -9.3599257e-06 -389.48219 0 43694 -389.48219 -389.48219 -6.4949181e-09 1.825918e-08 -2.7843667e-08 -9.9002667e-09 -389.48219 0 Loop time of 0.173392 on 1 procs for 303 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 = -389.482189003 -389.482189082 -389.482189082 Force two-norm initial, final = 0.00959153 4.97357e-11 Force max component initial, final = 0.007356 3.36163e-11 Final line search alpha, max atom move = 1 3.36163e-11 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14922 | 0.14922 | 0.14922 | 0.0 | 86.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056412 | 0.0056412 | 0.0056412 | 0.0 | 3.25 Output | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.02 Modify | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.13 Other | | 0.01826 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14600 ave 14600 max 14600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14600 Ave neighs/atom = 125.862 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 : 43694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43694 -389.48202 -389.48202 0.85253323 0.22956394 0.82496556 1.5030702 -389.48202 0 43700 -389.48202 -389.48202 0.14596894 0.15054773 0.150391 0.1369681 -389.48202 0 43800 -389.48202 -389.48202 0.00024512234 0.00015392895 0.00029268086 0.00028875721 -389.48202 0 43900 -389.48202 -389.48202 1.3392108e-06 3.2794841e-06 2.4495992e-07 4.9318837e-07 -389.48202 0 43956 -389.48202 -389.48202 1.0688532e-08 1.3013807e-08 9.5530271e-09 9.4987613e-09 -389.48202 0 Loop time of 0.149177 on 1 procs for 262 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.482018389 -389.482018423 -389.482018423 Force two-norm initial, final = 0.00214237 1.37505e-10 Force max component initial, final = 0.00181471 3.12454e-11 Final line search alpha, max atom move = 1 3.12454e-11 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12851 | 0.12851 | 0.12851 | 0.0 | 86.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048523 | 0.0048523 | 0.0048523 | 0.0 | 3.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.15 Other | | 0.01556 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43956 -389.48152 -389.48152 2.5414754 1.6980748 1.4868819 4.4394694 -389.48152 0 44000 -389.48152 -389.48152 0.11147066 0.12588608 0.088255277 0.12027062 -389.48152 0 44023 -389.48152 -389.48152 0.0014492911 -0.0011036029 0.0030077324 0.0024437439 -389.48152 0 Loop time of 0.037086 on 1 procs for 67 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 = -389.481516415 -389.481516712 -389.481516712 Force two-norm initial, final = 0.00617574 1.01443e-05 Force max component initial, final = 0.00535993 3.63136e-06 Final line search alpha, max atom move = 1 3.63136e-06 Iterations, force evaluations = 67 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032012 | 0.032012 | 0.032012 | 0.0 | 86.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012233 | 0.0012233 | 0.0012233 | 0.0 | 3.30 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.04 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.11 Other | | 0.003795 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44023 -389.48069 -389.48069 4.2188133 3.2418596 2.120631 7.2939493 -389.48069 0 44100 -389.4807 -389.4807 -0.00010475868 0.015378223 -0.032771459 0.01707896 -389.4807 0 44200 -389.4807 -389.4807 -0.00010978905 -0.00031521736 -0.00016667946 0.00015252966 -389.4807 0 44263 -389.4807 -389.4807 -2.3372388e-06 1.3087871e-05 -2.9619565e-05 9.5199775e-06 -389.4807 0 Loop time of 0.131866 on 1 procs for 240 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.480694479 -389.480695285 -389.480695285 Force two-norm initial, final = 0.0102357 4.09651e-08 Force max component initial, final = 0.00880627 3.57611e-08 Final line search alpha, max atom move = 1 3.57611e-08 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11339 | 0.11339 | 0.11339 | 0.0 | 85.99 Neigh | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.48 Comm | 0.004339 | 0.004339 | 0.004339 | 0.0 | 3.29 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.03 Modify | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.13 Other | | 0.0133 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14570 ave 14570 max 14570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14570 Ave neighs/atom = 125.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44263 -389.47957 -389.47957 5.8832393 4.8753311 2.7179782 10.056409 -389.47957 0 44300 -389.47957 -389.47957 0.65647755 0.61669975 0.42180273 0.93093018 -389.47957 0 44400 -389.47957 -389.47957 -0.16531501 -0.21522988 -0.12662407 -0.15409107 -389.47957 0 44500 -389.47957 -389.47957 -0.029532801 -0.027463535 0.0037529545 -0.064887824 -389.47957 0 44600 -389.47957 -389.47957 0.014100431 0.039051745 0.01280094 -0.0095513905 -389.47957 0 44677 -389.47957 -389.47957 0.00092097912 0.0002131662 0.0011947018 0.0013550693 -389.47957 0 Loop time of 0.237721 on 1 procs for 414 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 = -389.479565257 -389.47956678 -389.47956678 Force two-norm initial, final = 0.0142465 2.19902e-06 Force max component initial, final = 0.0121416 1.63603e-06 Final line search alpha, max atom move = 1 1.63603e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20392 | 0.20392 | 0.20392 | 0.0 | 85.78 Neigh | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.26 Comm | 0.0077834 | 0.0077834 | 0.0077834 | 0.0 | 3.27 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.14 Other | | 0.02501 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14555 ave 14555 max 14555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14555 Ave neighs/atom = 125.474 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 : 44677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44677 -389.47814 -389.47814 7.5458654 6.6072657 3.2924382 12.737892 -389.47814 0 44700 -389.47814 -389.47814 -0.31657035 -1.6894639 -0.69401355 1.4337664 -389.47814 0 44800 -389.47815 -389.47815 0.028294966 0.030496124 0.021670167 0.032718607 -389.47815 0 44900 -389.47815 -389.47815 0.027867504 0.037143915 0.020324833 0.026133763 -389.47815 0 45000 -389.47815 -389.47815 0.0043330606 0.01440382 -0.0016167361 0.00021209771 -389.47815 0 45048 -389.47815 -389.47815 0.00024141803 0.00015520839 0.00035942346 0.00020962223 -389.47815 0 Loop time of 0.205064 on 1 procs for 371 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 = -389.478142638 -389.478145078 -389.478145078 Force two-norm initial, final = 0.0182248 9.6982e-07 Force max component initial, final = 0.0153792 4.33959e-07 Final line search alpha, max atom move = 1 4.33959e-07 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17585 | 0.17585 | 0.17585 | 0.0 | 85.75 Neigh | 0.001235 | 0.001235 | 0.001235 | 0.0 | 0.60 Comm | 0.0068035 | 0.0068035 | 0.0068035 | 0.0 | 3.32 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.03 Modify | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.14 Other | | 0.02083 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14539 ave 14539 max 14539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14539 Ave neighs/atom = 125.336 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45048 -389.47644 -389.47644 9.2081836 8.4517502 3.8396486 15.333152 -389.47644 0 45100 -389.47645 -389.47645 -1.1763533 -0.14397646 -1.5890549 -1.7960285 -389.47645 0 45200 -389.47645 -389.47645 -0.18852631 -0.29505887 0.32617794 -0.596698 -389.47645 0 45300 -389.47645 -389.47645 -0.017394164 -0.0013591429 -0.029339401 -0.021483947 -389.47645 0 45400 -389.47645 -389.47645 -0.00085377482 -0.0036669661 -0.0022848267 0.0033904683 -389.47645 0 45500 -389.47645 -389.47645 4.0037464e-07 -4.7678418e-07 6.2541831e-08 1.6153663e-06 -389.47645 0 45576 -389.47645 -389.47645 -1.200409e-08 -5.2457587e-08 9.626166e-08 -7.9816343e-08 -389.47645 0 Loop time of 0.303133 on 1 procs for 528 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 = -389.476441714 -389.476445247 -389.476445247 Force two-norm initial, final = 0.0221744 1.66307e-10 Force max component initial, final = 0.0185128 1.16226e-10 Final line search alpha, max atom move = 1 1.16226e-10 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2587 | 0.2587 | 0.2587 | 0.0 | 85.34 Neigh | 0.0025227 | 0.0025227 | 0.0025227 | 0.0 | 0.83 Comm | 0.010032 | 0.010032 | 0.010032 | 0.0 | 3.31 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.14 Other | | 0.03138 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14539 ave 14539 max 14539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14539 Ave neighs/atom = 125.336 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 : 45576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45576 -389.47448 -389.47448 10.877417 10.422235 4.3635635 17.846451 -389.47448 0 45600 -389.47448 -389.47448 1.3391952 -1.0253818 0.034353407 5.008614 -389.47448 0 45700 -389.47448 -389.47448 -0.24140483 -0.40725503 0.033479046 -0.35043851 -389.47448 0 45800 -389.47448 -389.47448 -0.017807939 -0.014088205 -0.0066992956 -0.032636317 -389.47448 0 45900 -389.47448 -389.47448 -0.022092278 -0.028889018 -0.0374288 4.0984702e-05 -389.47448 0 46000 -389.47448 -389.47448 -8.1042964e-06 1.3032697e-05 -0.00011746429 8.0118706e-05 -389.47448 0 46043 -389.47448 -389.47448 4.473712e-06 4.4483841e-06 4.5398699e-06 4.4328821e-06 -389.47448 0 Loop time of 0.279076 on 1 procs for 467 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 = -389.474478718 -389.474483497 -389.474483497 Force two-norm initial, final = 0.0261132 1.08055e-08 Force max component initial, final = 0.0215475 5.48149e-09 Final line search alpha, max atom move = 1 5.48149e-09 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2367 | 0.2367 | 0.2367 | 0.0 | 84.82 Neigh | 0.0034599 | 0.0034599 | 0.0034599 | 0.0 | 1.24 Comm | 0.0092623 | 0.0092623 | 0.0092623 | 0.0 | 3.32 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.03 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.13 Other | | 0.02921 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14539 ave 14539 max 14539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14539 Ave neighs/atom = 125.336 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 : 46043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46043 -389.47227 -389.47227 12.561868 12.534424 4.8678629 20.283318 -389.47227 0 46100 -389.47228 -389.47228 0.034952338 -0.08950569 0.089833959 0.10452875 -389.47228 0 46200 -389.47228 -389.47228 -3.9538203e-05 -0.00097217943 0.0009965994 -0.00014303458 -389.47228 0 46300 -389.47228 -389.47228 -1.8016075e-07 -3.2948177e-07 4.275734e-08 -2.5375784e-07 -389.47228 0 46323 -389.47228 -389.47228 1.7415047e-06 1.3323119e-06 2.0136462e-06 1.8785559e-06 -389.47228 0 Loop time of 0.164755 on 1 procs for 280 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 = -389.472270983 -389.472277149 -389.472277149 Force two-norm initial, final = 0.0300638 4.03022e-09 Force max component initial, final = 0.0244901 2.43135e-09 Final line search alpha, max atom move = 1 2.43135e-09 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13823 | 0.13823 | 0.13823 | 0.0 | 83.90 Neigh | 0.0038233 | 0.0038233 | 0.0038233 | 0.0 | 2.32 Comm | 0.0055559 | 0.0055559 | 0.0055559 | 0.0 | 3.37 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.03 Modify | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.15 Other | | 0.01685 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14539 ave 14539 max 14539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14539 Ave neighs/atom = 125.336 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 : 46323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46323 -389.46984 -389.46984 14.266861 14.803198 5.3533459 22.644038 -389.46984 0 46400 -389.46984 -389.46984 0.474001 0.6150406 0.21276592 0.59419649 -389.46984 0 46500 -389.46984 -389.46984 0.13145985 -0.12990217 0.26528385 0.25899787 -389.46984 0 46600 -389.46984 -389.46984 0.17394171 -0.10107892 0.31658451 0.30631953 -389.46984 0 46700 -389.46984 -389.46984 -0.12919254 -0.31928543 -0.25040333 0.18211115 -389.46984 0 46800 -389.46984 -389.46984 -0.000838011 -0.0021839589 -0.0018567353 0.0015266612 -389.46984 0 46820 -389.46984 -389.46984 -0.0010496624 -0.0012641711 -0.0013218228 -0.00056299334 -389.46984 0 Loop time of 0.279425 on 1 procs for 497 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 = -389.469836938 -389.469844615 -389.469844615 Force two-norm initial, final = 0.0340434 4.08206e-06 Force max component initial, final = 0.027341 1.59605e-06 Final line search alpha, max atom move = 1 1.59605e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23746 | 0.23746 | 0.23746 | 0.0 | 84.98 Neigh | 0.0037713 | 0.0037713 | 0.0037713 | 0.0 | 1.35 Comm | 0.0092447 | 0.0092447 | 0.0092447 | 0.0 | 3.31 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.13 Other | | 0.02848 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14539 ave 14539 max 14539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14539 Ave neighs/atom = 125.336 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 : 46820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46820 -389.4672 -389.4672 16.000961 17.24465 5.8222351 24.935999 -389.4672 0 46900 -389.46721 -389.46721 0.60095682 0.53643572 0.84066418 0.42577058 -389.46721 0 47000 -389.46721 -389.46721 0.096263624 0.31200492 -0.12806522 0.10485117 -389.46721 0 47100 -389.46721 -389.46721 0.11110007 0.085024037 0.20654529 0.04173089 -389.46721 0 47200 -389.46721 -389.46721 -0.055361998 0.10814306 -0.10602665 -0.1682024 -389.46721 0 47300 -389.46721 -389.46721 -0.00027432079 -0.00021786291 -0.0004977569 -0.00010734255 -389.46721 0 47345 -389.46721 -389.46721 2.574606e-05 3.2228492e-05 -1.563949e-06 4.6573637e-05 -389.46721 0 Loop time of 0.317449 on 1 procs for 525 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 = -389.46719609 -389.467205394 -389.467205394 Force two-norm initial, final = 0.0380791 7.99521e-08 Force max component initial, final = 0.0301089 5.62352e-08 Final line search alpha, max atom move = 1 5.62352e-08 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26868 | 0.26868 | 0.26868 | 0.0 | 84.64 Neigh | 0.0043902 | 0.0043902 | 0.0043902 | 0.0 | 1.38 Comm | 0.010705 | 0.010705 | 0.010705 | 0.0 | 3.37 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.14 Other | | 0.03317 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14523 ave 14523 max 14523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14523 Ave neighs/atom = 125.198 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 : 47345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47345 -389.46437 -389.46437 17.775071 19.880533 6.2804308 27.164249 -389.46437 0 47400 -389.46438 -389.46438 -3.2882622 -2.1984765 -5.3457641 -2.320546 -389.46438 0 47500 -389.46438 -389.46438 -0.073776822 -0.074255457 -0.13576969 -0.011305318 -389.46438 0 47600 -389.46438 -389.46438 -0.027462028 -0.022638689 -0.049990553 -0.0097568398 -389.46438 0 47700 -389.46438 -389.46438 0.016523084 0.015488793 0.022661597 0.011418861 -389.46438 0 47800 -389.46438 -389.46438 5.2001448e-06 4.6755115e-06 8.3693811e-06 2.5555418e-06 -389.46438 0 47882 -389.46438 -389.46438 -5.2041535e-09 -1.6250778e-09 -1.7897945e-10 -1.3808403e-08 -389.46438 0 Loop time of 0.355955 on 1 procs for 537 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.464369034 -389.464380074 -389.464380074 Force two-norm initial, final = 0.0422012 3.74383e-11 Force max component initial, final = 0.0328002 1.66733e-11 Final line search alpha, max atom move = 1 1.66733e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29983 | 0.29983 | 0.29983 | 0.0 | 84.23 Neigh | 0.0042732 | 0.0042732 | 0.0042732 | 0.0 | 1.20 Comm | 0.012067 | 0.012067 | 0.012067 | 0.0 | 3.39 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.15 Other | | 0.03918 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14523 ave 14523 max 14523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14523 Ave neighs/atom = 125.198 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 : 47882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47882 -389.46138 -389.46138 19.596595 22.725463 6.7277818 29.336541 -389.46138 0 47900 -389.46139 -389.46139 0.070737261 -0.93470721 1.3364696 -0.18955064 -389.46139 0 48000 -389.46139 -389.46139 0.20890391 0.38753398 -0.10702759 0.34620532 -389.46139 0 48100 -389.46139 -389.46139 0.13834959 0.088064076 0.29332226 0.033662433 -389.46139 0 48146 -389.46139 -389.46139 0.010297436 0.016393139 -0.0027344748 0.017233644 -389.46139 0 Loop time of 0.172707 on 1 procs for 264 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 = -389.461377481 -389.461390363 -389.461390363 Force two-norm initial, final = 0.0464384 3.64018e-05 Force max component initial, final = 0.0354241 2.08097e-05 Final line search alpha, max atom move = 1 2.08097e-05 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14485 | 0.14485 | 0.14485 | 0.0 | 83.87 Neigh | 0.0031116 | 0.0031116 | 0.0031116 | 0.0 | 1.80 Comm | 0.0058784 | 0.0058784 | 0.0058784 | 0.0 | 3.40 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.03 Modify | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.14 Other | | 0.01857 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14523 ave 14523 max 14523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14523 Ave neighs/atom = 125.198 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 : 48146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48146 -389.45824 -389.45824 21.485698 25.817635 7.1645966 31.474863 -389.45824 0 48200 -389.45826 -389.45826 3.7579681 3.4818183 4.5820863 3.2099996 -389.45826 0 48300 -389.45826 -389.45826 -0.0094839924 -0.082094825 -0.15158137 0.20522421 -389.45826 0 48400 -389.45826 -389.45826 -0.033571048 -0.049034408 0.047944169 -0.099622904 -389.45826 0 48500 -389.45826 -389.45826 -0.10743915 -0.087224592 -0.11314533 -0.12194754 -389.45826 0 48565 -389.45826 -389.45826 0.00080041913 0.0005340991 0.0008900807 0.0009770776 -389.45826 0 Loop time of 0.274604 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 = -389.458244269 -389.458259114 -389.458259114 Force two-norm initial, final = 0.0508489 1.96332e-06 Force max component initial, final = 0.0380071 1.17986e-06 Final line search alpha, max atom move = 1 1.17986e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23172 | 0.23172 | 0.23172 | 0.0 | 84.38 Neigh | 0.0031812 | 0.0031812 | 0.0031812 | 0.0 | 1.16 Comm | 0.0092881 | 0.0092881 | 0.0092881 | 0.0 | 3.38 Output | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.02 Modify | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.15 Other | | 0.02993 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14523 ave 14523 max 14523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14523 Ave neighs/atom = 125.198 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 : 48565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48565 -389.45499 -389.45499 23.421551 29.127201 7.6027788 33.534672 -389.45499 0 48600 -389.45501 -389.45501 0.59252843 -0.64106125 1.2644897 1.1541569 -389.45501 0 48700 -389.45501 -389.45501 -0.096542748 -0.12197702 -0.070055066 -0.097596155 -389.45501 0 48800 -389.45501 -389.45501 -3.1964577e-05 -0.00012793849 0.00013720915 -0.00010516439 -389.45501 0 48900 -389.45501 -389.45501 -2.0812037e-05 -2.9114276e-05 -3.0933046e-05 -2.3887883e-06 -389.45501 0 49000 -389.45501 -389.45501 1.2151181e-09 -7.0934418e-09 5.1615811e-08 -4.0877015e-08 -389.45501 0 49004 -389.45501 -389.45501 -1.3661115e-07 -9.5920405e-08 -1.434837e-07 -1.7042935e-07 -389.45501 0 Loop time of 0.292278 on 1 procs for 439 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.454993498 -389.455010381 -389.455010381 Force two-norm initial, final = 0.055388 2.93114e-10 Force max component initial, final = 0.0404957 2.05807e-10 Final line search alpha, max atom move = 1 2.05807e-10 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2474 | 0.2474 | 0.2474 | 0.0 | 84.64 Neigh | 0.0030916 | 0.0030916 | 0.0030916 | 0.0 | 1.06 Comm | 0.0096591 | 0.0096591 | 0.0096591 | 0.0 | 3.30 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.14 Other | | 0.03161 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14523 ave 14523 max 14523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14523 Ave neighs/atom = 125.198 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 : 49004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49004 -389.45165 -389.45165 25.441088 32.721146 8.0344132 35.567703 -389.45165 0 49100 -389.45167 -389.45167 0.01754239 0.010913906 -0.094329951 0.13604322 -389.45167 0 49182 -389.45167 -389.45167 3.5018831e-05 4.1672664e-05 0.00010587383 -4.249e-05 -389.45167 0 Loop time of 0.12258 on 1 procs for 178 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 = -389.451650424 -389.45166948 -389.45166948 Force two-norm initial, final = 0.0601612 7.89233e-07 Force max component initial, final = 0.0429521 1.83877e-07 Final line search alpha, max atom move = 1 1.83877e-07 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10248 | 0.10248 | 0.10248 | 0.0 | 83.61 Neigh | 0.0024569 | 0.0024569 | 0.0024569 | 0.0 | 2.00 Comm | 0.0042329 | 0.0042329 | 0.0042329 | 0.0 | 3.45 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.16 Other | | 0.01319 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14523 ave 14523 max 14523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14523 Ave neighs/atom = 125.198 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 : 49182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49182 -389.44824 -389.44824 27.540685 36.601892 8.4659536 37.55421 -389.44824 0 49200 -389.44826 -389.44826 -0.34936146 -0.27863344 -0.36219404 -0.40725691 -389.44826 0 49300 -389.44826 -389.44826 -0.0091785709 0.02700539 -0.044394361 -0.010146741 -389.44826 0 49400 -389.44826 -389.44826 -0.003929646 -0.0035831325 0.021489636 -0.029695441 -389.44826 0 49500 -389.44826 -389.44826 -0.00011614781 -0.00073882531 -0.00024740482 0.00063778669 -389.44826 0 49600 -389.44826 -389.44826 -3.4441499e-08 2.0881019e-08 -1.7134034e-07 4.7134826e-08 -389.44826 0 49673 -389.44826 -389.44826 2.647701e-08 1.4543695e-08 5.2004946e-08 1.2882388e-08 -389.44826 0 Loop time of 0.3503 on 1 procs for 491 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 = -389.448241709 -389.448263058 -389.448263058 Force two-norm initial, final = 0.0651692 1.03758e-10 Force max component initial, final = 0.0453527 6.28084e-11 Final line search alpha, max atom move = 1 6.28084e-11 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29687 | 0.29687 | 0.29687 | 0.0 | 84.75 Neigh | 0.0014789 | 0.0014789 | 0.0014789 | 0.0 | 0.42 Comm | 0.01166 | 0.01166 | 0.01166 | 0.0 | 3.33 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.15 Other | | 0.03967 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14523 ave 14523 max 14523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14523 Ave neighs/atom = 125.198 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 : 49673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49673 -389.4448 -389.4448 29.71815 40.780544 8.8964277 39.477478 -389.4448 0 49700 -389.44482 -389.44482 -0.82096066 -1.594808 -0.81849234 -0.049581689 -389.44482 0 49800 -389.44482 -389.44482 -1.5830394 -2.1012985 -1.8078752 -0.83994452 -389.44482 0 49900 -389.44482 -389.44482 -0.60226144 -0.68558513 -0.93060797 -0.19059122 -389.44482 0 50000 -389.44482 -389.44482 -0.72644303 -0.77285226 -1.01769 -0.38878685 -389.44482 0 50100 -389.44482 -389.44482 0.0014958958 -0.0031803005 7.8328731e-05 0.007589659 -389.44482 0 50161 -389.44482 -389.44482 -1.5456598e-05 -0.00019100244 0.00028724887 -0.00014261623 -389.44482 0 Loop time of 0.330475 on 1 procs for 488 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 = -389.444795403 -389.444819172 -389.444819172 Force two-norm initial, final = 0.0704204 9.47319e-07 Force max component initial, final = 0.049251 3.46937e-07 Final line search alpha, max atom move = 1 3.46937e-07 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27963 | 0.27963 | 0.27963 | 0.0 | 84.61 Neigh | 0.0027697 | 0.0027697 | 0.0027697 | 0.0 | 0.84 Comm | 0.010969 | 0.010969 | 0.010969 | 0.0 | 3.32 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.15 Other | | 0.03651 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14523 ave 14523 max 14523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14523 Ave neighs/atom = 125.198 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 : 50161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50161 -389.44134 -389.44134 31.974677 45.268758 9.3274252 41.327848 -389.44134 0 50200 -389.44137 -389.44137 3.6548801 7.0533957 0.90623848 3.0050063 -389.44137 0 50300 -389.44137 -389.44137 -0.017583361 -0.011878713 -0.012022262 -0.028849108 -389.44137 0 50337 -389.44137 -389.44137 0.026702692 -0.00012796526 0.052687072 0.02754897 -389.44137 0 Loop time of 0.10127 on 1 procs for 176 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 = -389.441341039 -389.441367361 -389.441367361 Force two-norm initial, final = 0.075932 7.24345e-05 Force max component initial, final = 0.0546738 6.36382e-05 Final line search alpha, max atom move = 1 6.36382e-05 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083308 | 0.083308 | 0.083308 | 0.0 | 82.26 Neigh | 0.0044193 | 0.0044193 | 0.0044193 | 0.0 | 4.36 Comm | 0.0035615 | 0.0035615 | 0.0035615 | 0.0 | 3.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.03 Modify | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.13 Other | | 0.009819 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14523 ave 14523 max 14523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14523 Ave neighs/atom = 125.198 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 : 50337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50337 -389.43791 -389.43791 34.332776 50.070231 9.8102771 43.11782 -389.43791 0 50400 -389.43794 -389.43794 4.1895994 3.9977526 2.6461509 5.9248946 -389.43794 0 50500 -389.43794 -389.43794 0.20581949 0.30361935 -0.15982509 0.47366422 -389.43794 0 50600 -389.43794 -389.43794 0.18011287 -0.18748742 0.6373615 0.090464544 -389.43794 0 50700 -389.43794 -389.43794 0.014604924 0.042078077 -0.0051967262 0.0069334214 -389.43794 0 50787 -389.43794 -389.43794 -3.2522158e-05 -9.5864228e-05 -2.3429846e-05 2.17276e-05 -389.43794 0 Loop time of 0.272391 on 1 procs for 450 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.43790964 -389.437938698 -389.437938698 Force two-norm initial, final = 0.0817409 9.30742e-07 Force max component initial, final = 0.0604756 2.22869e-07 Final line search alpha, max atom move = 1 2.22869e-07 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23216 | 0.23216 | 0.23216 | 0.0 | 85.23 Neigh | 0.002202 | 0.002202 | 0.002202 | 0.0 | 0.81 Comm | 0.0088758 | 0.0088758 | 0.0088758 | 0.0 | 3.26 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.14 Other | | 0.02873 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14523 ave 14523 max 14523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14523 Ave neighs/atom = 125.198 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 : 50787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50787 -389.43453 -389.43453 36.706326 55.180474 10.186443 44.75206 -389.43453 0 50800 -389.43456 -389.43456 0.055072354 0.0087978717 1.0267243 -0.87030506 -389.43456 0 50900 -389.43457 -389.43457 0.084026988 0.0020998255 0.14276303 0.10721811 -389.43457 0 50974 -389.43457 -389.43457 0.0019714479 0.001936495 0.001648125 0.0023297237 -389.43457 0 Loop time of 0.117221 on 1 procs for 187 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 = -389.43453395 -389.434565799 -389.434565799 Force two-norm initial, final = 0.0877553 5.02233e-06 Force max component initial, final = 0.0666512 2.81407e-06 Final line search alpha, max atom move = 1 2.81407e-06 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096714 | 0.096714 | 0.096714 | 0.0 | 82.51 Neigh | 0.004287 | 0.004287 | 0.004287 | 0.0 | 3.66 Comm | 0.0040176 | 0.0040176 | 0.0040176 | 0.0 | 3.43 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.02 Modify | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.14 Other | | 0.01201 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14523 ave 14523 max 14523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14523 Ave neighs/atom = 125.198 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 : 50974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50974 -389.43125 -389.43125 39.164083 60.582274 10.613132 46.296844 -389.43125 0 51000 -389.43128 -389.43128 0.95831141 1.3513 0.47852934 1.0451049 -389.43128 0 51100 -389.43128 -389.43128 0.063074531 0.059956941 0.068540926 0.060725726 -389.43128 0 51200 -389.43128 -389.43128 0.0010026945 0.00076105189 0.00091420685 0.0013328248 -389.43128 0 51300 -389.43128 -389.43128 0.0054796871 -0.0034174357 0.013709094 0.0061474032 -389.43128 0 51334 -389.43128 -389.43128 9.9361338e-06 -6.5146605e-05 -8.6616333e-05 0.00018157134 -389.43128 0 Loop time of 0.210646 on 1 procs for 360 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 = -389.431247951 -389.431282777 -389.431282777 Force two-norm initial, final = 0.0940535 1.56325e-06 Force max component initial, final = 0.0731799 3.45985e-07 Final line search alpha, max atom move = 1 3.45985e-07 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17912 | 0.17912 | 0.17912 | 0.0 | 85.03 Neigh | 0.0028663 | 0.0028663 | 0.0028663 | 0.0 | 1.36 Comm | 0.006876 | 0.006876 | 0.006876 | 0.0 | 3.26 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.04 Modify | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.14 Other | | 0.02141 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14523 ave 14523 max 14523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14523 Ave neighs/atom = 125.198 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 : 51334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51334 -389.42809 -389.42809 41.661652 66.235543 11.030209 47.719205 -389.42809 0 51400 -389.42812 -389.42812 0.93012431 -0.12629859 2.5721852 0.34448633 -389.42812 0 51500 -389.42812 -389.42812 0.73995464 0.35718938 0.95288376 0.90979078 -389.42812 0 51600 -389.42812 -389.42812 0.77943122 0.37041674 1.2514016 0.7164753 -389.42812 0 51700 -389.42812 -389.42812 -0.33273981 0.47821415 0.75141486 -2.2278484 -389.42812 0 51800 -389.42813 -389.42813 0.016791652 0.023109466 0.015784123 0.011481368 -389.42813 0 51900 -389.42813 -389.42813 0.0093694485 0.0095623249 0.010505835 0.008040185 -389.42813 0 52000 -389.42813 -389.42813 0.00016646637 0.00018169378 -7.8632177e-05 0.0003963375 -389.42813 0 52004 -389.42813 -389.42813 0.00018872703 0.00047947528 4.8875834e-05 3.7829968e-05 -389.42813 0 Loop time of 0.415025 on 1 procs for 670 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 = -389.428087125 -389.428125088 -389.428125088 Force two-norm initial, final = 0.100574 6.10825e-07 Force max component initial, final = 0.0800133 5.79208e-07 Final line search alpha, max atom move = 1 5.79208e-07 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35274 | 0.35274 | 0.35274 | 0.0 | 84.99 Neigh | 0.0043461 | 0.0043461 | 0.0043461 | 0.0 | 1.05 Comm | 0.013601 | 0.013601 | 0.013601 | 0.0 | 3.28 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.15 Other | | 0.0436 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14523 ave 14523 max 14523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14523 Ave neighs/atom = 125.198 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 : 52004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52004 -389.42509 -389.42509 44.178411 72.081699 11.437508 49.016027 -389.42509 0 52100 -389.42513 -389.42513 -0.41635418 -0.61256338 -0.63722521 0.00072604299 -389.42513 0 52200 -389.42513 -389.42513 -0.40655953 -0.53733718 -0.2972932 -0.38504822 -389.42513 0 52300 -389.42513 -389.42513 -0.30111866 -0.58271695 -0.24407792 -0.07656111 -389.42513 0 52400 -389.42513 -389.42513 -0.062949429 -0.070540264 -0.060030243 -0.05827778 -389.42513 0 52500 -389.42513 -389.42513 -4.2552918e-05 -4.2218989e-05 -4.399387e-05 -4.1445895e-05 -389.42513 0 52521 -389.42513 -389.42513 4.669818e-07 -3.9946059e-06 9.011852e-06 -3.6163007e-06 -389.42513 0 Loop time of 0.325928 on 1 procs for 517 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 = -389.42508802 -389.425129238 -389.425129238 Force two-norm initial, final = 0.107268 1.79365e-08 Force max component initial, final = 0.087081 1.08884e-08 Final line search alpha, max atom move = 1 1.08884e-08 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27928 | 0.27928 | 0.27928 | 0.0 | 85.69 Neigh | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.19 Comm | 0.010624 | 0.010624 | 0.010624 | 0.0 | 3.26 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.15 Other | | 0.03484 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14523 ave 14523 max 14523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14523 Ave neighs/atom = 125.198 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 : 52521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52521 -389.42229 -389.42229 46.668186 78.012637 11.8241 50.167822 -389.42229 0 52600 -389.42233 -389.42233 -0.050647788 0.34389134 0.55204936 -1.0478841 -389.42233 0 52700 -389.42233 -389.42233 0.19820112 0.20850681 0.13860027 0.24749628 -389.42233 0 52800 -389.42233 -389.42233 0.2688301 0.31859217 0.31589983 0.1719983 -389.42233 0 52900 -389.42233 -389.42233 0.45329296 0.44049969 0.45860019 0.46077899 -389.42233 0 53000 -389.42233 -389.42233 0.0087434152 0.010814863 0.0021096637 0.013305719 -389.42233 0 53100 -389.42233 -389.42233 2.0599458e-05 5.3855132e-05 -8.2157149e-05 9.0100392e-05 -389.42233 0 53200 -389.42233 -389.42233 1.245139e-07 7.0309009e-08 -3.3688465e-07 6.4011734e-07 -389.42233 0 53300 -389.42233 -389.42233 -2.7932179e-08 -2.9152249e-08 -4.8726687e-08 -5.9176013e-09 -389.42233 0 53400 -389.42233 -389.42233 7.6834762e-09 7.9318711e-09 7.0796086e-09 8.0389489e-09 -389.42233 0 53500 -389.42233 -389.42233 -3.5266014e-10 6.4821285e-10 -4.359437e-10 -1.2702496e-09 -389.42233 0 53584 -389.42233 -389.42233 1.9524145e-10 1.3340187e-10 -5.1817058e-10 9.7049304e-10 -389.42233 0 Loop time of 0.699655 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.422287736 -389.422332304 -389.422332304 Force two-norm initial, final = 0.114017 1.63219e-12 Force max component initial, final = 0.0942524 1.17256e-12 Final line search alpha, max atom move = 1 1.17256e-12 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59844 | 0.59844 | 0.59844 | 0.0 | 85.53 Neigh | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.13 Comm | 0.022692 | 0.022692 | 0.022692 | 0.0 | 3.24 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.03 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.15 Other | | 0.07637 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14523 ave 14523 max 14523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14523 Ave neighs/atom = 125.198 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 : 53584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53584 -389.41972 -389.41972 49.071101 83.874597 12.17802 51.160685 -389.41972 0 53600 -389.41976 -389.41976 -18.783853 -14.474153 -23.346607 -18.530797 -389.41976 0 53700 -389.41977 -389.41977 -0.48360132 -0.16345704 -0.8097941 -0.47755283 -389.41977 0 53800 -389.41977 -389.41977 0.020532284 0.054070765 0.3213609 -0.31383482 -389.41977 0 53900 -389.41977 -389.41977 -0.069093996 -0.25783299 0.088361455 -0.037810457 -389.41977 0 54000 -389.41977 -389.41977 0.045912537 0.043276336 0.044406546 0.050054729 -389.41977 0 54002 -389.41977 -389.41977 0.0024222577 -0.0068771145 0.044033929 -0.029890041 -389.41977 0 Loop time of 0.261215 on 1 procs for 418 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 = -389.419723222 -389.41977114 -389.41977114 Force two-norm initial, final = 0.120657 6.61019e-05 Force max component initial, final = 0.101342 5.32112e-05 Final line search alpha, max atom move = 1 5.32112e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22451 | 0.22451 | 0.22451 | 0.0 | 85.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085111 | 0.0085111 | 0.0085111 | 0.0 | 3.26 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.15 Other | | 0.02771 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14523 ave 14523 max 14523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14523 Ave neighs/atom = 125.198 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 : 54002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54002 -389.41743 -389.41743 51.290709 89.430082 12.523619 51.918426 -389.41743 0 54100 -389.41748 -389.41748 -0.54856999 -0.6684279 -0.98015647 0.002874391 -389.41748 0 54200 -389.41748 -389.41748 -0.070709105 -0.070996072 -0.093273385 -0.047857858 -389.41748 0 54300 -389.41748 -389.41748 -0.16433844 0.041209858 -0.26768093 -0.26654424 -389.41748 0 54400 -389.41748 -389.41748 0.0088603129 0.0070891734 0.010548509 0.0089432563 -389.41748 0 54449 -389.41748 -389.41748 -0.0017450943 -0.0018249063 -0.0017515429 -0.0016588336 -389.41748 0 Loop time of 0.276493 on 1 procs for 447 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 = -389.417430148 -389.417481245 -389.417481245 Force two-norm initial, final = 0.126895 3.8913e-06 Force max component initial, final = 0.108063 2.20508e-06 Final line search alpha, max atom move = 1 2.20508e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23375 | 0.23375 | 0.23375 | 0.0 | 84.54 Neigh | 0.0046873 | 0.0046873 | 0.0046873 | 0.0 | 1.70 Comm | 0.0090318 | 0.0090318 | 0.0090318 | 0.0 | 3.27 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.15 Other | | 0.02854 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 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 : 54449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54449 -389.41544 -389.41544 53.182357 94.377034 12.700553 52.469485 -389.41544 0 54500 -389.41549 -389.41549 -0.25858685 -3.7301554 -0.63521314 3.589608 -389.41549 0 54600 -389.4155 -389.4155 -0.51349301 -0.41848044 -0.57180965 -0.55018895 -389.4155 0 54643 -389.4155 -389.4155 6.1704304e-05 -0.0092965015 0.0019120394 0.0075695749 -389.4155 0 Loop time of 0.114205 on 1 procs for 194 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 = -389.41544112 -389.415495083 -389.415495083 Force two-norm initial, final = 0.132403 1.98722e-05 Force max component initial, final = 0.11405 1.12341e-05 Final line search alpha, max atom move = 1 1.12341e-05 Iterations, force evaluations = 194 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097064 | 0.097064 | 0.097064 | 0.0 | 84.99 Neigh | 0.0018799 | 0.0018799 | 0.0018799 | 0.0 | 1.65 Comm | 0.0037029 | 0.0037029 | 0.0037029 | 0.0 | 3.24 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.02 Modify | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.13 Other | | 0.01139 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 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 : 54643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54643 -389.41378 -389.41378 54.57014 98.261793 12.811252 52.637375 -389.41378 0 54700 -389.41384 -389.41384 -3.7409559 -8.9104219 0.68573828 -2.9981842 -389.41384 0 54800 -389.41384 -389.41384 0.24362231 0.40213158 0.26813804 0.060597315 -389.41384 0 54900 -389.41384 -389.41384 0.52513402 0.21321416 0.12073794 1.24145 -389.41384 0 55000 -389.41384 -389.41384 -0.15930373 0.42274206 -0.94954141 0.04888818 -389.41384 0 55100 -389.41384 -389.41384 0.0010674153 0.0073942551 0.0016831228 -0.005875132 -389.41384 0 55198 -389.41384 -389.41384 -2.461498e-06 -7.2291676e-06 6.0838473e-06 -6.2391737e-06 -389.41384 0 Loop time of 0.323331 on 1 procs for 555 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 = -389.413783683 -389.413839833 -389.413839833 Force two-norm initial, final = 0.136599 1.56005e-08 Force max component initial, final = 0.118754 8.73658e-09 Final line search alpha, max atom move = 1 8.73658e-09 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27774 | 0.27774 | 0.27774 | 0.0 | 85.90 Neigh | 0.0012114 | 0.0012114 | 0.0012114 | 0.0 | 0.37 Comm | 0.010471 | 0.010471 | 0.010471 | 0.0 | 3.24 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.14 Other | | 0.03338 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 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 : 55198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55198 -389.41248 -389.41248 55.208307 100.56974 12.754657 52.30052 -389.41248 0 55200 -389.41248 -389.41248 -4.9584869 -6.8116775 -3.1084135 -4.9553697 -389.41248 0 55300 -389.41253 -389.41253 -0.12969084 -0.13404272 -0.28735339 0.032323596 -389.41253 0 55400 -389.41253 -389.41253 0.0047296642 0.014222025 -0.01471154 0.014678508 -389.41253 0 55500 -389.41253 -389.41253 3.7507709e-05 3.0347173e-05 4.9925605e-05 3.225035e-05 -389.41253 0 55516 -389.41253 -389.41253 2.2144811e-06 1.293867e-05 9.4246227e-07 -7.2376887e-06 -389.41253 0 Loop time of 0.180376 on 1 procs for 318 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 = -389.412477444 -389.412534425 -389.412534425 Force two-norm initial, final = 0.13884 5.92308e-08 Force max component initial, final = 0.121554 1.5638e-08 Final line search alpha, max atom move = 1 1.5638e-08 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15369 | 0.15369 | 0.15369 | 0.0 | 85.21 Neigh | 0.0024867 | 0.0024867 | 0.0024867 | 0.0 | 1.38 Comm | 0.0059078 | 0.0059078 | 0.0059078 | 0.0 | 3.28 Output | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.03 Modify | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.13 Other | | 0.018 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 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 : 55516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55516 -389.41153 -389.41153 54.803707 100.62097 12.483072 51.307083 -389.41153 0 55600 -389.41158 -389.41158 1.8942062 1.3058877 2.8969581 1.4797727 -389.41158 0 55700 -389.41159 -389.41159 -0.27632884 0.19916592 -1.0184945 -0.0096579345 -389.41159 0 55800 -389.41159 -389.41159 -0.055369984 -0.23708933 0.039648442 0.031330936 -389.41159 0 55900 -389.41159 -389.41159 -0.0043220752 -0.041349277 0.0082383498 0.020144701 -389.41159 0 55979 -389.41159 -389.41159 0.00063269711 0.00063164727 0.00065696744 0.00060947663 -389.41159 0 Loop time of 0.273292 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 = -389.411529829 -389.411586009 -389.411586009 Force two-norm initial, final = 0.138292 1.64899e-06 Force max component initial, final = 0.121627 7.94244e-07 Final line search alpha, max atom move = 1 7.94244e-07 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23119 | 0.23119 | 0.23119 | 0.0 | 84.59 Neigh | 0.0050278 | 0.0050278 | 0.0050278 | 0.0 | 1.84 Comm | 0.0088882 | 0.0088882 | 0.0088882 | 0.0 | 3.25 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.14 Other | | 0.02774 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 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 : 55979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55979 -389.41093 -389.41093 53.042937 97.724938 11.937927 49.465945 -389.41093 0 56000 -389.41098 -389.41098 -1.0572203 -1.2696738 -0.75427147 -1.1477157 -389.41098 0 56100 -389.41099 -389.41099 0.27495525 0.223762 0.35259425 0.2485095 -389.41099 0 56200 -389.41099 -389.41099 0.058111195 0.088408073 0.03254914 0.053376372 -389.41099 0 56300 -389.41099 -389.41099 0.043465408 0.0036025798 0.10597329 0.020820352 -389.41099 0 56326 -389.41099 -389.41099 0.03620635 0.012468249 0.02954634 0.06660446 -389.41099 0 Loop time of 0.208867 on 1 procs for 347 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.41093297 -389.410986139 -389.410986139 Force two-norm initial, final = 0.134087 0.000102 Force max component initial, final = 0.118137 8.05203e-05 Final line search alpha, max atom move = 1 8.05203e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17802 | 0.17802 | 0.17802 | 0.0 | 85.23 Neigh | 0.0021312 | 0.0021312 | 0.0021312 | 0.0 | 1.02 Comm | 0.0067637 | 0.0067637 | 0.0067637 | 0.0 | 3.24 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.03 Modify | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.14 Other | | 0.0216 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 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 : 56326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56326 -389.41066 -389.41066 49.672708 91.266226 11.096552 46.655345 -389.41066 0 56400 -389.41071 -389.41071 1.1101603 1.3689131 1.033586 0.92798177 -389.41071 0 56500 -389.41071 -389.41071 0.079211669 0.06910964 0.082757809 0.085767558 -389.41071 0 56600 -389.41071 -389.41071 8.3761482e-06 2.2622619e-05 4.6685652e-05 -4.4179827e-05 -389.41071 0 Loop time of 0.15615 on 1 procs for 274 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.410659671 -389.410707493 -389.410707493 Force two-norm initial, final = 0.12549 2.35015e-07 Force max component initial, final = 0.110339 5.64503e-08 Final line search alpha, max atom move = 1 5.64503e-08 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13266 | 0.13266 | 0.13266 | 0.0 | 84.95 Neigh | 0.0024741 | 0.0024741 | 0.0024741 | 0.0 | 1.58 Comm | 0.0051229 | 0.0051229 | 0.0051229 | 0.0 | 3.28 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.02 Modify | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.13 Other | | 0.01567 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 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 : 56600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56600 -389.41066 -389.41066 44.430419 80.865452 9.8493522 42.576451 -389.41066 0 56700 -389.4107 -389.4107 1.5412205 3.6661342 0.034179451 0.92334776 -389.4107 0 56800 -389.4107 -389.4107 0.42050037 0.14019232 0.66657752 0.45473127 -389.4107 0 56900 -389.4107 -389.4107 0.50234656 0.46318889 0.58682575 0.45702504 -389.4107 0 57000 -389.4107 -389.4107 -0.0074137097 0.071011569 -0.020794434 -0.072458263 -389.4107 0 57100 -389.4107 -389.4107 -0.004209366 -0.0046570641 -0.0040277191 -0.0039433147 -389.4107 0 57169 -389.4107 -389.4107 0.00069029061 0.00068735518 0.00069959405 0.0006839226 -389.4107 0 Loop time of 0.32334 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 = -389.410662125 -389.410702243 -389.410702243 Force two-norm initial, final = 0.111926 1.687e-06 Force max component initial, final = 0.0977731 8.45978e-07 Final line search alpha, max atom move = 1 8.45978e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27751 | 0.27751 | 0.27751 | 0.0 | 85.83 Neigh | 0.0021126 | 0.0021126 | 0.0021126 | 0.0 | 0.65 Comm | 0.010484 | 0.010484 | 0.010484 | 0.0 | 3.24 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.13 Other | | 0.03273 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 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 : 57169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57169 -389.41087 -389.41087 37.519959 66.790555 8.3139606 37.455361 -389.41087 0 57200 -389.4109 -389.4109 0.78788458 1.6711335 0.079662223 0.61285803 -389.4109 0 57300 -389.4109 -389.4109 1.0889358 2.4339514 0.70267628 0.13017976 -389.4109 0 57400 -389.4109 -389.4109 0.43623776 -0.073809393 1.0488124 0.33371032 -389.4109 0 57500 -389.4109 -389.4109 0.60675764 1.1382736 0.58001725 0.10198205 -389.4109 0 57600 -389.4109 -389.4109 0.050202736 0.19753181 0.10097422 -0.14789782 -389.4109 0 57700 -389.4109 -389.4109 0.0071850564 0.011888977 0.0025767008 0.0070894917 -389.4109 0 57732 -389.4109 -389.4109 -0.0058844245 -0.004605526 -0.0083981503 -0.0046495972 -389.4109 0 Loop time of 0.325066 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 = -389.410872348 -389.4109036 -389.4109036 Force two-norm initial, final = 0.0938707 1.73661e-05 Force max component initial, final = 0.0807615 1.0156e-05 Final line search alpha, max atom move = 1 1.0156e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27926 | 0.27926 | 0.27926 | 0.0 | 85.91 Neigh | 0.0012727 | 0.0012727 | 0.0012727 | 0.0 | 0.39 Comm | 0.010389 | 0.010389 | 0.010389 | 0.0 | 3.20 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.03 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.14 Other | | 0.03358 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 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 : 57732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57732 -389.41121 -389.41121 29.382304 50.098385 6.555518 31.493009 -389.41121 0 57800 -389.41123 -389.41123 0.91485361 0.84945486 2.1166402 -0.22153426 -389.41123 0 57900 -389.41123 -389.41123 1.0922588 1.149088 1.9917302 0.13595812 -389.41123 0 58000 -389.41123 -389.41123 0.89779324 0.49839382 0.65570989 1.539276 -389.41123 0 58100 -389.41123 -389.41123 -1.5668288 -2.1502856 -1.0506602 -1.4995406 -389.41123 0 58200 -389.41123 -389.41123 -0.005311967 -0.0058288884 -0.0054141971 -0.0046928154 -389.41123 0 58262 -389.41123 -389.41123 -1.2171304e-05 -3.2285718e-05 -7.6452178e-06 3.4170229e-06 -389.41123 0 Loop time of 0.316981 on 1 procs for 530 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 = -389.411208934 -389.41123147 -389.41123147 Force two-norm initial, final = 0.0726863 1.75981e-07 Force max component initial, final = 0.0605816 3.90417e-08 Final line search alpha, max atom move = 1 3.90417e-08 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27122 | 0.27122 | 0.27122 | 0.0 | 85.56 Neigh | 0.0018768 | 0.0018768 | 0.0018768 | 0.0 | 0.59 Comm | 0.010307 | 0.010307 | 0.010307 | 0.0 | 3.25 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.14 Other | | 0.03305 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 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 : 58262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58262 -389.41159 -389.41159 20.936621 32.799659 4.7844072 25.225797 -389.41159 0 58300 -389.4116 -389.4116 4.3199454 4.5615989 4.2613318 4.1369055 -389.4116 0 58400 -389.4116 -389.4116 -0.00040663182 -0.0097056416 0.017414434 -0.0089286881 -389.4116 0 58500 -389.4116 -389.4116 0.00061241469 0.00059772265 0.00071989188 0.00051962955 -389.4116 0 58600 -389.4116 -389.4116 3.2199465e-07 3.3275521e-06 -6.1706594e-06 3.8090913e-06 -389.4116 0 58700 -389.4116 -389.4116 2.204659e-08 2.4902718e-08 1.1004424e-08 3.0232629e-08 -389.4116 0 58800 -389.4116 -389.4116 7.3910144e-09 8.6913601e-09 6.7308064e-09 6.7508768e-09 -389.4116 0 58849 -389.4116 -389.4116 -1.3448806e-08 -2.7769921e-08 -6.4534708e-09 -6.1230273e-09 -389.4116 0 Loop time of 0.335355 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 = -389.411586746 -389.411602182 -389.411602182 Force two-norm initial, final = 0.0510653 3.64764e-11 Force max component initial, final = 0.0396651 3.35828e-11 Final line search alpha, max atom move = 1 3.35828e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28841 | 0.28841 | 0.28841 | 0.0 | 86.00 Neigh | 0.0014722 | 0.0014722 | 0.0014722 | 0.0 | 0.44 Comm | 0.0107 | 0.0107 | 0.0107 | 0.0 | 3.19 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.03 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.15 Other | | 0.03419 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 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 : 58849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58849 -389.41193 -389.41193 13.324901 17.436863 3.2036605 19.33418 -389.41193 0 58900 -389.41194 -389.41194 -0.20886874 0.040371168 -0.40473804 -0.26223933 -389.41194 0 59000 -389.41194 -389.41194 0.059973689 -0.05889984 0.24117133 -0.0023504211 -389.41194 0 59100 -389.41194 -389.41194 -1.921242e-05 -1.5271711e-05 -1.7166648e-05 -2.51989e-05 -389.41194 0 59200 -389.41194 -389.41194 1.7287424e-06 1.6761898e-06 1.869307e-06 1.6407305e-06 -389.41194 0 59248 -389.41194 -389.41194 -6.6900834e-07 -8.6394895e-07 -5.133013e-07 -6.2977476e-07 -389.41194 0 Loop time of 0.288543 on 1 procs for 399 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.411929729 -389.411940416 -389.411940416 Force two-norm initial, final = 0.0325184 1.45271e-09 Force max component initial, final = 0.023382 1.04484e-09 Final line search alpha, max atom move = 1 1.04484e-09 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24285 | 0.24285 | 0.24285 | 0.0 | 84.16 Neigh | 0.003047 | 0.003047 | 0.003047 | 0.0 | 1.06 Comm | 0.0097053 | 0.0097053 | 0.0097053 | 0.0 | 3.36 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.15 Other | | 0.03242 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 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 : 59248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59248 -389.41218 -389.41218 7.6074842 6.3303465 2.023158 14.468948 -389.41218 0 59300 -389.41219 -389.41219 0.65337448 0.71221621 0.59510812 0.65279911 -389.41219 0 59400 -389.41219 -389.41219 0.093036213 0.13213235 0.13157667 0.015399624 -389.41219 0 59500 -389.41219 -389.41219 0.020403095 0.023552782 0.048652305 -0.010995801 -389.41219 0 59576 -389.41219 -389.41219 -0.014543241 -0.020530897 -0.013565366 -0.0095334598 -389.41219 0 Loop time of 0.22433 on 1 procs for 328 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.41218178 -389.412190004 -389.412190004 Force two-norm initial, final = 0.020314 4.0304e-05 Force max component initial, final = 0.0174986 2.48302e-05 Final line search alpha, max atom move = 1 2.48302e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18747 | 0.18747 | 0.18747 | 0.0 | 83.57 Neigh | 0.0043449 | 0.0043449 | 0.0043449 | 0.0 | 1.94 Comm | 0.007642 | 0.007642 | 0.007642 | 0.0 | 3.41 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.14 Other | | 0.02451 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14503 ave 14503 max 14503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14503 Ave neighs/atom = 125.026 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 : 59576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59576 -389.41231 -389.41231 4.1471691 0.26871515 1.2926853 10.880107 -389.41231 0 59600 -389.41232 -389.41232 0.16032725 0.17785315 0.12019576 0.18293282 -389.41232 0 59700 -389.41232 -389.41232 0.00013438959 0.0035432118 0.0042444586 -0.0073845016 -389.41232 0 59713 -389.41232 -389.41232 -0.0097198658 -0.010706742 -0.0081407578 -0.010312098 -389.41232 0 Loop time of 0.10537 on 1 procs for 137 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 = -389.412312048 -389.412319383 -389.412319383 Force two-norm initial, final = 0.0146777 2.53294e-05 Force max component initial, final = 0.0131585 1.2949e-05 Final line search alpha, max atom move = 1 1.2949e-05 Iterations, force evaluations = 137 274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0868 | 0.0868 | 0.0868 | 0.0 | 82.38 Neigh | 0.0028298 | 0.0028298 | 0.0028298 | 0.0 | 2.69 Comm | 0.0036469 | 0.0036469 | 0.0036469 | 0.0 | 3.46 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.04 Modify | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.18 Other | | 0.01187 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14503 ave 14503 max 14503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14503 Ave neighs/atom = 125.026 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 : 59713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59713 -389.41231 -389.41231 2.4482119 -1.8883265 0.93021227 8.30275 -389.41231 0 59800 -389.41232 -389.41232 -0.33690521 -0.46512061 -0.36595163 -0.1796434 -389.41232 0 59900 -389.41232 -389.41232 -0.10913284 -0.042022918 -0.16224138 -0.12313422 -389.41232 0 60000 -389.41232 -389.41232 -0.14732574 -0.23933457 -0.18718626 -0.015456396 -389.41232 0 60100 -389.41232 -389.41232 -0.0070175423 -0.028872165 0.013854517 -0.0060349785 -389.41232 0 60200 -389.41232 -389.41232 0.0046706846 0.0038587095 0.0069013111 0.0032520331 -389.41232 0 60245 -389.41232 -389.41232 0.0071346331 0.0051777587 0.010915429 0.0053107115 -389.41232 0 Loop time of 0.345366 on 1 procs for 532 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 = -389.412311446 -389.412318786 -389.412318786 Force two-norm initial, final = 0.0121946 1.60458e-05 Force max component initial, final = 0.0100415 1.32015e-05 Final line search alpha, max atom move = 1 1.32015e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29318 | 0.29318 | 0.29318 | 0.0 | 84.89 Neigh | 0.0023799 | 0.0023799 | 0.0023799 | 0.0 | 0.69 Comm | 0.011506 | 0.011506 | 0.011506 | 0.0 | 3.33 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.14 Other | | 0.03772 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14503 ave 14503 max 14503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14503 Ave neighs/atom = 125.026 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 : 60245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60245 -389.41218 -389.41218 1.5155549 -2.3822983 0.73034252 6.1986206 -389.41218 0 60300 -389.41219 -389.41219 0.0054366495 0.0078818666 -0.022250784 0.030678866 -389.41219 0 60400 -389.41219 -389.41219 0.022033142 0.0046516887 0.025382737 0.036065001 -389.41219 0 60445 -389.41219 -389.41219 -0.0081296262 -0.0077732526 -0.0086357122 -0.0079799138 -389.41219 0 Loop time of 0.139987 on 1 procs for 200 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.412183142 -389.412190906 -389.412190906 Force two-norm initial, final = 0.0104876 1.89413e-05 Force max component initial, final = 0.00749677 1.04443e-05 Final line search alpha, max atom move = 1 1.04443e-05 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11762 | 0.11762 | 0.11762 | 0.0 | 84.02 Neigh | 0.0018852 | 0.0018852 | 0.0018852 | 0.0 | 1.35 Comm | 0.0047011 | 0.0047011 | 0.0047011 | 0.0 | 3.36 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.03 Modify | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.15 Other | | 0.01553 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14503 ave 14503 max 14503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14503 Ave neighs/atom = 125.026 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 : 60445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60445 -389.41193 -389.41193 0.72100642 -2.5766372 0.52458664 4.2150698 -389.41193 0 60500 -389.41194 -389.41194 -0.027146779 -0.18705676 0.082416811 0.023199613 -389.41194 0 60600 -389.41194 -389.41194 0.13187938 0.14859162 0.10410011 0.1429464 -389.41194 0 60700 -389.41194 -389.41194 -0.0066869444 -0.005179245 -0.012149173 -0.0027324148 -389.41194 0 60800 -389.41194 -389.41194 0.0044610783 -0.0030652526 -0.0042822071 0.020730695 -389.41194 0 60900 -389.41194 -389.41194 1.2460387e-06 1.6221801e-05 -9.2055658e-06 -3.2781195e-06 -389.41194 0 61000 -389.41194 -389.41194 -1.8899755e-07 -1.9871241e-07 -2.8852386e-07 -7.9756356e-08 -389.41194 0 61100 -389.41194 -389.41194 -1.2900743e-09 -4.4909212e-09 2.3613223e-09 -1.7406241e-09 -389.41194 0 61146 -389.41194 -389.41194 3.2003229e-09 2.3897364e-09 4.946515e-09 2.2647172e-09 -389.41194 0 Loop time of 0.444686 on 1 procs for 701 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 = -389.41193395 -389.411942326 -389.411942326 Force two-norm initial, final = 0.00920628 9.34172e-12 Force max component initial, final = 0.00509783 5.98247e-12 Final line search alpha, max atom move = 1 5.98247e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3799 | 0.3799 | 0.3799 | 0.0 | 85.43 Neigh | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.21 Comm | 0.014547 | 0.014547 | 0.014547 | 0.0 | 3.27 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.03 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.15 Other | | 0.04856 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14503 ave 14503 max 14503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14503 Ave neighs/atom = 125.026 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 : 61146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61146 -389.41157 -389.41157 0.0051439508 -2.700341 0.35712378 2.3586491 -389.41157 0 61200 -389.41158 -389.41158 -0.10227683 -0.23525621 -0.075240159 0.0036658794 -389.41158 0 61300 -389.41158 -389.41158 -0.011744694 0.0015579426 -0.031351735 -0.0054402885 -389.41158 0 61343 -389.41158 -389.41158 -0.0053341065 -0.0051145763 -0.0044195428 -0.0064682004 -389.41158 0 Loop time of 0.146072 on 1 procs for 197 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 = -389.411570983 -389.411580191 -389.411580191 Force two-norm initial, final = 0.00849194 1.14561e-05 Force max component initial, final = 0.00326587 7.8228e-06 Final line search alpha, max atom move = 1 7.8228e-06 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1231 | 0.1231 | 0.1231 | 0.0 | 84.28 Neigh | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.65 Comm | 0.0049577 | 0.0049577 | 0.0049577 | 0.0 | 3.39 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.03 Modify | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.18 Other | | 0.01677 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 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 : 61343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61343 -389.4111 -389.4111 -0.66044825 -2.7954343 0.18828525 0.62580426 -389.4111 0 61400 -389.41111 -389.41111 -0.07784387 -0.04860808 -0.10221916 -0.082704372 -389.41111 0 61500 -389.41111 -389.41111 -0.061131305 -0.0037592539 -0.042924377 -0.13671028 -389.41111 0 61600 -389.41111 -389.41111 -0.14037077 -0.16232305 -0.033851406 -0.22493786 -389.41111 0 61700 -389.41111 -389.41111 0.016896714 0.015576109 0.018453138 0.016660894 -389.41111 0 61800 -389.41111 -389.41111 8.3826135e-05 -0.00026199291 0.00034974812 0.0001637232 -389.41111 0 61900 -389.41111 -389.41111 1.9580145e-05 1.2201021e-05 2.7703217e-05 1.8836197e-05 -389.41111 0 61945 -389.41111 -389.41111 -1.3697771e-08 -3.091423e-08 5.9355745e-09 -1.6114658e-08 -389.41111 0 Loop time of 0.411212 on 1 procs for 602 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 = -389.411101505 -389.411111725 -389.411111725 Force two-norm initial, final = 0.00836396 3.10719e-10 Force max component initial, final = 0.00338087 7.09902e-11 Final line search alpha, max atom move = 1 7.09902e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34793 | 0.34793 | 0.34793 | 0.0 | 84.61 Neigh | 0.002862 | 0.002862 | 0.002862 | 0.0 | 0.70 Comm | 0.013735 | 0.013735 | 0.013735 | 0.0 | 3.34 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.14 Other | | 0.04598 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 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 : 61945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61945 -389.41053 -389.41053 -1.2373499 -2.8350438 0.042617173 -0.91962299 -389.41053 0 62000 -389.41054 -389.41054 0.0027488489 -0.34429531 0.54340995 -0.19086808 -389.41054 0 62100 -389.41054 -389.41054 -0.019466164 0.0075910516 -0.014016164 -0.051973381 -389.41054 0 62168 -389.41054 -389.41054 -0.0045480134 0.010338462 0.0040055048 -0.027988007 -389.41054 0 Loop time of 0.15072 on 1 procs for 223 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 = -389.410532722 -389.410544121 -389.410544121 Force two-norm initial, final = 0.00871121 4.08055e-05 Force max component initial, final = 0.00342876 3.38493e-05 Final line search alpha, max atom move = 1 3.38493e-05 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12834 | 0.12834 | 0.12834 | 0.0 | 85.15 Neigh | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.41 Comm | 0.0049195 | 0.0049195 | 0.0049195 | 0.0 | 3.26 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.03 Modify | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.15 Other | | 0.01658 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14483 ave 14483 max 14483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14483 Ave neighs/atom = 124.853 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 : 62168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62168 -389.40987 -389.40987 -1.731811 -2.8206802 -0.086474537 -2.2882782 -389.40987 0 62200 -389.40988 -389.40988 -0.060846548 -0.20336139 -0.16531583 0.18613758 -389.40988 0 62300 -389.40988 -389.40988 -0.029357882 -0.0089172209 -0.038258125 -0.040898299 -389.40988 0 62400 -389.40988 -389.40988 -0.032117098 -0.06228075 -0.02456871 -0.0095018324 -389.40988 0 62500 -389.40988 -389.40988 -0.011412422 -0.016495546 -0.0027779433 -0.014963775 -389.40988 0 62600 -389.40988 -389.40988 0.0092256853 0.013143279 0.0010111783 0.013522598 -389.40988 0 62669 -389.40988 -389.40988 3.7285064e-05 -4.4107634e-05 7.3640549e-05 8.2322276e-05 -389.40988 0 Loop time of 0.355345 on 1 procs for 501 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 = -389.40987173 -389.409884407 -389.409884407 Force two-norm initial, final = 0.00933519 1.9846e-07 Force max component initial, final = 0.00341136 9.9562e-08 Final line search alpha, max atom move = 1 9.9562e-08 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30107 | 0.30107 | 0.30107 | 0.0 | 84.73 Neigh | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.28 Comm | 0.011986 | 0.011986 | 0.011986 | 0.0 | 3.37 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.14 Other | | 0.0407 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14483 ave 14483 max 14483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14483 Ave neighs/atom = 124.853 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 : 62669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62669 -389.40913 -389.40913 -2.1114103 -2.7757013 -0.20406584 -3.3544638 -389.40913 0 62700 -389.40914 -389.40914 1.1512914 0.705397 1.5661713 1.182306 -389.40914 0 62800 -389.40914 -389.40914 -0.32073454 -0.23378066 -0.44762985 -0.28079309 -389.40914 0 62900 -389.40914 -389.40914 -0.00015682248 -0.0036619641 0.0030582365 0.00013326016 -389.40914 0 62988 -389.40914 -389.40914 -0.0086159919 -0.0072618721 0.0044151255 -0.023001229 -389.40914 0 Loop time of 0.224664 on 1 procs for 319 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 = -389.409125234 -389.409139259 -389.409139259 Force two-norm initial, final = 0.0100295 3.06457e-05 Force max component initial, final = 0.00405687 2.78178e-05 Final line search alpha, max atom move = 1 2.78178e-05 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18984 | 0.18984 | 0.18984 | 0.0 | 84.50 Neigh | 0.0012629 | 0.0012629 | 0.0012629 | 0.0 | 0.56 Comm | 0.0076993 | 0.0076993 | 0.0076993 | 0.0 | 3.43 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.03 Modify | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.14 Other | | 0.02548 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14483 ave 14483 max 14483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14483 Ave neighs/atom = 124.853 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 : 62988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62988 -389.4083 -389.4083 -2.3895801 -2.6753962 -0.29239116 -4.2009529 -389.4083 0 63000 -389.40831 -389.40831 -0.9312644 -0.8378497 -1.0691763 -0.88676722 -389.40831 0 63100 -389.40831 -389.40831 0.032428047 0.038739169 0.032043732 0.026501239 -389.40831 0 63200 -389.40831 -389.40831 -0.00036359715 -0.00020416291 0.00026756689 -0.0011541954 -389.40831 0 63300 -389.40831 -389.40831 1.0794004e-07 9.4704605e-07 -4.0049023e-05 3.9425797e-05 -389.40831 0 63386 -389.40831 -389.40831 1.3964936e-06 2.8456715e-06 2.1057999e-06 -7.6199062e-07 -389.40831 0 Loop time of 0.260287 on 1 procs for 398 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.408299488 -389.408314784 -389.408314784 Force two-norm initial, final = 0.0106684 5.75589e-09 Force max component initial, final = 0.00508054 3.44142e-09 Final line search alpha, max atom move = 1 3.44142e-09 Iterations, force evaluations = 398 795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22016 | 0.22016 | 0.22016 | 0.0 | 84.58 Neigh | 0.0021951 | 0.0021951 | 0.0021951 | 0.0 | 0.84 Comm | 0.0087478 | 0.0087478 | 0.0087478 | 0.0 | 3.36 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.15 Other | | 0.02873 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14483 ave 14483 max 14483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14483 Ave neighs/atom = 124.853 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 : 63386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63386 -389.4074 -389.4074 -2.5253534 -2.5077331 -0.36656982 -4.7017572 -389.4074 0 63400 -389.40741 -389.40741 -0.74511395 -8.966911 -0.86164834 7.5932175 -389.40741 0 63500 -389.40742 -389.40742 -0.19807463 -0.31994549 -0.2159683 -0.058310082 -389.40742 0 63600 -389.40742 -389.40742 0.01290592 0.015150225 0.014651964 0.0089155704 -389.40742 0 63645 -389.40742 -389.40742 -0.0016077687 0.00012877742 -0.001988273 -0.0029638104 -389.40742 0 Loop time of 0.183796 on 1 procs for 259 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.407399876 -389.407416299 -389.407416299 Force two-norm initial, final = 0.0111031 4.87399e-06 Force max component initial, final = 0.0056861 3.58435e-06 Final line search alpha, max atom move = 1 3.58435e-06 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15082 | 0.15082 | 0.15082 | 0.0 | 82.06 Neigh | 0.0064156 | 0.0064156 | 0.0064156 | 0.0 | 3.49 Comm | 0.0063789 | 0.0063789 | 0.0063789 | 0.0 | 3.47 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.04 Modify | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.14 Other | | 0.01986 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14483 ave 14483 max 14483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14483 Ave neighs/atom = 124.853 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 : 63645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63645 -389.40643 -389.40643 -2.543876 -2.2964098 -0.41505699 -4.9201612 -389.40643 0 63700 -389.40645 -389.40645 4.6899606 4.8326547 6.6323951 2.6048319 -389.40645 0 63800 -389.40645 -389.40645 0.13211984 0.22807319 0.043671992 0.12461434 -389.40645 0 63900 -389.40645 -389.40645 0.0093573764 0.04878849 -0.033784769 0.013068409 -389.40645 0 63990 -389.40645 -389.40645 0.0042358672 0.011725687 -0.0027347858 0.0037167004 -389.40645 0 Loop time of 0.240942 on 1 procs for 345 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 = -389.406430834 -389.406448138 -389.406448138 Force two-norm initial, final = 0.0113364 1.57991e-05 Force max component initial, final = 0.00595011 1.41799e-05 Final line search alpha, max atom move = 1 1.41799e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19877 | 0.19877 | 0.19877 | 0.0 | 82.50 Neigh | 0.0071139 | 0.0071139 | 0.0071139 | 0.0 | 2.95 Comm | 0.0083878 | 0.0083878 | 0.0083878 | 0.0 | 3.48 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.13 Other | | 0.02631 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 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 : 63990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63990 -389.4054 -389.4054 -2.4326868 -2.0272698 -0.43995463 -4.830836 -389.4054 0 64000 -389.40541 -389.40541 5.2118313 11.342983 14.071798 -9.7792873 -389.40541 0 64100 -389.40541 -389.40541 -0.14381499 -0.14260864 -0.24283687 -0.045999453 -389.40541 0 64200 -389.40541 -389.40541 -0.17973194 -0.11067855 -0.22842298 -0.2000943 -389.40541 0 64300 -389.40541 -389.40541 -0.097019087 -0.17267025 -0.13328708 0.014900075 -389.40541 0 64400 -389.40541 -389.40541 0.0025108573 -0.087642266 -0.0032670072 0.098441845 -389.40541 0 64500 -389.40541 -389.40541 -0.00029816138 -0.00024451219 -0.00049842268 -0.00015154929 -389.40541 0 64600 -389.40541 -389.40541 -3.2802207e-07 3.2588369e-07 4.2869916e-06 -5.5969414e-06 -389.40541 0 64700 -389.40541 -389.40541 -3.346352e-07 -3.3875196e-07 -3.8072099e-07 -2.8443264e-07 -389.40541 0 64800 -389.40541 -389.40541 1.3642756e-08 1.2013332e-08 1.4096293e-08 1.4818642e-08 -389.40541 0 64900 -389.40541 -389.40541 -2.6718934e-09 -6.8165125e-09 -3.0449078e-09 1.8457402e-09 -389.40541 0 64990 -389.40541 -389.40541 4.3856661e-10 3.6957078e-09 -1.2287988e-09 -1.1512092e-09 -389.40541 0 Loop time of 0.693074 on 1 procs for 1000 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 = -389.405395647 -389.405413545 -389.405413545 Force two-norm initial, final = 0.0113386 5.15541e-12 Force max component initial, final = 0.00584196 4.46913e-12 Final line search alpha, max atom move = 1 4.46913e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58387 | 0.58387 | 0.58387 | 0.0 | 84.24 Neigh | 0.0065329 | 0.0065329 | 0.0065329 | 0.0 | 0.94 Comm | 0.023508 | 0.023508 | 0.023508 | 0.0 | 3.39 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.03 Modify | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.15 Other | | 0.07793 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 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 : 64990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64990 -389.4043 -389.4043 -2.2148358 -1.7396797 -0.43986446 -4.4649632 -389.4043 0 65000 -389.40431 -389.40431 1.130275 6.0690823 6.9103711 -9.5886285 -389.40431 0 65100 -389.40431 -389.40431 -0.0065015166 0.037006204 -0.014255018 -0.042255736 -389.40431 0 65200 -389.40431 -389.40431 -0.023748847 -0.023573726 -0.029000219 -0.018672595 -389.40431 0 65286 -389.40431 -389.40431 0.0012667717 0.01054426 0.0031398419 -0.0098837867 -389.40431 0 Loop time of 0.202499 on 1 procs for 296 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 = -389.404296483 -389.404314681 -389.404314681 Force two-norm initial, final = 0.0111546 2.04262e-05 Force max component initial, final = 0.0053994 1.27507e-05 Final line search alpha, max atom move = 1 1.27507e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16706 | 0.16706 | 0.16706 | 0.0 | 82.50 Neigh | 0.0063691 | 0.0063691 | 0.0063691 | 0.0 | 3.15 Comm | 0.0070286 | 0.0070286 | 0.0070286 | 0.0 | 3.47 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.03 Modify | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.14 Other | | 0.0217 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 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 : 65286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65286 -389.40313 -389.40313 -1.889344 -1.3948905 -0.42032381 -3.8528178 -389.40313 0 65300 -389.40315 -389.40315 -6.582705 -11.710711 -11.273439 3.2360351 -389.40315 0 65400 -389.40315 -389.40315 -0.0081753766 -0.0049435364 0.0068670848 -0.026449678 -389.40315 0 65500 -389.40315 -389.40315 -0.019728117 -0.012531862 -0.017676483 -0.028976007 -389.40315 0 65600 -389.40315 -389.40315 -0.00059044923 -0.00055824798 -0.00056345745 -0.00064964227 -389.40315 0 65700 -389.40315 -389.40315 -4.1736248e-08 -2.4693469e-07 -6.4987851e-07 7.7160446e-07 -389.40315 0 65800 -389.40315 -389.40315 -1.0609577e-08 5.3052651e-08 -4.255094e-08 -4.2330442e-08 -389.40315 0 65820 -389.40315 -389.40315 -2.681134e-08 2.846975e-08 -1.287012e-07 1.9797428e-08 -389.40315 0 Loop time of 0.355657 on 1 procs for 534 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.403134477 -389.403152735 -389.403152735 Force two-norm initial, final = 0.0108274 1.62223e-10 Force max component initial, final = 0.00465905 1.55628e-10 Final line search alpha, max atom move = 1 1.55628e-10 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29826 | 0.29826 | 0.29826 | 0.0 | 83.86 Neigh | 0.0055051 | 0.0055051 | 0.0055051 | 0.0 | 1.55 Comm | 0.011996 | 0.011996 | 0.011996 | 0.0 | 3.37 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.14 Other | | 0.03929 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65820 -389.40191 -389.40191 -1.4810855 -1.0432348 -0.39084685 -3.0091748 -389.40191 0 65900 -389.40193 -389.40193 0.0068933784 -0.16196678 0.33985897 -0.15721206 -389.40193 0 66000 -389.40193 -389.40193 0.043595354 -0.023023349 0.10479217 0.049017244 -389.40193 0 66100 -389.40193 -389.40193 0.014202342 0.029242513 -0.0013395483 0.014704063 -389.40193 0 66200 -389.40193 -389.40193 -8.395885e-05 -0.015157812 0.0091357788 0.005770157 -389.40193 0 66300 -389.40193 -389.40193 -2.9939412e-05 -5.6429972e-05 -0.00012018037 8.679211e-05 -389.40193 0 66400 -389.40193 -389.40193 -5.4648976e-08 -3.3861987e-08 -9.1181771e-08 -3.8903169e-08 -389.40193 0 66436 -389.40193 -389.40193 2.8088936e-09 3.8067458e-08 1.0762465e-08 -4.0403242e-08 -389.40193 0 Loop time of 0.397883 on 1 procs for 616 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 = -389.401909991 -389.401928115 -389.401928115 Force two-norm initial, final = 0.0104355 8.88704e-11 Force max component initial, final = 0.0036388 4.88577e-11 Final line search alpha, max atom move = 1 4.88577e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33543 | 0.33543 | 0.33543 | 0.0 | 84.30 Neigh | 0.0055583 | 0.0055583 | 0.0055583 | 0.0 | 1.40 Comm | 0.013278 | 0.013278 | 0.013278 | 0.0 | 3.34 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.15 Other | | 0.04292 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 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 : 66436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66436 -389.40062 -389.40062 -1.0019218 -0.65929324 -0.3443647 -2.0021073 -389.40062 0 66500 -389.40064 -389.40064 0.13619667 0.64845137 0.38357086 -0.62343221 -389.40064 0 66600 -389.40064 -389.40064 -0.039173897 0.11405664 0.11546266 -0.347041 -389.40064 0 66700 -389.40064 -389.40064 -0.011115099 -0.17484753 0.28415053 -0.1426483 -389.40064 0 66800 -389.40064 -389.40064 0.00090419567 0.01132014 -0.022397188 0.013789635 -389.40064 0 66900 -389.40064 -389.40064 0.0041112571 0.0094520553 -0.0033211967 0.0062029128 -389.40064 0 67000 -389.40064 -389.40064 -0.0012495038 -0.0012412533 -0.0012509244 -0.0012563338 -389.40064 0 67100 -389.40064 -389.40064 4.419813e-05 3.9654384e-05 6.6159238e-06 8.6324081e-05 -389.40064 0 67200 -389.40064 -389.40064 -4.2034074e-06 -2.9782876e-06 -3.3399264e-06 -6.292008e-06 -389.40064 0 67292 -389.40064 -389.40064 2.4177403e-09 6.3106384e-09 -2.9708295e-09 3.913412e-09 -389.40064 0 Loop time of 0.565842 on 1 procs for 856 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 = -389.400622762 -389.400640653 -389.400640653 Force two-norm initial, final = 0.0100774 1.41542e-11 Force max component initial, final = 0.00276621 7.63078e-12 Final line search alpha, max atom move = 1 7.63078e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48036 | 0.48036 | 0.48036 | 0.0 | 84.89 Neigh | 0.0034473 | 0.0034473 | 0.0034473 | 0.0 | 0.61 Comm | 0.018839 | 0.018839 | 0.018839 | 0.0 | 3.33 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.15 Other | | 0.06221 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67292 -389.39927 -389.39927 -0.47296372 -0.26045859 -0.28730534 -0.87112725 -389.39927 0 67300 -389.39929 -389.39929 0.87680331 0.54500409 0.54437006 1.5410358 -389.39929 0 67400 -389.39929 -389.39929 0.0033786097 0.23235 -0.12261574 -0.099598433 -389.39929 0 67500 -389.39929 -389.39929 -0.0029618831 -0.0027412409 -0.0028328996 -0.0033115089 -389.39929 0 67600 -389.39929 -389.39929 -2.5785256e-05 -3.6732521e-05 -2.7822295e-05 -1.280095e-05 -389.39929 0 67648 -389.39929 -389.39929 -7.7694813e-09 -1.2881482e-08 1.2320618e-08 -2.274758e-08 -389.39929 0 Loop time of 0.234852 on 1 procs for 356 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 = -389.399272184 -389.399289806 -389.399289806 Force two-norm initial, final = 0.00984741 1.63681e-09 Force max component initial, final = 0.00280491 4.15837e-10 Final line search alpha, max atom move = 1 4.15837e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19683 | 0.19683 | 0.19683 | 0.0 | 83.81 Neigh | 0.0042439 | 0.0042439 | 0.0042439 | 0.0 | 1.81 Comm | 0.0079663 | 0.0079663 | 0.0079663 | 0.0 | 3.39 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.03 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.14 Other | | 0.02542 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 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 : 67648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67648 -389.39786 -389.39786 0.090267798 0.14793584 -0.22194151 0.34480907 -389.39786 0 67700 -389.39787 -389.39787 0.38259326 0.6456507 0.45231998 0.049809111 -389.39787 0 67800 -389.39787 -389.39787 0.060872262 0.16298363 -0.12455776 0.14419091 -389.39787 0 67900 -389.39787 -389.39787 0.055977479 0.031668058 0.023493382 0.112771 -389.39787 0 68000 -389.39787 -389.39787 0.010074188 -0.0040080544 0.055292427 -0.021061808 -389.39787 0 68100 -389.39787 -389.39787 -0.0011533048 -0.0011215457 -0.0008694271 -0.0014689416 -389.39787 0 68180 -389.39787 -389.39787 0.00018789854 -0.00025447295 -0.00021519344 0.001033362 -389.39787 0 Loop time of 0.348754 on 1 procs for 532 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 = -389.397857447 -389.397874815 -389.397874815 Force two-norm initial, final = 0.00982097 1.38777e-06 Force max component initial, final = 0.00283639 1.24953e-06 Final line search alpha, max atom move = 1 1.24953e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29603 | 0.29603 | 0.29603 | 0.0 | 84.88 Neigh | 0.0028949 | 0.0028949 | 0.0028949 | 0.0 | 0.83 Comm | 0.01149 | 0.01149 | 0.01149 | 0.0 | 3.29 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.14 Other | | 0.03777 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 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 : 68180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68180 -389.39638 -389.39638 0.67145152 0.56017993 -0.15106045 1.6052351 -389.39638 0 68200 -389.39639 -389.39639 -5.7426347 -0.41515797 -7.7819216 -9.0308245 -389.39639 0 68300 -389.39639 -389.39639 -0.16834574 -0.052208847 -0.046303477 -0.40652489 -389.39639 0 68400 -389.39639 -389.39639 -0.19012101 -0.37273015 -0.35529155 0.15765868 -389.39639 0 68500 -389.39639 -389.39639 -0.098929129 -0.025061375 -0.049013784 -0.22271223 -389.39639 0 68600 -389.39639 -389.39639 -0.0056920974 -0.012725477 -0.018025634 0.013674818 -389.39639 0 68610 -389.39639 -389.39639 -0.015209289 -0.012229215 -0.0055306032 -0.02786805 -389.39639 0 Loop time of 0.261434 on 1 procs for 430 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 = -389.396377647 -389.396394805 -389.396394805 Force two-norm initial, final = 0.0100386 3.83863e-05 Force max component initial, final = 0.00286201 3.36975e-05 Final line search alpha, max atom move = 1 3.36975e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22129 | 0.22129 | 0.22129 | 0.0 | 84.64 Neigh | 0.0037823 | 0.0037823 | 0.0037823 | 0.0 | 1.45 Comm | 0.0086496 | 0.0086496 | 0.0086496 | 0.0 | 3.31 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.03 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.14 Other | | 0.02726 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 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 : 68610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68610 -389.39483 -389.39483 1.2383113 0.95875349 -0.082098678 2.8382792 -389.39483 0 68700 -389.39485 -389.39485 -0.083825122 -0.074465654 -0.15265868 -0.024351037 -389.39485 0 68800 -389.39485 -389.39485 -0.085071688 -0.051960708 -0.077984339 -0.12527002 -389.39485 0 68900 -389.39485 -389.39485 -0.068024661 -0.13101673 -0.09879129 0.025734042 -389.39485 0 69000 -389.39485 -389.39485 0.0063457534 0.008031769 0.0095477097 0.0014577817 -389.39485 0 69011 -389.39485 -389.39485 -0.013196389 -0.0096980658 -0.012251818 -0.017639283 -389.39485 0 Loop time of 0.248553 on 1 procs for 401 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 = -389.394831841 -389.394848837 -389.394848837 Force two-norm initial, final = 0.0104766 2.8698e-05 Force max component initial, final = 0.00343196 2.13289e-05 Final line search alpha, max atom move = 1 2.13289e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21101 | 0.21101 | 0.21101 | 0.0 | 84.89 Neigh | 0.0025241 | 0.0025241 | 0.0025241 | 0.0 | 1.02 Comm | 0.0082495 | 0.0082495 | 0.0082495 | 0.0 | 3.32 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.03 Modify | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.13 Other | | 0.02637 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 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 : 69011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69011 -389.39322 -389.39322 1.7854509 1.3160813 -0.018256757 4.0585281 -389.39322 0 69100 -389.39324 -389.39324 -0.028343733 -0.24795917 0.52794235 -0.36501438 -389.39324 0 69200 -389.39324 -389.39324 0.48381581 0.45094812 0.41711612 0.58338319 -389.39324 0 69300 -389.39324 -389.39324 -0.19878183 -0.17327863 -0.26295426 -0.1601126 -389.39324 0 69400 -389.39324 -389.39324 -8.459501e-05 6.4773153e-06 0.0035355586 -0.0037958209 -389.39324 0 69422 -389.39324 -389.39324 0.0016956512 0.0029964202 0.0012211188 0.00086941462 -389.39324 0 Loop time of 0.264762 on 1 procs for 411 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 = -389.393219052 -389.393235958 -389.393235958 Force two-norm initial, final = 0.011102 7.03207e-06 Force max component initial, final = 0.00490744 3.62318e-06 Final line search alpha, max atom move = 1 3.62318e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2239 | 0.2239 | 0.2239 | 0.0 | 84.57 Neigh | 0.002907 | 0.002907 | 0.002907 | 0.0 | 1.10 Comm | 0.0088203 | 0.0088203 | 0.0088203 | 0.0 | 3.33 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.13 Other | | 0.02869 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 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 : 69422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69422 -389.39154 -389.39154 2.0525244 1.094847 0.012252039 5.0504742 -389.39154 0 69500 -389.39156 -389.39156 0.11024545 0.10178476 0.12060435 0.10834724 -389.39156 0 69600 -389.39156 -389.39156 0.096041946 0.046498643 0.1079007 0.13372649 -389.39156 0 69700 -389.39156 -389.39156 0.066403918 0.18905301 0.056839093 -0.04668035 -389.39156 0 69800 -389.39156 -389.39156 0.0026533069 -0.019243209 -0.0054926056 0.032695736 -389.39156 0 69866 -389.39156 -389.39156 -0.00028191941 -0.00036883404 -0.00026250148 -0.00021442272 -389.39156 0 Loop time of 0.29824 on 1 procs for 444 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 = -389.391539238 -389.391556073 -389.391556073 Force two-norm initial, final = 0.0116424 1.22159e-06 Force max component initial, final = 0.00610688 4.45985e-07 Final line search alpha, max atom move = 1 4.45985e-07 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25257 | 0.25257 | 0.25257 | 0.0 | 84.69 Neigh | 0.0020738 | 0.0020738 | 0.0020738 | 0.0 | 0.70 Comm | 0.010077 | 0.010077 | 0.010077 | 0.0 | 3.38 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.03 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.15 Other | | 0.03299 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 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 : 69866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69866 -389.3898 -389.3898 1.2486073 -1.3683915 -0.17666492 5.2908784 -389.3898 0 69900 -389.38981 -389.38981 -0.54253357 -0.54829112 -0.54619107 -0.53311851 -389.38981 0 70000 -389.38981 -389.38981 -0.092445929 -0.12927954 -0.055503411 -0.092554834 -389.38981 0 70100 -389.38981 -389.38981 -0.012249844 -0.013499589 -0.013420877 -0.0098290665 -389.38981 0 70200 -389.38981 -389.38981 -0.0019466347 -0.0054734253 0.0035024134 -0.0038688923 -389.38981 0 70238 -389.38981 -389.38981 -0.00013514314 -0.00014518717 -0.00013666186 -0.0001235804 -389.38981 0 Loop time of 0.234065 on 1 procs for 372 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 = -389.389797573 -389.3898143 -389.3898143 Force two-norm initial, final = 0.0118529 5.05121e-07 Force max component initial, final = 0.0063976 1.75558e-07 Final line search alpha, max atom move = 1 1.75558e-07 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19822 | 0.19822 | 0.19822 | 0.0 | 84.69 Neigh | 0.0027201 | 0.0027201 | 0.0027201 | 0.0 | 1.16 Comm | 0.0078127 | 0.0078127 | 0.0078127 | 0.0 | 3.34 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.13 Other | | 0.02493 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 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 : 70238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70238 -389.38801 -389.38801 -1.4644758 -7.8898165 -0.74322498 4.2396142 -389.38801 0 70300 -389.38803 -389.38803 0.034691444 0.021031448 0.037442384 0.0456005 -389.38803 0 70400 -389.38803 -389.38803 0.029659713 0.029069246 0.030840224 0.029069669 -389.38803 0 70500 -389.38803 -389.38803 0.0031159053 -0.0042444675 -0.0053744987 0.018966682 -389.38803 0 70600 -389.38803 -389.38803 -0.0020706258 -0.002028296 -0.002078581 -0.0021050004 -389.38803 0 70700 -389.38803 -389.38803 1.1057789e-08 -6.2563834e-08 7.7900609e-08 1.7836593e-08 -389.38803 0 70800 -389.38803 -389.38803 9.7092881e-09 1.0983204e-08 1.7943904e-08 2.0075663e-10 -389.38803 0 70850 -389.38803 -389.38803 5.0131434e-09 -6.430374e-09 6.8403473e-09 1.4629457e-08 -389.38803 0 Loop time of 0.370033 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 = -389.388012257 -389.388028935 -389.388028935 Force two-norm initial, final = 0.0147232 2.15328e-11 Force max component initial, final = 0.0095402 1.76894e-11 Final line search alpha, max atom move = 1 1.76894e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3145 | 0.3145 | 0.3145 | 0.0 | 84.99 Neigh | 0.0044212 | 0.0044212 | 0.0044212 | 0.0 | 1.19 Comm | 0.012092 | 0.012092 | 0.012092 | 0.0 | 3.27 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.13 Other | | 0.03843 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 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 : 70850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70850 -389.38622 -389.38622 -6.3672807 -19.039415 -1.7540484 1.6916213 -389.38622 0 70900 -389.38624 -389.38624 -0.026165436 -0.023218206 -0.052582792 -0.0026953109 -389.38624 0 71000 -389.38624 -389.38624 -0.068518601 -0.040733736 -0.14251517 -0.022306898 -389.38624 0 71100 -389.38624 -389.38624 0.010726062 0.013013927 0.0099726836 0.0091915752 -389.38624 0 71112 -389.38624 -389.38624 0.0049714729 0.0088835748 -0.00072385939 0.0067547032 -389.38624 0 Loop time of 0.183416 on 1 procs for 262 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 = -389.386220587 -389.386237839 -389.386237839 Force two-norm initial, final = 0.025358 1.81645e-05 Force max component initial, final = 0.023022 1.07419e-05 Final line search alpha, max atom move = 1 1.07419e-05 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15174 | 0.15174 | 0.15174 | 0.0 | 82.73 Neigh | 0.0052304 | 0.0052304 | 0.0052304 | 0.0 | 2.85 Comm | 0.0063272 | 0.0063272 | 0.0063272 | 0.0 | 3.45 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.03 Modify | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.15 Other | | 0.01979 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14468 ave 14468 max 14468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14468 Ave neighs/atom = 124.724 Neighbor list builds = 16 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 : 71112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71112 -389.38448 -389.38448 -12.951826 -33.686452 -3.1215146 -2.0475108 -389.38448 0 71200 -389.3845 -389.3845 -0.0053825693 -0.16294219 -0.064461961 0.21125644 -389.3845 0 71300 -389.3845 -389.3845 0.029798901 0.099752504 0.027681266 -0.038037066 -389.3845 0 71400 -389.3845 -389.3845 -0.0066044339 -0.062974335 -0.0024542606 0.045615294 -389.3845 0 71500 -389.3845 -389.3845 -0.0025173542 0.038232033 -0.024866527 -0.020917568 -389.3845 0 71584 -389.3845 -389.3845 -0.0002496194 -0.00034863625 0.00067896397 -0.0010791859 -389.3845 0 Loop time of 0.293258 on 1 procs for 472 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 = -389.384479687 -389.384499079 -389.384499079 Force two-norm initial, final = 0.042374 1.62552e-06 Force max component initial, final = 0.0407324 1.30488e-06 Final line search alpha, max atom move = 1 1.30488e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24942 | 0.24942 | 0.24942 | 0.0 | 85.05 Neigh | 0.002449 | 0.002449 | 0.002449 | 0.0 | 0.84 Comm | 0.0096955 | 0.0096955 | 0.0096955 | 0.0 | 3.31 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.14 Other | | 0.03119 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14468 ave 14468 max 14468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14468 Ave neighs/atom = 124.724 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 : 71584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71584 -389.38286 -389.38286 -20.312194 -49.856843 -4.6682329 -6.411505 -389.38286 0 71600 -389.38288 -389.38288 -0.17410228 -1.3670379 -0.43591366 1.2806447 -389.38288 0 71700 -389.38289 -389.38289 0.31802867 -0.047037491 0.9317705 0.069352991 -389.38289 0 71800 -389.38289 -389.38289 0.098826006 0.046051389 0.14562975 0.10479688 -389.38289 0 71900 -389.38289 -389.38289 0.039375566 0.087823805 0.076930559 -0.046627668 -389.38289 0 72000 -389.38289 -389.38289 0.0036694552 0.0048049115 0.0020423655 0.0041610885 -389.38289 0 72085 -389.38289 -389.38289 2.7628529e-05 8.584305e-05 -2.1584764e-05 1.8627301e-05 -389.38289 0 Loop time of 0.331365 on 1 procs for 501 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 = -389.382862051 -389.382885729 -389.382885729 Force two-norm initial, final = 0.0621366 1.38362e-07 Force max component initial, final = 0.0602834 1.03797e-07 Final line search alpha, max atom move = 1 1.03797e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27969 | 0.27969 | 0.27969 | 0.0 | 84.41 Neigh | 0.0043888 | 0.0043888 | 0.0043888 | 0.0 | 1.32 Comm | 0.011016 | 0.011016 | 0.011016 | 0.0 | 3.32 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.03 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.14 Other | | 0.03571 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14468 ave 14468 max 14468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14468 Ave neighs/atom = 124.724 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 : 72085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72085 -389.38145 -389.38145 -27.418301 -65.340817 -6.2001958 -10.71389 -389.38145 0 72100 -389.38147 -389.38147 -1.4398296 -3.1823312 4.4869786 -5.6241363 -389.38147 0 72200 -389.38148 -389.38148 0.014140931 0.021470991 -0.00031315635 0.021264959 -389.38148 0 72300 -389.38148 -389.38148 0.02861014 0.024861152 0.055163486 0.0058057824 -389.38148 0 72317 -389.38148 -389.38148 -0.0041073016 -0.0055850166 -0.00032287735 -0.0064140108 -389.38148 0 Loop time of 0.147291 on 1 procs for 232 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 = -389.381446986 -389.381476692 -389.381476692 Force two-norm initial, final = 0.0813909 1.11043e-05 Force max component initial, final = 0.079002 7.75476e-06 Final line search alpha, max atom move = 1 7.75476e-06 Iterations, force evaluations = 232 463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12564 | 0.12564 | 0.12564 | 0.0 | 85.30 Neigh | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.62 Comm | 0.0047753 | 0.0047753 | 0.0047753 | 0.0 | 3.24 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.03 Modify | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.15 Other | | 0.0157 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 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 : 72317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72317 -389.38031 -389.38031 -33.475885 -78.433953 -7.5524967 -14.441203 -389.38031 0 72400 -389.38035 -389.38035 1.4955761 1.0504328 2.7204712 0.71582429 -389.38035 0 72500 -389.38035 -389.38035 -0.00032620859 0.00034568532 -0.00065391921 -0.00067039187 -389.38035 0 72600 -389.38035 -389.38035 0.00013811573 0.00010102796 0.00012762553 0.00018569371 -389.38035 0 72617 -389.38035 -389.38035 -4.110199e-05 1.2778116e-05 -0.00010628791 -2.9796174e-05 -389.38035 0 Loop time of 0.194469 on 1 procs for 300 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 = -389.380309988 -389.380346181 -389.380346181 Force two-norm initial, final = 0.0978034 1.54099e-07 Force max component initial, final = 0.0948268 1.28486e-07 Final line search alpha, max atom move = 1 1.28486e-07 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16185 | 0.16185 | 0.16185 | 0.0 | 83.22 Neigh | 0.0050495 | 0.0050495 | 0.0050495 | 0.0 | 2.60 Comm | 0.0065835 | 0.0065835 | 0.0065835 | 0.0 | 3.39 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.03 Modify | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.15 Other | | 0.02064 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 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 : 72617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72617 -389.37951 -389.37951 -37.988628 -88.087277 -8.6217383 -17.256869 -389.37951 0 72700 -389.37955 -389.37955 -0.17382861 -0.11407329 -0.2504373 -0.15697524 -389.37955 0 72800 -389.37955 -389.37955 0.2247114 0.253948 0.2298706 0.1903156 -389.37955 0 72861 -389.37955 -389.37955 -0.002398536 -0.0025076957 -0.0022744884 -0.002413424 -389.37955 0 Loop time of 0.157951 on 1 procs for 244 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 = -389.379513147 -389.379554793 -389.379554793 Force two-norm initial, final = 0.109967 5.26157e-06 Force max component initial, final = 0.10649 3.03166e-06 Final line search alpha, max atom move = 1 3.03166e-06 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13168 | 0.13168 | 0.13168 | 0.0 | 83.37 Neigh | 0.0042346 | 0.0042346 | 0.0042346 | 0.0 | 2.68 Comm | 0.0053115 | 0.0053115 | 0.0053115 | 0.0 | 3.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.02 Modify | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.14 Other | | 0.01646 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 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 : 72861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72861 -389.3791 -389.3791 -40.835162 -94.029444 -9.3741176 -19.101924 -389.3791 0 72900 -389.37914 -389.37914 -2.9496685 -5.4033839 -1.9208674 -1.5247542 -389.37914 0 73000 -389.37914 -389.37914 0.03144415 0.21386151 -0.17493208 0.055403017 -389.37914 0 73100 -389.37914 -389.37914 0.28714008 0.11354809 0.42153175 0.32634039 -389.37914 0 73200 -389.37914 -389.37914 0.026211171 0.1025263 -0.11044713 0.086554346 -389.37914 0 73271 -389.37914 -389.37914 0.005961336 0.0061277789 0.005834716 0.0059215133 -389.37914 0 Loop time of 0.245471 on 1 procs for 410 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 = -389.379099186 -389.379144321 -389.379144321 Force two-norm initial, final = 0.117506 1.4887e-05 Force max component initial, final = 0.113664 7.40754e-06 Final line search alpha, max atom move = 1 7.40754e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20915 | 0.20915 | 0.20915 | 0.0 | 85.20 Neigh | 0.0024734 | 0.0024734 | 0.0024734 | 0.0 | 1.01 Comm | 0.0080502 | 0.0080502 | 0.0080502 | 0.0 | 3.28 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.15 Other | | 0.02537 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 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 : 73271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73271 -389.37909 -389.37909 -42.126333 -96.515143 -9.8125369 -20.051319 -389.37909 0 73300 -389.37913 -389.37913 1.1291197 0.948563 1.3084321 1.130364 -389.37913 0 73400 -389.37914 -389.37914 0.060549646 0.057022393 0.061086009 0.063540538 -389.37914 0 73457 -389.37914 -389.37914 -0.016960429 -0.035574705 -0.019927225 0.0046206429 -389.37914 0 Loop time of 0.113786 on 1 procs for 186 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.379090264 -389.37913667 -389.37913667 Force two-norm initial, final = 0.120725 6.70523e-05 Force max component initial, final = 0.116659 4.30007e-05 Final line search alpha, max atom move = 1 4.30007e-05 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095158 | 0.095158 | 0.095158 | 0.0 | 83.63 Neigh | 0.003082 | 0.003082 | 0.003082 | 0.0 | 2.71 Comm | 0.0037477 | 0.0037477 | 0.0037477 | 0.0 | 3.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.02 Modify | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.13 Other | | 0.01162 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 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 : 73457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73457 -389.37949 -389.37949 -42.178874 -96.1904 -10.027122 -20.319101 -389.37949 0 73500 -389.37953 -389.37953 1.0664776 1.1391459 1.0578714 1.0024153 -389.37953 0 73600 -389.37954 -389.37954 -0.13583746 -0.037216408 -0.14073174 -0.22956423 -389.37954 0 73637 -389.37954 -389.37954 -0.0023481274 0.016224697 0.0020732009 -0.02534228 -389.37954 0 Loop time of 0.112898 on 1 procs for 180 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 = -389.379489869 -389.379535858 -389.379535858 Force two-norm initial, final = 0.120446 3.93764e-05 Force max component initial, final = 0.116256 3.0627e-05 Final line search alpha, max atom move = 1 3.0627e-05 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096121 | 0.096121 | 0.096121 | 0.0 | 85.14 Neigh | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.85 Comm | 0.0036502 | 0.0036502 | 0.0036502 | 0.0 | 3.23 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.04 Modify | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.15 Other | | 0.01195 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 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 : 73637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73637 -389.38029 -389.38029 -41.237092 -93.591342 -9.9936865 -20.126246 -389.38029 0 73700 -389.38033 -389.38033 -2.1110018 -1.0766811 -2.565511 -2.6908132 -389.38033 0 73800 -389.38033 -389.38033 -0.11436941 -0.13155552 -0.15895247 -0.052600249 -389.38033 0 73900 -389.38033 -389.38033 -0.046364706 -0.080260064 0.044835215 -0.10366927 -389.38033 0 74000 -389.38033 -389.38033 0.0098047088 -0.1163121 0.28583517 -0.14010894 -389.38033 0 74100 -389.38033 -389.38033 -1.6866803e-06 -0.00020797759 -5.0095834e-05 0.00025301338 -389.38033 0 74200 -389.38033 -389.38033 3.2521737e-06 -9.846663e-06 4.054613e-05 -2.0942946e-05 -389.38033 0 74242 -389.38033 -389.38033 4.5471244e-07 -1.3314742e-05 3.9725566e-06 1.0706322e-05 -389.38033 0 Loop time of 0.349663 on 1 procs for 605 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 = -389.380287623 -389.380331528 -389.380331528 Force two-norm initial, final = 0.117343 2.12879e-08 Force max component initial, final = 0.113105 1.60914e-08 Final line search alpha, max atom move = 1 1.60914e-08 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29796 | 0.29796 | 0.29796 | 0.0 | 85.21 Neigh | 0.0040505 | 0.0040505 | 0.0040505 | 0.0 | 1.16 Comm | 0.011385 | 0.011385 | 0.011385 | 0.0 | 3.26 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.14 Other | | 0.03569 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 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 : 74242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74242 -389.38146 -389.38146 -39.658575 -89.529358 -9.840622 -19.605746 -389.38146 0 74300 -389.3815 -389.3815 -1.6781156 -2.7718371 -0.75562424 -1.5068854 -389.3815 0 74400 -389.3815 -389.3815 -0.27102094 0.025165251 -0.35375443 -0.48447364 -389.3815 0 74500 -389.3815 -389.3815 -0.31894584 -0.20507183 -0.86780812 0.11604243 -389.3815 0 74600 -389.3815 -389.3815 -0.0063435518 0.089264072 -0.031256062 -0.077038665 -389.3815 0 74700 -389.3815 -389.3815 -0.041937261 -0.057744883 -0.038298054 -0.029768845 -389.3815 0 74800 -389.3815 -389.3815 -0.060126747 -0.077600978 -0.059296791 -0.043482473 -389.3815 0 74900 -389.3815 -389.3815 -0.074485998 -0.14979412 0.0059662356 -0.079630111 -389.3815 0 75000 -389.3815 -389.3815 -0.0012553201 0.00058648846 -0.0059410676 0.0015886187 -389.3815 0 75053 -389.3815 -389.3815 -0.0006209097 0.0003510756 -0.00079512744 -0.0014186772 -389.3815 0 Loop time of 0.472553 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381461533 -389.381502739 -389.381502739 Force two-norm initial, final = 0.112428 2.34501e-06 Force max component initial, final = 0.108187 1.71424e-06 Final line search alpha, max atom move = 1 1.71424e-06 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40613 | 0.40613 | 0.40613 | 0.0 | 85.94 Neigh | 0.0018661 | 0.0018661 | 0.0018661 | 0.0 | 0.39 Comm | 0.015089 | 0.015089 | 0.015089 | 0.0 | 3.19 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.14 Other | | 0.04866 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 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 : 75053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75053 -389.38298 -389.38298 -37.686151 -84.465135 -9.5907494 -19.002567 -389.38298 0 75100 -389.38302 -389.38302 -0.1687665 0.23190443 -0.54101957 -0.19718434 -389.38302 0 75200 -389.38302 -389.38302 -0.038005051 -0.067705381 0.055528315 -0.10183809 -389.38302 0 75300 -389.38302 -389.38302 -0.0016338834 -0.0023985307 0.0019721287 -0.0044752481 -389.38302 0 75318 -389.38302 -389.38302 0.0072828697 0.0012730422 0.0088949914 0.011680575 -389.38302 0 Loop time of 0.16205 on 1 procs for 265 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 = -389.382983173 -389.383021308 -389.383021308 Force two-norm initial, final = 0.106307 2.22058e-05 Force max component initial, final = 0.10206 1.4113e-05 Final line search alpha, max atom move = 1 1.4113e-05 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1373 | 0.1373 | 0.1373 | 0.0 | 84.72 Neigh | 0.0022292 | 0.0022292 | 0.0022292 | 0.0 | 1.38 Comm | 0.0052714 | 0.0052714 | 0.0052714 | 0.0 | 3.25 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.03 Modify | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.14 Other | | 0.01697 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 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 : 75318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75318 -389.38482 -389.38482 -35.507518 -78.845225 -9.273583 -18.403745 -389.38482 0 75400 -389.38485 -389.38485 -0.0089983143 0.011775262 -0.076475387 0.037705182 -389.38485 0 75500 -389.38485 -389.38485 -0.039161316 -0.02107805 -0.074128311 -0.022277586 -389.38485 0 75600 -389.38485 -389.38485 -0.00018791704 -0.0011137372 0.0019899037 -0.0014399176 -389.38485 0 75610 -389.38485 -389.38485 0.00093173513 0.0010308669 0.0009041342 0.00086020433 -389.38485 0 Loop time of 0.181199 on 1 procs for 292 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 = -389.384819494 -389.384854453 -389.384854453 Force two-norm initial, final = 0.0995333 1.99061e-06 Force max component initial, final = 0.0952626 1.24555e-06 Final line search alpha, max atom move = 1 1.24555e-06 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15372 | 0.15372 | 0.15372 | 0.0 | 84.84 Neigh | 0.0021305 | 0.0021305 | 0.0021305 | 0.0 | 1.18 Comm | 0.00599 | 0.00599 | 0.00599 | 0.0 | 3.31 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.03 Modify | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.15 Other | | 0.01903 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 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 : 75610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75610 -389.38693 -389.38693 -33.29561 -72.995232 -8.9468188 -17.944779 -389.38693 0 75700 -389.38697 -389.38697 0.81454271 0.31695767 1.5502444 0.57642603 -389.38697 0 75800 -389.38697 -389.38697 0.5487466 0.50567311 0.92425135 0.21631533 -389.38697 0 75900 -389.38697 -389.38697 0.19195112 0.043004757 0.21446121 0.31838739 -389.38697 0 76000 -389.38697 -389.38697 -0.00092161148 0.024300663 0.038281638 -0.065347136 -389.38697 0 76100 -389.38697 -389.38697 -5.279247e-05 0.00037623905 -0.00084799713 0.00031338067 -389.38697 0 76121 -389.38697 -389.38697 -3.2907182e-05 -0.00012270167 0.00016534404 -0.00014136392 -389.38697 0 Loop time of 0.307099 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 = -389.386934777 -389.386966745 -389.386966745 Force two-norm initial, final = 0.0925397 3.35909e-07 Force max component initial, final = 0.0881888 1.99739e-07 Final line search alpha, max atom move = 1 1.99739e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26184 | 0.26184 | 0.26184 | 0.0 | 85.26 Neigh | 0.0028195 | 0.0028195 | 0.0028195 | 0.0 | 0.92 Comm | 0.010099 | 0.010099 | 0.010099 | 0.0 | 3.29 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.03 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.14 Other | | 0.0318 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 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 : 76121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76121 -389.38929 -389.38929 -31.132125 -67.142312 -8.6063504 -17.647713 -389.38929 0 76200 -389.38932 -389.38932 -0.78353246 -0.78080907 -0.24537212 -1.3244162 -389.38932 0 76300 -389.38932 -389.38932 0.33308904 0.29033939 0.29097118 0.41795654 -389.38932 0 76400 -389.38932 -389.38932 0.092166242 0.0039919302 0.069609295 0.2028975 -389.38932 0 76500 -389.38932 -389.38932 0.019277663 0.023574657 0.018038905 0.016219428 -389.38932 0 76600 -389.38932 -389.38932 0.00015439304 0.00098576342 -0.00010904896 -0.00041353534 -389.38932 0 76687 -389.38932 -389.38932 -9.7887801e-07 -7.112234e-06 1.4163905e-07 4.0339609e-06 -389.38932 0 Loop time of 0.336694 on 1 procs for 566 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 = -389.389292331 -389.38932147 -389.38932147 Force two-norm initial, final = 0.0856064 1.54336e-08 Force max component initial, final = 0.0811128 8.59229e-09 Final line search alpha, max atom move = 1 8.59229e-09 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28722 | 0.28722 | 0.28722 | 0.0 | 85.31 Neigh | 0.0031056 | 0.0031056 | 0.0031056 | 0.0 | 0.92 Comm | 0.011255 | 0.011255 | 0.011255 | 0.0 | 3.34 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.15 Other | | 0.03454 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 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 : 76687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76687 -389.39186 -389.39186 -29.091074 -61.442234 -8.2731824 -17.557807 -389.39186 0 76700 -389.39188 -389.39188 5.3049602 11.875241 4.5635898 -0.52395049 -389.39188 0 76800 -389.39188 -389.39188 0.0051471224 0.0021690246 0.010338222 0.0029341207 -389.39188 0 76900 -389.39188 -389.39188 -0.0019118308 0.0021340354 -0.0014666855 -0.0064028421 -389.39188 0 77000 -389.39188 -389.39188 -0.00036128289 0.00047888323 -0.00059339473 -0.00096933716 -389.39188 0 77100 -389.39188 -389.39188 -1.0915686e-06 -7.3752024e-06 3.105005e-05 -2.6949553e-05 -389.39188 0 77128 -389.39188 -389.39188 -6.6885251e-08 1.1822021e-06 4.3069793e-07 -1.8135558e-06 -389.39188 0 Loop time of 0.272793 on 1 procs for 441 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 = -389.391855013 -389.391881566 -389.391881566 Force two-norm initial, final = 0.0789452 3.07881e-09 Force max component initial, final = 0.0742226 2.19071e-09 Final line search alpha, max atom move = 1 2.19071e-09 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23308 | 0.23308 | 0.23308 | 0.0 | 85.44 Neigh | 0.0017931 | 0.0017931 | 0.0017931 | 0.0 | 0.66 Comm | 0.0088503 | 0.0088503 | 0.0088503 | 0.0 | 3.24 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.14 Other | | 0.0286 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 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 : 77128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77128 -389.39459 -389.39459 -27.212557 -55.999093 -7.9563221 -17.682254 -389.39459 0 77200 -389.39461 -389.39461 -0.045802595 0.24772517 -0.090406294 -0.29472666 -389.39461 0 77300 -389.39461 -389.39461 -0.015331468 0.21683676 0.063123998 -0.32595516 -389.39461 0 77400 -389.39461 -389.39461 0.045097231 -0.16376391 -0.10200969 0.40106529 -389.39461 0 77500 -389.39461 -389.39461 -0.00045662244 -0.0054931605 -0.018986279 0.023109572 -389.39461 0 77591 -389.39461 -389.39461 0.0027181084 0.0026170539 0.0027538192 0.0027834521 -389.39461 0 Loop time of 0.288949 on 1 procs for 463 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 = -389.394586012 -389.394610233 -389.394610233 Force two-norm initial, final = 0.0726996 5.69227e-06 Force max component initial, final = 0.0676438 3.36215e-06 Final line search alpha, max atom move = 1 3.36215e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24554 | 0.24554 | 0.24554 | 0.0 | 84.98 Neigh | 0.0035439 | 0.0035439 | 0.0035439 | 0.0 | 1.23 Comm | 0.0093741 | 0.0093741 | 0.0093741 | 0.0 | 3.24 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.14 Other | | 0.03002 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 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 : 77591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77591 -389.39745 -389.39745 -25.512048 -50.871955 -7.657418 -18.006771 -389.39745 0 77600 -389.39747 -389.39747 -9.5307639 -4.2737522 -13.423816 -10.894723 -389.39747 0 77700 -389.39747 -389.39747 1.2159296 2.4892579 -0.10601926 1.2645501 -389.39747 0 77800 -389.39747 -389.39747 0.74021926 0.17365653 1.5292021 0.51779916 -389.39747 0 77900 -389.39747 -389.39747 0.32305187 0.51794953 -0.038386976 0.48959307 -389.39747 0 78000 -389.39747 -389.39747 -0.015587421 -0.011696572 -0.028333838 -0.0067318518 -389.39747 0 78038 -389.39747 -389.39747 -0.023609136 -0.026518898 -0.017442991 -0.02686552 -389.39747 0 Loop time of 0.291495 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 = -389.397449197 -389.397471331 -389.397471331 Force two-norm initial, final = 0.0669567 5.09566e-05 Force max component initial, final = 0.0614476 3.24497e-05 Final line search alpha, max atom move = 1 3.24497e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24717 | 0.24717 | 0.24717 | 0.0 | 84.79 Neigh | 0.0025694 | 0.0025694 | 0.0025694 | 0.0 | 0.88 Comm | 0.0096636 | 0.0096636 | 0.0096636 | 0.0 | 3.32 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.03 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.14 Other | | 0.03158 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 78038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78038 -389.40041 -389.40041 -24.022945 -46.126496 -7.4030421 -18.539297 -389.40041 0 78100 -389.40043 -389.40043 2.4945037 0.264098 3.6704657 3.5489474 -389.40043 0 78200 -389.40043 -389.40043 0.012507138 0.088836241 -0.57941935 0.52810452 -389.40043 0 78300 -389.40043 -389.40043 0.16500198 0.083292206 0.31749748 0.094216261 -389.40043 0 78400 -389.40043 -389.40043 -0.029727736 -0.023456748 -0.036743875 -0.028982586 -389.40043 0 78464 -389.40043 -389.40043 -7.0733883e-05 0.00012944837 0.00029683709 -0.00063848711 -389.40043 0 Loop time of 0.263232 on 1 procs for 426 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 = -389.40040934 -389.400429633 -389.400429633 Force two-norm initial, final = 0.0618259 1.49245e-06 Force max component initial, final = 0.0557133 7.7117e-07 Final line search alpha, max atom move = 1 7.7117e-07 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22497 | 0.22497 | 0.22497 | 0.0 | 85.47 Neigh | 0.0012133 | 0.0012133 | 0.0012133 | 0.0 | 0.46 Comm | 0.0091729 | 0.0091729 | 0.0091729 | 0.0 | 3.48 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.14 Other | | 0.02745 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 78464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78464 -389.40343 -389.40343 -22.654178 -41.684911 -7.1305208 -19.147102 -389.40343 0 78500 -389.40345 -389.40345 0.36692071 -0.053488803 0.088114688 1.0661363 -389.40345 0 78600 -389.40345 -389.40345 0.034631943 0.036679961 0.12752761 -0.060311741 -389.40345 0 78700 -389.40345 -389.40345 0.052837982 0.12714586 0.028392634 0.0029754563 -389.40345 0 78800 -389.40345 -389.40345 0.096319347 0.097996467 0.067317269 0.1236443 -389.40345 0 78900 -389.40345 -389.40345 0.045730521 0.029791508 0.023903814 0.083496241 -389.40345 0 78983 -389.40345 -389.40345 0.0002979953 -0.00073998962 0.00070540215 0.00092857339 -389.40345 0 Loop time of 0.301599 on 1 procs for 519 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 = -389.403432363 -389.403450976 -389.403450976 Force two-norm initial, final = 0.0571824 5.49068e-06 Force max component initial, final = 0.0503465 1.43737e-06 Final line search alpha, max atom move = 1 1.43737e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25967 | 0.25967 | 0.25967 | 0.0 | 86.10 Neigh | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.21 Comm | 0.0096858 | 0.0096858 | 0.0096858 | 0.0 | 3.21 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.13 Other | | 0.03113 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 78983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78983 -389.40649 -389.40649 -21.459307 -37.626539 -6.8910298 -19.860351 -389.40649 0 79000 -389.4065 -389.4065 0.21911194 -0.55793831 0.75855976 0.45671437 -389.4065 0 79100 -389.4065 -389.4065 0.98207402 2.1348458 0.63723163 0.17414463 -389.4065 0 79200 -389.4065 -389.4065 0.37734591 0.32264385 0.52811283 0.28128106 -389.4065 0 79300 -389.4065 -389.4065 0.44608457 0.20475307 0.50075333 0.63274731 -389.4065 0 79400 -389.4065 -389.4065 -0.00013453546 -0.0046762743 0.0013702843 0.0029023836 -389.4065 0 79500 -389.4065 -389.4065 -0.00016905165 -0.00016704573 -0.00017754593 -0.00016256328 -389.4065 0 79600 -389.4065 -389.4065 -1.1835903e-08 1.0610648e-08 9.4107211e-08 -1.4022557e-07 -389.4065 0 79700 -389.4065 -389.4065 -1.09724e-08 -8.6732947e-09 -1.6577826e-08 -7.6660785e-09 -389.4065 0 79723 -389.4065 -389.4065 9.9287992e-08 1.5640089e-07 8.0332627e-08 6.1130464e-08 -389.4065 0 Loop time of 0.458252 on 1 procs for 740 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 = -389.406485226 -389.406502355 -389.406502355 Force two-norm initial, final = 0.0531543 2.25081e-10 Force max component initial, final = 0.0454431 1.88892e-10 Final line search alpha, max atom move = 1 1.88892e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3924 | 0.3924 | 0.3924 | 0.0 | 85.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015095 | 0.015095 | 0.015095 | 0.0 | 3.29 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.14 Other | | 0.04996 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 79723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79723 -389.40954 -389.40954 -20.386109 -33.903447 -6.6624807 -20.5924 -389.40954 0 79800 -389.40955 -389.40955 -0.18553667 0.53473406 0.018718125 -1.1100622 -389.40955 0 79900 -389.40955 -389.40955 0.0090832112 0.089082756 -0.072464402 0.01063128 -389.40955 0 80000 -389.40955 -389.40955 0.00066073934 -0.0020651013 -0.0021810112 0.0062283305 -389.40955 0 80100 -389.40955 -389.40955 0.0090322975 0.0071818945 0.010450066 0.0094649324 -389.40955 0 80200 -389.40955 -389.40955 6.772567e-06 7.6101825e-06 7.5984524e-06 5.1090663e-06 -389.40955 0 80300 -389.40955 -389.40955 1.7595679e-08 7.0347179e-08 5.9266758e-08 -7.6826901e-08 -389.40955 0 80362 -389.40955 -389.40955 1.0793986e-08 9.989314e-09 9.7523826e-09 1.2640261e-08 -389.40955 0 Loop time of 0.383858 on 1 procs for 639 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.40953621 -389.409551979 -389.409551979 Force two-norm initial, final = 0.0496543 2.28434e-11 Force max component initial, final = 0.0409452 1.52654e-11 Final line search alpha, max atom move = 1 1.52654e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33057 | 0.33057 | 0.33057 | 0.0 | 86.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012296 | 0.012296 | 0.012296 | 0.0 | 3.20 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.15 Other | | 0.04033 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 80362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80362 -389.41255 -389.41255 -19.402439 -30.495337 -6.4370549 -21.274925 -389.41255 0 80400 -389.41257 -389.41257 0.53882707 0.79404463 0.27047315 0.55196342 -389.41257 0 80493 -389.41257 -389.41257 0.016877276 0.024385943 -0.00013818485 0.026384069 -389.41257 0 Loop time of 0.083961 on 1 procs for 131 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.412554782 -389.412569296 -389.412569296 Force two-norm initial, final = 0.0466187 4.55493e-05 Force max component initial, final = 0.036828 3.18627e-05 Final line search alpha, max atom move = 1 3.18627e-05 Iterations, force evaluations = 131 262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07112 | 0.07112 | 0.07112 | 0.0 | 84.71 Neigh | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 1.08 Comm | 0.0027628 | 0.0027628 | 0.0027628 | 0.0 | 3.29 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.12 Other | | 0.009057 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 80493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80493 -389.41551 -389.41551 -18.454486 -27.346288 -6.208268 -21.808901 -389.41551 0 80500 -389.41552 -389.41552 0.27156402 0.12867145 0.63786895 0.048151648 -389.41552 0 80600 -389.41553 -389.41553 0.095667284 0.22440373 0.10652091 -0.043922791 -389.41553 0 80695 -389.41553 -389.41553 0.0033304288 0.012377414 0.0017208089 -0.0041069366 -389.41553 0 Loop time of 0.11809 on 1 procs for 202 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.41551172 -389.415525025 -389.415525025 Force two-norm initial, final = 0.0439077 1.59947e-05 Force max component initial, final = 0.0330239 1.49471e-05 Final line search alpha, max atom move = 1 1.49471e-05 Iterations, force evaluations = 202 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10061 | 0.10061 | 0.10061 | 0.0 | 85.19 Neigh | 0.001281 | 0.001281 | 0.001281 | 0.0 | 1.08 Comm | 0.003886 | 0.003886 | 0.003886 | 0.0 | 3.29 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.13 Other | | 0.01214 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80695 -389.41838 -389.41838 -17.55307 -24.485325 -5.9654315 -22.208454 -389.41838 0 80700 -389.41839 -389.41839 3.2132672 23.301051 -23.38544 9.7241909 -389.41839 0 80800 -389.41839 -389.41839 0.7173424 2.2144257 -0.42537581 0.36297728 -389.41839 0 80900 -389.41839 -389.41839 0.43902636 0.63580827 0.025968988 0.65530183 -389.41839 0 81000 -389.41839 -389.41839 0.249664 0.0013274867 0.3538005 0.39386403 -389.41839 0 81100 -389.41839 -389.41839 0.00084990617 -0.01080949 0.0010271285 0.01233208 -389.41839 0 81200 -389.41839 -389.41839 2.6435236e-06 -4.1395808e-07 -3.7561284e-05 4.5905813e-05 -389.41839 0 81222 -389.41839 -389.41839 5.198825e-06 5.4758212e-06 8.5904034e-06 1.5302504e-06 -389.41839 0 Loop time of 0.330912 on 1 procs for 527 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 = -389.418378991 -389.418391161 -389.418391161 Force two-norm initial, final = 0.0415237 1.31327e-08 Force max component initial, final = 0.0295681 1.03732e-08 Final line search alpha, max atom move = 1 1.03732e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28214 | 0.28214 | 0.28214 | 0.0 | 85.26 Neigh | 0.0019104 | 0.0019104 | 0.0019104 | 0.0 | 0.58 Comm | 0.010916 | 0.010916 | 0.010916 | 0.0 | 3.30 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.03 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.15 Other | | 0.03537 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 81222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81222 -389.42113 -389.42113 -16.618624 -21.841669 -5.7064212 -22.307781 -389.42113 0 81300 -389.42114 -389.42114 -0.060999228 -0.086170914 -0.1713945 0.074567726 -389.42114 0 81400 -389.42114 -389.42114 0.0018507801 0.0011997398 0.0021579782 0.0021946224 -389.42114 0 81500 -389.42114 -389.42114 -1.610792e-06 -1.2774559e-06 1.8237285e-06 -5.3786486e-06 -389.42114 0 81528 -389.42114 -389.42114 -2.01207e-06 -5.5986195e-06 2.0630891e-05 -2.1068481e-05 -389.42114 0 Loop time of 0.202269 on 1 procs for 306 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 = -389.42113 -389.42114101 -389.42114101 Force two-norm initial, final = 0.0392311 3.63145e-08 Force max component initial, final = 0.0269378 2.54412e-08 Final line search alpha, max atom move = 1 2.54412e-08 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17099 | 0.17099 | 0.17099 | 0.0 | 84.54 Neigh | 0.0022051 | 0.0022051 | 0.0022051 | 0.0 | 1.09 Comm | 0.0066969 | 0.0066969 | 0.0066969 | 0.0 | 3.31 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.03 Modify | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.14 Other | | 0.02203 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 81528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81528 -389.42374 -389.42374 -15.624265 -19.368285 -5.41855 -22.085959 -389.42374 0 81600 -389.42375 -389.42375 -1.1972907 -1.7264445 -0.78644802 -1.0789795 -389.42375 0 81700 -389.42375 -389.42375 0.0065366602 -0.0095388343 0.035923766 -0.0067749509 -389.42375 0 81730 -389.42375 -389.42375 0.0020131679 0.0013408207 0.0019542113 0.0027444718 -389.42375 0 Loop time of 0.119784 on 1 procs for 202 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 = -389.423739386 -389.423749213 -389.423749213 Force two-norm initial, final = 0.0369181 1.15018e-05 Force max component initial, final = 0.0266692 3.314e-06 Final line search alpha, max atom move = 1 3.314e-06 Iterations, force evaluations = 202 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10219 | 0.10219 | 0.10219 | 0.0 | 85.31 Neigh | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.73 Comm | 0.0039175 | 0.0039175 | 0.0039175 | 0.0 | 3.27 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.04 Modify | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.13 Other | | 0.01259 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81730 -389.42618 -389.42618 -14.539921 -17.044506 -5.0938892 -21.481369 -389.42618 0 81800 -389.42619 -389.42619 -0.36076129 -0.7060714 -0.025555063 -0.35065741 -389.42619 0 81887 -389.42619 -389.42619 -0.0059887 -0.0069856697 -0.0050340395 -0.0059463907 -389.42619 0 Loop time of 0.102817 on 1 procs for 157 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 = -389.426183187 -389.426191784 -389.426191784 Force two-norm initial, final = 0.0344631 1.27284e-05 Force max component initial, final = 0.0259385 8.43503e-06 Final line search alpha, max atom move = 1 8.43503e-06 Iterations, force evaluations = 157 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086343 | 0.086343 | 0.086343 | 0.0 | 83.98 Neigh | 0.0019097 | 0.0019097 | 0.0019097 | 0.0 | 1.86 Comm | 0.0034158 | 0.0034158 | 0.0034158 | 0.0 | 3.32 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.14 Other | | 0.01099 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 81887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81887 -389.42844 -389.42844 -13.357382 -14.854301 -4.7389433 -20.478902 -389.42844 0 81900 -389.42844 -389.42844 0.97067676 1.2865392 0.45776457 1.1677265 -389.42844 0 82000 -389.42845 -389.42845 0.1380075 0.057099182 0.16030785 0.19661545 -389.42845 0 82100 -389.42845 -389.42845 0.1172044 0.025189459 0.086789673 0.23963407 -389.42845 0 82200 -389.42845 -389.42845 0.024074504 0.022124303 -0.0089028011 0.059002011 -389.42845 0 82300 -389.42845 -389.42845 0.0030734389 0.0092511541 -5.2020938e-05 2.1183577e-05 -389.42845 0 82400 -389.42845 -389.42845 3.6269946e-07 1.6113895e-06 -6.0866951e-06 5.563404e-06 -389.42845 0 82478 -389.42845 -389.42845 2.0994634e-07 1.9950389e-07 2.157654e-07 2.1456973e-07 -389.42845 0 Loop time of 0.368466 on 1 procs for 591 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.428438819 -389.428446159 -389.428446159 Force two-norm initial, final = 0.0317975 5.13254e-10 Force max component initial, final = 0.0247275 2.60521e-10 Final line search alpha, max atom move = 1 2.60521e-10 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31439 | 0.31439 | 0.31439 | 0.0 | 85.32 Neigh | 0.0018759 | 0.0018759 | 0.0018759 | 0.0 | 0.51 Comm | 0.01218 | 0.01218 | 0.01218 | 0.0 | 3.31 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.03 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.14 Other | | 0.03939 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 82478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82478 -389.43049 -389.43049 -12.039277 -12.749357 -4.3286299 -19.039844 -389.43049 0 82500 -389.43049 -389.43049 -0.436178 0.99613522 -2.0668337 -0.23783555 -389.43049 0 82600 -389.43049 -389.43049 -0.061546615 -0.056252723 -0.0037543695 -0.12463275 -389.43049 0 82700 -389.43049 -389.43049 -0.027421021 -0.025657183 -0.027751643 -0.028854237 -389.43049 0 82800 -389.43049 -389.43049 -0.00063051564 -0.00028087871 0.0018791443 -0.0034898125 -389.43049 0 82900 -389.43049 -389.43049 1.5287303e-07 -8.9825954e-07 -1.5609532e-06 2.9178318e-06 -389.43049 0 82915 -389.43049 -389.43049 -2.6099846e-05 -3.0146536e-05 -2.2697504e-05 -2.5455499e-05 -389.43049 0 Loop time of 0.275231 on 1 procs for 437 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 = -389.430485181 -389.430491239 -389.430491239 Force two-norm initial, final = 0.0288057 5.50143e-08 Force max component initial, final = 0.0229894 3.63996e-08 Final line search alpha, max atom move = 1 3.63996e-08 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23353 | 0.23353 | 0.23353 | 0.0 | 84.85 Neigh | 0.0023522 | 0.0023522 | 0.0023522 | 0.0 | 0.85 Comm | 0.0091999 | 0.0091999 | 0.0091999 | 0.0 | 3.34 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.04 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.14 Other | | 0.02967 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 82915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82915 -389.4323 -389.4323 -10.607795 -10.738423 -3.8792311 -17.205731 -389.4323 0 83000 -389.43231 -389.43231 -0.14583452 -0.16486384 -0.18841487 -0.084224851 -389.43231 0 83100 -389.43231 -389.43231 -0.06535429 -0.018309246 0.008540013 -0.18629364 -389.43231 0 83200 -389.43231 -389.43231 -0.020276229 -0.057292025 0.0053016215 -0.008838283 -389.43231 0 83300 -389.43231 -389.43231 -0.0039342388 -0.0032176314 -0.0046315474 -0.0039535375 -389.43231 0 83400 -389.43231 -389.43231 -1.3280109e-05 -3.7200143e-05 6.2926389e-06 -8.932824e-06 -389.43231 0 83500 -389.43231 -389.43231 8.1970175e-10 -3.4157434e-09 -1.5185845e-09 7.3934332e-09 -389.43231 0 83531 -389.43231 -389.43231 -2.9576605e-08 -2.7900574e-08 -2.9915908e-08 -3.0913333e-08 -389.43231 0 Loop time of 0.380695 on 1 procs for 616 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 = -389.432302645 -389.432307428 -389.432307428 Force two-norm initial, final = 0.0255078 6.20583e-11 Force max component initial, final = 0.0207745 3.73254e-11 Final line search alpha, max atom move = 1 3.73254e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32463 | 0.32463 | 0.32463 | 0.0 | 85.27 Neigh | 0.0022452 | 0.0022452 | 0.0022452 | 0.0 | 0.59 Comm | 0.012587 | 0.012587 | 0.012587 | 0.0 | 3.31 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.03 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.13 Other | | 0.04062 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 83531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83531 -389.43387 -389.43387 -9.0702047 -8.8067597 -3.386877 -15.016977 -389.43387 0 83600 -389.43388 -389.43388 0.2142473 0.18137459 0.071701411 0.3896659 -389.43388 0 83700 -389.43388 -389.43388 0.28348741 0.44127905 -0.14459823 0.5537814 -389.43388 0 83800 -389.43388 -389.43388 0.10100943 0.15232353 0.13720077 0.013503975 -389.43388 0 83900 -389.43388 -389.43388 -0.019991678 0.050874107 -0.2695762 0.15872705 -389.43388 0 83935 -389.43388 -389.43388 0.027395813 0.029188735 0.018258556 0.034740147 -389.43388 0 Loop time of 0.271811 on 1 procs for 404 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.433873082 -389.433876648 -389.433876648 Force two-norm initial, final = 0.0219113 5.92125e-05 Force max component initial, final = 0.0181314 4.19453e-05 Final line search alpha, max atom move = 1 4.19453e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2301 | 0.2301 | 0.2301 | 0.0 | 84.66 Neigh | 0.0024331 | 0.0024331 | 0.0024331 | 0.0 | 0.90 Comm | 0.0090086 | 0.0090086 | 0.0090086 | 0.0 | 3.31 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.04 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.15 Other | | 0.02975 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 83935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83935 -389.43518 -389.43518 -7.4246269 -6.926475 -2.8375559 -12.50985 -389.43518 0 84000 -389.43518 -389.43518 0.62058799 0.62090094 0.67326796 0.56759506 -389.43518 0 84100 -389.43518 -389.43518 0.0048588787 -0.037625412 0.069842024 -0.017639976 -389.43518 0 84200 -389.43518 -389.43518 -0.10064081 -0.093951395 -0.12614116 -0.081829884 -389.43518 0 84300 -389.43518 -389.43518 0.041025601 0.025577336 0.018251868 0.079247599 -389.43518 0 84336 -389.43518 -389.43518 0.0028314345 0.0027590528 0.0029228391 0.0028124115 -389.43518 0 Loop time of 0.263097 on 1 procs for 401 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 = -389.435179872 -389.435182326 -389.435182326 Force two-norm initial, final = 0.0180187 6.54901e-06 Force max component initial, final = 0.0151041 3.52892e-06 Final line search alpha, max atom move = 1 3.52892e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22219 | 0.22219 | 0.22219 | 0.0 | 84.45 Neigh | 0.0012796 | 0.0012796 | 0.0012796 | 0.0 | 0.49 Comm | 0.010725 | 0.010725 | 0.010725 | 0.0 | 4.08 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.15 Other | | 0.02843 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84336 -389.43621 -389.43621 -5.7766174 -5.1849491 -2.2858266 -9.8590766 -389.43621 0 84400 -389.43621 -389.43621 0.0021832934 0.0014342498 0.0037333796 0.0013822507 -389.43621 0 84500 -389.43621 -389.43621 1.3587798e-06 -2.6136841e-06 -7.999362e-06 1.4689385e-05 -389.43621 0 84600 -389.43621 -389.43621 -8.02274e-10 -5.1800051e-08 5.7045836e-08 -7.6526069e-09 -389.43621 0 84601 -389.43621 -389.43621 7.6602548e-08 7.5082776e-08 7.9095854e-08 7.5629014e-08 -389.43621 0 Loop time of 0.183563 on 1 procs for 265 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 = -389.436207838 -389.436209351 -389.436209351 Force two-norm initial, final = 0.0140591 1.60669e-10 Force max component initial, final = 0.0119035 9.54964e-11 Final line search alpha, max atom move = 1 9.54964e-11 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15503 | 0.15503 | 0.15503 | 0.0 | 84.45 Neigh | 0.001632 | 0.001632 | 0.001632 | 0.0 | 0.89 Comm | 0.0061097 | 0.0061097 | 0.0061097 | 0.0 | 3.33 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.03 Modify | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.16 Other | | 0.02046 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84601 -389.43694 -389.43694 -4.0774639 -3.5057521 -1.6903468 -7.0362928 -389.43694 0 84700 -389.43694 -389.43694 -0.010117336 -0.012026123 -0.010279958 -0.0080459282 -389.43694 0 84753 -389.43694 -389.43694 0.00014123955 9.2378327e-05 0.00047780083 -0.00014646052 -389.43694 0 Loop time of 0.115099 on 1 procs for 152 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 = -389.436943258 -389.436944027 -389.436944027 Force two-norm initial, final = 0.00994608 6.61418e-07 Force max component initial, final = 0.0084953 5.7687e-07 Final line search alpha, max atom move = 1 5.7687e-07 Iterations, force evaluations = 152 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096801 | 0.096801 | 0.096801 | 0.0 | 84.10 Neigh | 0.001251 | 0.001251 | 0.001251 | 0.0 | 1.09 Comm | 0.0038431 | 0.0038431 | 0.0038431 | 0.0 | 3.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.15 Other | | 0.01301 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 84753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84753 -389.43737 -389.43737 -2.3577241 -1.9063189 -1.06093 -4.1059235 -389.43737 0 84800 -389.43737 -389.43737 0.25299738 0.23738168 0.097046103 0.42456435 -389.43737 0 84871 -389.43737 -389.43737 -0.0042143243 -0.004233168 -0.0033883451 -0.0050214596 -389.43737 0 Loop time of 0.0858729 on 1 procs for 118 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 = -389.437373784 -389.437374046 -389.437374046 Force two-norm initial, final = 0.00575449 1.04693e-05 Force max component initial, final = 0.00495728 6.06265e-06 Final line search alpha, max atom move = 1 6.06265e-06 Iterations, force evaluations = 118 236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073143 | 0.073143 | 0.073143 | 0.0 | 85.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028539 | 0.0028539 | 0.0028539 | 0.0 | 3.32 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.14 Other | | 0.00973 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 84871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84871 -389.43749 -389.43749 -0.62734997 -0.38684721 -0.40409705 -1.0911056 -389.43749 0 84900 -389.43749 -389.43749 0.022034401 0.02194563 0.023590276 0.020567298 -389.43749 0 85000 -389.43749 -389.43749 0.00019943323 0.00024628955 0.00035026934 1.7407898e-06 -389.43749 0 85100 -389.43749 -389.43749 4.0780352e-07 6.5599971e-07 5.534683e-06 -4.9672722e-06 -389.43749 0 85141 -389.43749 -389.43749 -2.5398868e-06 -3.1122149e-06 -2.4156008e-06 -2.0918447e-06 -389.43749 0 Loop time of 0.186817 on 1 procs for 270 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 = -389.437488488 -389.437488507 -389.437488507 Force two-norm initial, final = 0.00151879 5.41647e-09 Force max component initial, final = 0.00131734 3.75751e-09 Final line search alpha, max atom move = 1 3.75751e-09 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15889 | 0.15889 | 0.15889 | 0.0 | 85.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063381 | 0.0063381 | 0.0063381 | 0.0 | 3.39 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.16 Other | | 0.02126 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:00:52 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 5.72757 7.01481 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 2 1 36 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) = 4.355 | 4.355 | 4.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -389.08716 -389.08716 3113.0025 1327.4344 1327.4344 6684.1386 -389.08716 0 100 -389.57041 -389.57041 43.927946 111.08626 111.08626 -90.38868 -389.57041 0 200 -389.59619 -389.59619 -79.46071 -125.46371 -100.92943 -11.988994 -389.59619 0 300 -389.5982 -389.5982 -6.2358274 -8.8392095 -9.154089 -0.71418377 -389.5982 0 400 -389.5989 -389.5989 -3.3477883 -1.8416543 -2.7249837 -5.4767269 -389.5989 0 500 -389.59891 -389.59891 0.3539624 0.6951359 0.12643707 0.24031425 -389.59891 0 600 -389.59891 -389.59891 0.31675299 0.37074234 0.43301795 0.14649867 -389.59891 0 700 -389.59891 -389.59891 0.56215916 0.71522135 0.9938622 -0.022606057 -389.59891 0 800 -389.59891 -389.59891 0.64471821 0.33912676 1.1372098 0.45781805 -389.59891 0 900 -389.59891 -389.59891 0.19909258 0.380551 0.090005683 0.12672106 -389.59891 0 1000 -389.59891 -389.59891 0.081336882 0.1190425 0.010138222 0.11482993 -389.59891 0 1100 -389.59891 -389.59891 -0.079055793 -0.073962236 -0.08170305 -0.081502093 -389.59891 0 1200 -389.59891 -389.59891 8.3166676e-05 9.4726175e-05 4.8428752e-05 0.0001063451 -389.59891 0 1300 -389.59891 -389.59891 -2.7305611e-06 -2.7891783e-06 -2.5313424e-06 -2.8711625e-06 -389.59891 0 1346 -389.59891 -389.59891 -2.4782057e-06 2.1646839e-06 -2.7693847e-06 -6.8299162e-06 -389.59891 0 Loop time of 0.989841 on 1 procs for 1346 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 = -389.087157409 -389.598907193 -389.598907193 Force two-norm initial, final = 9.01053 9.25429e-09 Force max component initial, final = 8.03708 8.19978e-09 Final line search alpha, max atom move = 1 8.19978e-09 Iterations, force evaluations = 1346 2691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72957 | 0.72957 | 0.72957 | 0.0 | 73.71 Neigh | 0.11864 | 0.11864 | 0.11864 | 0.0 | 11.99 Comm | 0.03916 | 0.03916 | 0.03916 | 0.0 | 3.96 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1022 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14621 ave 14621 max 14621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14621 Ave neighs/atom = 126.043 Neighbor list builds = 303 Dangerous builds = 224 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 : 1346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346 -389.4273 -389.4273 -897.16789 -1030.7539 -1002.8759 -657.87387 -389.4273 0 1400 -389.60999 -389.60999 33.080445 71.216593 49.916058 -21.891316 -389.60999 0 1500 -389.64082 -389.64082 -13.027034 -41.765085 7.7497024 -5.0657186 -389.64082 0 1600 -389.65093 -389.65093 -4.8687313 -13.113365 1.5633352 -3.0561641 -389.65093 0 1700 -389.65096 -389.65096 -0.70198336 -0.16888454 -0.62740474 -1.3096608 -389.65096 0 1800 -389.65096 -389.65096 0.46340549 -1.4026834 -0.30239994 3.0952998 -389.65096 0 1900 -389.65096 -389.65096 0.26636546 -0.6347359 1.5174826 -0.083650298 -389.65096 0 2000 -389.65097 -389.65097 0.92638172 0.99463313 -0.14314394 1.927656 -389.65097 0 2100 -389.65097 -389.65097 -0.67418014 -2.0090527 -1.1286369 1.1151492 -389.65097 0 2200 -389.65097 -389.65097 -2.781284 -2.7821253 -1.3062834 -4.2554433 -389.65097 0 2300 -389.65097 -389.65097 -0.73825334 -0.60205541 -0.65782883 -0.95487577 -389.65097 0 2400 -389.65097 -389.65097 0.079611941 0.24138199 -0.026042256 0.023496088 -389.65097 0 2500 -389.65097 -389.65097 0.0714681 0.19857915 -0.038163388 0.05398854 -389.65097 0 2600 -389.65097 -389.65097 0.033498258 0.12309292 -0.010461458 -0.012136686 -389.65097 0 2700 -389.65097 -389.65097 0.042709343 0.0085058249 0.07951236 0.040109845 -389.65097 0 2800 -389.65097 -389.65097 -0.79264488 -0.64873292 -0.91996048 -0.80924125 -389.65097 0 2891 -389.65097 -389.65097 0.046306041 0.050698219 0.041021495 0.047198409 -389.65097 0 Loop time of 0.917283 on 1 procs for 1545 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.427300549 -389.650968736 -389.650968736 Force two-norm initial, final = 1.9909 0.000114799 Force max component initial, final = 1.24473 6.10414e-05 Final line search alpha, max atom move = 1 6.10414e-05 Iterations, force evaluations = 1545 3089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74092 | 0.74092 | 0.74092 | 0.0 | 80.77 Neigh | 0.047263 | 0.047263 | 0.047263 | 0.0 | 5.15 Comm | 0.033137 | 0.033137 | 0.033137 | 0.0 | 3.61 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09573 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 136 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 : 2891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2891 -389.34689 -389.34689 1154.3414 502.11977 422.33016 2538.5741 -389.34689 0 2900 -389.38135 -389.38135 377.19262 494.99622 542.05381 94.527833 -389.38135 0 3000 -389.4482 -389.4482 241.8356 -165.34096 585.69231 305.15546 -389.4482 0 3100 -389.45201 -389.45201 -12.196201 -73.347727 23.663281 13.095844 -389.45201 0 3200 -389.45213 -389.45213 1.7250071 2.3096526 1.4746347 1.3907339 -389.45213 0 3300 -389.45213 -389.45213 -0.87416303 -0.4346535 -1.4078096 -0.78002598 -389.45213 0 3400 -389.45213 -389.45213 -2.1897716 -1.9626557 -1.18591 -3.420749 -389.45213 0 3500 -389.45213 -389.45213 -0.22481138 -0.21371936 -0.28682041 -0.17389437 -389.45213 0 3600 -389.45213 -389.45213 0.0017520814 0.032678439 0.010409839 -0.037832034 -389.45213 0 3700 -389.45213 -389.45213 -9.9446085e-05 0.00053948017 0.00047412198 -0.0013119404 -389.45213 0 3729 -389.45213 -389.45213 0.00029818006 0.00030843364 0.00030880297 0.00027730358 -389.45213 0 Loop time of 0.551501 on 1 procs for 838 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 = -389.346892933 -389.452134558 -389.452134558 Force two-norm initial, final = 3.19228 7.00215e-07 Force max component initial, final = 3.05652 3.73995e-07 Final line search alpha, max atom move = 1 3.73995e-07 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4092 | 0.4092 | 0.4092 | 0.0 | 74.20 Neigh | 0.070947 | 0.070947 | 0.070947 | 0.0 | 12.86 Comm | 0.020846 | 0.020846 | 0.020846 | 0.0 | 3.78 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.12 Other | | 0.04971 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 Neighbor list builds = 227 Dangerous builds = 144 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 3729 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3729 -389.45209 -389.45209 -23.401019 -49.051091 -4.0315293 -17.120436 -389.45209 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 3729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3729 -389.45209 -389.45209 -23.401019 -49.051091 -4.0315293 -17.120436 -389.45209 0 3800 -389.4521 -389.4521 -1.1807391 -0.036179414 -2.4498714 -1.0561664 -389.4521 0 3900 -389.4521 -389.4521 -0.15661502 -0.17457601 -0.050578831 -0.24469022 -389.4521 0 4000 -389.4521 -389.4521 -0.23700373 0.13025575 -0.29951471 -0.54175223 -389.4521 0 4100 -389.4521 -389.4521 -0.013513502 -0.13760255 0.32090068 -0.22383863 -389.4521 0 4200 -389.4521 -389.4521 0.00017955445 -0.0014185742 0.00077965403 0.0011775835 -389.4521 0 4257 -389.4521 -389.4521 4.1420273e-06 7.9917148e-05 -7.7772937e-06 -5.9713773e-05 -389.4521 0 Loop time of 0.290002 on 1 procs for 528 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 = -389.452089064 -389.452098501 -389.452098501 Force two-norm initial, final = 0.0633169 5.69424e-07 Force max component initial, final = 0.0592768 1.41897e-07 Final line search alpha, max atom move = 1 1.41897e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25022 | 0.25022 | 0.25022 | 0.0 | 86.28 Neigh | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.22 Comm | 0.0092692 | 0.0092692 | 0.0092692 | 0.0 | 3.20 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.14 Other | | 0.02941 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4257 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4257 -389.45213 -389.45213 -23.40154 -48.603914 -4.0414583 -17.559248 -389.45213 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 4257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4257 -389.45213 -389.45213 -23.40154 -48.603914 -4.0414583 -17.559248 -389.45213 0 4300 -389.45214 -389.45214 -0.10059249 -0.20818379 -0.099924036 0.0063303704 -389.45214 0 4400 -389.45214 -389.45214 -0.0032188416 0.00840105 -0.0038064097 -0.014251165 -389.45214 0 4500 -389.45214 -389.45214 -3.2082113e-05 -0.00010480161 4.3662725e-05 -3.5107459e-05 -389.45214 0 4600 -389.45214 -389.45214 -3.2120696e-06 6.6791986e-08 -6.6161247e-06 -3.0868762e-06 -389.45214 0 4700 -389.45214 -389.45214 -6.8616871e-09 1.2852065e-09 -9.234769e-09 -1.2635499e-08 -389.45214 0 4711 -389.45214 -389.45214 -9.2173543e-08 -1.0257647e-07 -9.6934875e-08 -7.7009279e-08 -389.45214 0 Loop time of 0.248784 on 1 procs for 454 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 = -389.452130257 -389.452139757 -389.452139757 Force two-norm initial, final = 0.0629903 1.95482e-10 Force max component initial, final = 0.0587341 1.23958e-10 Final line search alpha, max atom move = 1 1.23958e-10 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2144 | 0.2144 | 0.2144 | 0.0 | 86.18 Neigh | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.25 Comm | 0.0079691 | 0.0079691 | 0.0079691 | 0.0 | 3.20 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.03 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.14 Other | | 0.02538 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4711 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4711 -389.45211 -389.45211 11.625784 24.179132 2.0159984 8.6822214 -389.45211 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 4711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4711 -389.45211 -389.45211 11.625784 24.179132 2.0159984 8.6822214 -389.45211 0 4800 -389.45211 -389.45211 -0.048782477 0.038356576 -0.16180576 -0.022898249 -389.45211 0 4900 -389.45211 -389.45211 -0.0053719572 -0.0046662255 -0.0053697402 -0.0060799058 -389.45211 0 5000 -389.45211 -389.45211 -8.5339203e-05 -8.5626719e-05 -0.00010517503 -6.5215861e-05 -389.45211 0 5086 -389.45211 -389.45211 -9.2554918e-06 -7.7572651e-06 -9.313992e-06 -1.0695218e-05 -389.45211 0 Loop time of 0.207498 on 1 procs for 375 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 = -389.452107186 -389.452109549 -389.452109549 Force two-norm initial, final = 0.031315 1.95557e-08 Force max component initial, final = 0.0292175 1.29241e-08 Final line search alpha, max atom move = 1 1.29241e-08 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17919 | 0.17919 | 0.17919 | 0.0 | 86.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066273 | 0.0066273 | 0.0066273 | 0.0 | 3.19 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.02 Modify | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.15 Other | | 0.02133 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5086 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5086 -389.4521 -389.4521 11.640719 24.324309 2.0166834 8.5811638 -389.4521 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 5086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5086 -389.4521 -389.4521 11.640719 24.324309 2.0166834 8.5811638 -389.4521 0 5100 -389.4521 -389.4521 0.16621915 1.3728284 -2.7845303 1.9103594 -389.4521 0 5200 -389.4521 -389.4521 0.12602138 0.10629853 0.063172034 0.20859359 -389.4521 0 5300 -389.4521 -389.4521 -0.19444874 -0.23137343 -0.24323491 -0.10873788 -389.4521 0 5400 -389.4521 -389.4521 -0.0060085277 -0.079035741 0.023604306 0.037405851 -389.4521 0 5500 -389.4521 -389.4521 4.1583031e-05 8.7744467e-06 -0.00019004903 0.00030602367 -389.4521 0 5600 -389.4521 -389.4521 1.3554182e-05 1.5436035e-05 1.425501e-05 1.0971499e-05 -389.4521 0 5700 -389.4521 -389.4521 -4.7696063e-08 -6.2085595e-08 -3.0428625e-08 -5.0573969e-08 -389.4521 0 5800 -389.4521 -389.4521 -2.2676361e-08 -1.6264443e-08 -7.5167468e-09 -4.4247893e-08 -389.4521 0 5818 -389.4521 -389.4521 -1.7279515e-08 -4.8606606e-09 -3.1724755e-08 -1.5253129e-08 -389.4521 0 Loop time of 0.402499 on 1 procs for 732 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 = -389.452096139 -389.4520985 -389.4520985 Force two-norm initial, final = 0.0314383 4.311e-11 Force max component initial, final = 0.0293935 3.83375e-11 Final line search alpha, max atom move = 1 3.83375e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34756 | 0.34756 | 0.34756 | 0.0 | 86.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012871 | 0.012871 | 0.012871 | 0.0 | 3.20 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.14 Other | | 0.04137 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5818 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5818 -389.4521 -389.4521 11.636789 24.437942 2.013426 8.4589979 -389.4521 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 5818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5818 -389.4521 -389.4521 11.636789 24.437942 2.013426 8.4589979 -389.4521 0 5900 -389.45211 -389.45211 0.63355111 0.520917 1.1477182 0.23201813 -389.45211 0 6000 -389.45211 -389.45211 0.0747373 0.093884115 0.064370978 0.065956806 -389.45211 0 6067 -389.45211 -389.45211 -0.042809973 -0.072597949 -0.019768058 -0.036063911 -389.45211 0 Loop time of 0.136933 on 1 procs for 249 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 = -389.45210444 -389.452106792 -389.452106792 Force two-norm initial, final = 0.0315178 0.000102752 Force max component initial, final = 0.0295314 8.77281e-05 Final line search alpha, max atom move = 1 8.77281e-05 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11836 | 0.11836 | 0.11836 | 0.0 | 86.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043712 | 0.0043712 | 0.0043712 | 0.0 | 3.19 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.02 Modify | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.15 Other | | 0.01397 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6067 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6067 -389.4521 -389.4521 -5.8786997 -12.3163 -1.0274305 -4.2923684 -389.4521 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 6067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6067 -389.4521 -389.4521 -5.8786997 -12.3163 -1.0274305 -4.2923684 -389.4521 0 6100 -389.4521 -389.4521 0.15934289 -0.64125659 0.46992605 0.64935921 -389.4521 0 6200 -389.4521 -389.4521 0.00010247698 0.00085183995 -0.00080960314 0.00026519413 -389.4521 0 6229 -389.4521 -389.4521 -3.4058981e-05 7.2169654e-05 -0.00030893745 0.00013459086 -389.4521 0 Loop time of 0.0900412 on 1 procs for 162 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 = -389.452099638 -389.45210022 -389.45210022 Force two-norm initial, final = 0.0158961 4.80514e-07 Force max component initial, final = 0.0148836 3.73328e-07 Final line search alpha, max atom move = 1 3.73328e-07 Iterations, force evaluations = 162 324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077794 | 0.077794 | 0.077794 | 0.0 | 86.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029132 | 0.0029132 | 0.0029132 | 0.0 | 3.24 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.14 Other | | 0.009184 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6229 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6229 -389.4521 -389.4521 -5.8383442 -12.2177 -1.009069 -4.2882638 -389.4521 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 6229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6229 -389.4521 -389.4521 -5.8383442 -12.2177 -1.009069 -4.2882638 -389.4521 0 6300 -389.4521 -389.4521 -0.081743311 -0.081360803 -0.050380908 -0.11348822 -389.4521 0 6400 -389.4521 -389.4521 2.3855429e-05 1.8892656e-05 3.887835e-05 1.3795281e-05 -389.4521 0 6417 -389.4521 -389.4521 -9.9661881e-06 -1.1677141e-05 -2.3139111e-05 4.9176876e-06 -389.4521 0 Loop time of 0.102036 on 1 procs for 188 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 = -389.45209791 -389.4520985 -389.4520985 Force two-norm initial, final = 0.0157814 5.16376e-08 Force max component initial, final = 0.0147643 2.79617e-08 Final line search alpha, max atom move = 1 2.79617e-08 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088241 | 0.088241 | 0.088241 | 0.0 | 86.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032201 | 0.0032201 | 0.0032201 | 0.0 | 3.16 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.02 Modify | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.13 Other | | 0.01041 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6417 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6417 -389.4521 -389.4521 -5.8402372 -12.191611 -1.0097837 -4.3193165 -389.4521 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 6417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6417 -389.4521 -389.4521 -5.8402372 -12.191611 -1.0097837 -4.3193165 -389.4521 0 6500 -389.4521 -389.4521 -0.070069672 -0.051331648 -0.070486674 -0.088390693 -389.4521 0 6600 -389.4521 -389.4521 0.00081417004 0.00092904427 0.0014886362 2.4829655e-05 -389.4521 0 6681 -389.4521 -389.4521 2.4531471e-05 1.53798e-05 2.5749202e-05 3.2465411e-05 -389.4521 0 Loop time of 0.150798 on 1 procs for 264 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 = -389.452101025 -389.452101617 -389.452101617 Force two-norm initial, final = 0.0157645 6.28792e-08 Force max component initial, final = 0.0147326 3.92317e-08 Final line search alpha, max atom move = 1 3.92317e-08 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12984 | 0.12984 | 0.12984 | 0.0 | 86.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049481 | 0.0049481 | 0.0049481 | 0.0 | 3.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.02 Modify | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.13 Other | | 0.01578 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6681 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6681 -389.4521 -389.4521 2.915652 6.0892726 0.50465227 2.1530311 -389.4521 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 6681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6681 -389.4521 -389.4521 2.915652 6.0892726 0.50465227 2.1530311 -389.4521 0 6700 -389.4521 -389.4521 0.54699648 0.60593093 0.50744045 0.52761807 -389.4521 0 6800 -389.4521 -389.4521 8.882378e-05 -0.00013957938 -0.0037808294 0.0041868801 -389.4521 0 6832 -389.4521 -389.4521 9.050599e-05 0.00010414323 0.00010310819 6.4266549e-05 -389.4521 0 Loop time of 0.084929 on 1 procs for 151 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 = -389.452099307 -389.452099455 -389.452099455 Force two-norm initial, final = 0.0078721 3.89853e-07 Force max component initial, final = 0.00735835 1.25848e-07 Final line search alpha, max atom move = 1 1.25848e-07 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073268 | 0.073268 | 0.073268 | 0.0 | 86.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027394 | 0.0027394 | 0.0027394 | 0.0 | 3.23 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.05 Modify | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.13 Other | | 0.008771 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6832 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6832 -389.4521 -389.4521 2.9153659 6.0962796 0.50450707 2.1453109 -389.4521 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 6832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6832 -389.4521 -389.4521 2.9153659 6.0962796 0.50450707 2.1453109 -389.4521 0 6900 -389.4521 -389.4521 0.0043730388 0.00019122539 0.0041124275 0.0088154634 -389.4521 0 6992 -389.4521 -389.4521 0.00026909241 0.00029069758 0.00015584612 0.00036073352 -389.4521 0 Loop time of 0.0898221 on 1 procs for 160 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.452098353 -389.4520985 -389.4520985 Force two-norm initial, final = 0.00787689 5.92511e-07 Force max component initial, final = 0.00736685 4.35919e-07 Final line search alpha, max atom move = 1 4.35919e-07 Iterations, force evaluations = 160 320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077561 | 0.077561 | 0.077561 | 0.0 | 86.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028899 | 0.0028899 | 0.0028899 | 0.0 | 3.22 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.14 Other | | 0.009231 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6992 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6992 -389.4521 -389.4521 2.9149911 6.1029626 0.50429258 2.137718 -389.4521 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 6992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6992 -389.4521 -389.4521 2.9149911 6.1029626 0.50429258 2.137718 -389.4521 0 7000 -389.4521 -389.4521 -1.296302 -1.7776341 -1.2730944 -0.8381774 -389.4521 0 7062 -389.4521 -389.4521 -0.0042593058 -0.005978828 0.0029186922 -0.0097177815 -389.4521 0 Loop time of 0.0380909 on 1 procs for 70 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.452098607 -389.452098754 -389.452098754 Force two-norm initial, final = 0.00788138 1.55243e-05 Force max component initial, final = 0.00737496 1.17432e-05 Final line search alpha, max atom move = 1 1.17432e-05 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032955 | 0.032955 | 0.032955 | 0.0 | 86.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012267 | 0.0012267 | 0.0012267 | 0.0 | 3.22 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.03 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.16 Other | | 0.003838 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7062 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7062 -389.4521 -389.4521 -1.462729 -3.0588681 -0.24921068 -1.0801084 -389.4521 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 7062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7062 -389.4521 -389.4521 -1.462729 -3.0588681 -0.24921068 -1.0801084 -389.4521 0 7100 -389.4521 -389.4521 -0.013605837 0.0068836796 -0.033055238 -0.014645954 -389.4521 0 7136 -389.4521 -389.4521 -0.010296125 -0.012199965 -0.0092406034 -0.0094478049 -389.4521 0 Loop time of 0.0406039 on 1 procs for 74 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 = -389.452098439 -389.452098476 -389.452098476 Force two-norm initial, final = 0.0039532 3.16822e-05 Force max component initial, final = 0.00369643 1.47428e-05 Final line search alpha, max atom move = 1 1.47428e-05 Iterations, force evaluations = 74 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0351 | 0.0351 | 0.0351 | 0.0 | 86.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013232 | 0.0013232 | 0.0013232 | 0.0 | 3.26 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.03 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.15 Other | | 0.004107 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7136 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7136 -389.4521 -389.4521 -1.4689111 -3.063468 -0.26143767 -1.0818277 -389.4521 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 7136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7136 -389.4521 -389.4521 -1.4689111 -3.063468 -0.26143767 -1.0818277 -389.4521 0 7200 -389.4521 -389.4521 -0.05299289 0.012257174 -0.11554997 -0.05568587 -389.4521 0 7300 -389.4521 -389.4521 -0.0073029036 0.0049425841 -0.017151936 -0.0096993589 -389.4521 0 7335 -389.4521 -389.4521 0.00053129925 0.00085157499 0.00025728892 0.00048503385 -389.4521 0 Loop time of 0.114151 on 1 procs for 199 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.452098463 -389.4520985 -389.4520985 Force two-norm initial, final = 0.00396028 1.32441e-06 Force max component initial, final = 0.00370198 1.02907e-06 Final line search alpha, max atom move = 1 1.02907e-06 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098375 | 0.098375 | 0.098375 | 0.0 | 86.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036633 | 0.0036633 | 0.0036633 | 0.0 | 3.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.03 Modify | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.14 Other | | 0.01192 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7335 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7335 -389.4521 -389.4521 0.72955829 1.5260956 0.12634011 0.53623917 -389.4521 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 7335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7335 -389.4521 -389.4521 0.72955829 1.5260956 0.12634011 0.53623917 -389.4521 0 7400 -389.4521 -389.4521 5.2073298e-05 0.00023662138 0.00035459029 -0.00043499178 -389.4521 0 7460 -389.4521 -389.4521 -5.0748419e-05 -0.00015091979 -4.6133125e-07 -8.6413741e-07 -389.4521 0 Loop time of 0.06812 on 1 procs for 125 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 = -389.452098441 -389.45209845 -389.45209845 Force two-norm initial, final = 0.00197149 4.93984e-07 Force max component initial, final = 0.00184417 1.82375e-07 Final line search alpha, max atom move = 1 1.82375e-07 Iterations, force evaluations = 125 250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058813 | 0.058813 | 0.058813 | 0.0 | 86.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021672 | 0.0021672 | 0.0021672 | 0.0 | 3.18 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.02 Modify | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.14 Other | | 0.007029 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7460 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7460 -389.4521 -389.4521 0.72894166 1.5254992 0.12606568 0.53526011 -389.4521 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 7460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7460 -389.4521 -389.4521 0.72894166 1.5254992 0.12606568 0.53526011 -389.4521 0 7485 -389.4521 -389.4521 0.018765019 -0.0084988538 0.04071186 0.024082053 -389.4521 0 Loop time of 0.0137329 on 1 procs for 25 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.452098467 -389.452098476 -389.452098476 Force two-norm initial, final = 0.00197041 6.14844e-05 Force max component initial, final = 0.00184345 4.91973e-05 Final line search alpha, max atom move = 1 4.91973e-05 Iterations, force evaluations = 25 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01186 | 0.01186 | 0.01186 | 0.0 | 86.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.13 Other | | 0.001411 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7485 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7485 -389.4521 -389.4521 -0.34578946 -0.77141546 -0.022323611 -0.24362932 -389.4521 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 7485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7485 -389.4521 -389.4521 -0.34578946 -0.77141546 -0.022323611 -0.24362932 -389.4521 0 7500 -389.4521 -389.4521 0.030275506 -0.053833753 0.077245677 0.067414594 -389.4521 0 7577 -389.4521 -389.4521 -0.00028524193 0.0019422248 -0.0013133839 -0.0014845667 -389.4521 0 Loop time of 0.0543132 on 1 procs for 92 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.452098452 -389.452098454 -389.452098454 Force two-norm initial, final = 0.000983166 3.36673e-06 Force max component initial, final = 0.000932199 2.34704e-06 Final line search alpha, max atom move = 1 2.34704e-06 Iterations, force evaluations = 92 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046827 | 0.046827 | 0.046827 | 0.0 | 86.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017185 | 0.0017185 | 0.0017185 | 0.0 | 3.16 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.02 Modify | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.14 Other | | 0.005678 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7577 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7577 -389.4521 -389.4521 -0.36485929 -0.76087833 -0.064354415 -0.26934514 -389.4521 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 7577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7577 -389.4521 -389.4521 -0.36485929 -0.76087833 -0.064354415 -0.26934514 -389.4521 0 7600 -389.4521 -389.4521 0.015511647 0.011351424 0.020354962 0.014828556 -389.4521 0 7700 -389.4521 -389.4521 1.6054091e-05 3.6800647e-05 3.4504504e-07 1.1016582e-05 -389.4521 0 7755 -389.4521 -389.4521 -2.3150617e-06 1.8744464e-05 -1.991754e-05 -5.7721094e-06 -389.4521 0 Loop time of 0.097019 on 1 procs for 178 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 = -389.452098448 -389.45209845 -389.45209845 Force two-norm initial, final = 0.000983903 3.39359e-08 Force max component initial, final = 0.000919465 2.40688e-08 Final line search alpha, max atom move = 1 2.40688e-08 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08397 | 0.08397 | 0.08397 | 0.0 | 86.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030501 | 0.0030501 | 0.0030501 | 0.0 | 3.14 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.03 Modify | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.15 Other | | 0.009829 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7755 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7755 -389.4521 -389.4521 -0.36458486 -0.76270022 -0.063065098 -0.26798925 -389.4521 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 7755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7755 -389.4521 -389.4521 -0.36458486 -0.76270022 -0.063065098 -0.26798925 -389.4521 0 7800 -389.4521 -389.4521 0.0026844608 -0.010097568 0.015649142 0.0025018091 -389.4521 0 7822 -389.4521 -389.4521 0.00095102719 -0.0017141308 0.0040122493 0.00055496306 -389.4521 0 Loop time of 0.036865 on 1 procs for 67 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 = -389.452098464 -389.452098466 -389.452098466 Force two-norm initial, final = 0.000985297 5.40378e-06 Force max component initial, final = 0.000921666 4.8485e-06 Final line search alpha, max atom move = 1 4.8485e-06 Iterations, force evaluations = 67 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031969 | 0.031969 | 0.031969 | 0.0 | 86.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 3.16 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.03 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.15 Other | | 0.003665 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7822 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7822 -389.4521 -389.4521 0.18322504 0.37962111 0.0355339 0.13452009 -389.4521 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 7822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7822 -389.4521 -389.4521 0.18322504 0.37962111 0.0355339 0.13452009 -389.4521 0 7886 -389.4521 -389.4521 -0.00033279027 -0.00021121718 -0.00031364101 -0.00047351264 -389.4521 0 Loop time of 0.035058 on 1 procs for 64 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.452098455 -389.452098456 -389.452098456 Force two-norm initial, final = 0.000491321 8.24441e-07 Force max component initial, final = 0.000458743 5.72204e-07 Final line search alpha, max atom move = 1 5.72204e-07 Iterations, force evaluations = 64 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030324 | 0.030324 | 0.030324 | 0.0 | 86.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011337 | 0.0011337 | 0.0011337 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.13 Other | | 0.003555 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7886 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7886 -389.4521 -389.4521 0.181939 0.38114937 0.031206957 0.13346066 -389.4521 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 7886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7886 -389.4521 -389.4521 0.181939 0.38114937 0.031206957 0.13346066 -389.4521 0 7900 -389.4521 -389.4521 -0.031740274 -0.036884977 -0.034084678 -0.024251168 -389.4521 0 8000 -389.4521 -389.4521 -4.2013597e-05 -1.0620292e-05 -4.6552596e-05 -6.8867902e-05 -389.4521 0 8032 -389.4521 -389.4521 -1.5915858e-05 -1.8491042e-05 -2.2318229e-05 -6.9383034e-06 -389.4521 0 Loop time of 0.0927479 on 1 procs for 146 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 = -389.45209845 -389.45209845 -389.45209845 Force two-norm initial, final = 0.00049218 3.61683e-08 Force max component initial, final = 0.00046059 2.69699e-08 Final line search alpha, max atom move = 1 2.69699e-08 Iterations, force evaluations = 146 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079586 | 0.079586 | 0.079586 | 0.0 | 85.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030124 | 0.0030124 | 0.0030124 | 0.0 | 3.25 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.04 Modify | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.15 Other | | 0.009975 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8032 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8032 -389.4521 -389.4521 0.18225372 0.38136748 0.031497238 0.13389644 -389.4521 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 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 : 8032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8032 -389.4521 -389.4521 0.18225372 0.38136748 0.031497238 0.13389644 -389.4521 0 8100 -389.4521 -389.4521 6.2009959e-06 -2.7443884e-05 1.2643134e-06 4.4782558e-05 -389.4521 0 8121 -389.4521 -389.4521 -0.00016822162 -0.00017147404 -0.00015432988 -0.00017886094 -389.4521 0 Loop time of 0.049648 on 1 procs for 89 steps with 116 atoms 104.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.452098449 -389.45209845 -389.45209845 Force two-norm initial, final = 0.000492625 4.0079e-07 Force max component initial, final = 0.000460854 2.1614e-07 Final line search alpha, max atom move = 1 2.1614e-07 Iterations, force evaluations = 89 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04289 | 0.04289 | 0.04289 | 0.0 | 86.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015662 | 0.0015662 | 0.0015662 | 0.0 | 3.15 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.03 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.11 Other | | 0.005123 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:04 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 5.72757 7.01481 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 2 1 36 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) = 4.355 | 4.355 | 4.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -389.08716 -389.08716 3113.0025 1327.4344 1327.4344 6684.1386 -389.08716 0 100 -389.57041 -389.57041 43.927946 111.08626 111.08626 -90.38868 -389.57041 0 200 -389.59619 -389.59619 -79.46071 -125.46371 -100.92943 -11.988994 -389.59619 0 300 -389.5982 -389.5982 -6.2358274 -8.8392095 -9.154089 -0.71418377 -389.5982 0 400 -389.5989 -389.5989 -3.3477883 -1.8416543 -2.7249837 -5.4767269 -389.5989 0 500 -389.59891 -389.59891 0.3539624 0.6951359 0.12643707 0.24031425 -389.59891 0 600 -389.59891 -389.59891 0.31675299 0.37074234 0.43301795 0.14649867 -389.59891 0 700 -389.59891 -389.59891 0.56215916 0.71522135 0.9938622 -0.022606057 -389.59891 0 800 -389.59891 -389.59891 0.64471821 0.33912676 1.1372098 0.45781805 -389.59891 0 900 -389.59891 -389.59891 0.19909258 0.380551 0.090005683 0.12672106 -389.59891 0 1000 -389.59891 -389.59891 0.081336882 0.1190425 0.010138222 0.11482993 -389.59891 0 1100 -389.59891 -389.59891 -0.079055793 -0.073962236 -0.08170305 -0.081502093 -389.59891 0 1200 -389.59891 -389.59891 8.3166676e-05 9.4726175e-05 4.8428752e-05 0.0001063451 -389.59891 0 1300 -389.59891 -389.59891 -2.7305611e-06 -2.7891783e-06 -2.5313424e-06 -2.8711625e-06 -389.59891 0 1346 -389.59891 -389.59891 -2.4782057e-06 2.1646839e-06 -2.7693847e-06 -6.8299162e-06 -389.59891 0 Loop time of 0.860485 on 1 procs for 1346 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 = -389.087157409 -389.598907193 -389.598907193 Force two-norm initial, final = 9.01053 9.25429e-09 Force max component initial, final = 8.03708 8.19978e-09 Final line search alpha, max atom move = 1 8.19978e-09 Iterations, force evaluations = 1346 2691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63964 | 0.63964 | 0.63964 | 0.0 | 74.33 Neigh | 0.10254 | 0.10254 | 0.10254 | 0.0 | 11.92 Comm | 0.0334 | 0.0334 | 0.0334 | 0.0 | 3.88 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08472 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14621 ave 14621 max 14621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14621 Ave neighs/atom = 126.043 Neighbor list builds = 303 Dangerous builds = 224 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 : 1346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346 -389.4273 -389.4273 -897.16789 -1030.7539 -1002.8759 -657.87387 -389.4273 0 1400 -389.60999 -389.60999 33.080445 71.216593 49.916058 -21.891316 -389.60999 0 1500 -389.64082 -389.64082 -13.027034 -41.765085 7.7497024 -5.0657186 -389.64082 0 1600 -389.65093 -389.65093 -4.8687313 -13.113365 1.5633352 -3.0561641 -389.65093 0 1700 -389.65096 -389.65096 -0.70198336 -0.16888454 -0.62740474 -1.3096608 -389.65096 0 1800 -389.65096 -389.65096 0.46340549 -1.4026834 -0.30239994 3.0952998 -389.65096 0 1900 -389.65096 -389.65096 0.26636546 -0.6347359 1.5174826 -0.083650298 -389.65096 0 2000 -389.65097 -389.65097 0.92638172 0.99463313 -0.14314394 1.927656 -389.65097 0 2100 -389.65097 -389.65097 -0.67418014 -2.0090527 -1.1286369 1.1151492 -389.65097 0 2200 -389.65097 -389.65097 -2.781284 -2.7821253 -1.3062834 -4.2554433 -389.65097 0 2300 -389.65097 -389.65097 -0.73825334 -0.60205541 -0.65782883 -0.95487577 -389.65097 0 2400 -389.65097 -389.65097 0.079611941 0.24138199 -0.026042256 0.023496088 -389.65097 0 2500 -389.65097 -389.65097 0.0714681 0.19857915 -0.038163388 0.05398854 -389.65097 0 2600 -389.65097 -389.65097 0.033498258 0.12309292 -0.010461458 -0.012136686 -389.65097 0 2700 -389.65097 -389.65097 0.042709343 0.0085058249 0.07951236 0.040109845 -389.65097 0 2800 -389.65097 -389.65097 -0.79264488 -0.64873292 -0.91996048 -0.80924125 -389.65097 0 2891 -389.65097 -389.65097 0.046306041 0.050698219 0.041021495 0.047198409 -389.65097 0 Loop time of 1.03864 on 1 procs for 1545 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 = -389.427300549 -389.650968736 -389.650968736 Force two-norm initial, final = 1.9909 0.000114799 Force max component initial, final = 1.24473 6.10414e-05 Final line search alpha, max atom move = 1 6.10414e-05 Iterations, force evaluations = 1545 3089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8406 | 0.8406 | 0.8406 | 0.0 | 80.93 Neigh | 0.042351 | 0.042351 | 0.042351 | 0.0 | 4.08 Comm | 0.041156 | 0.041156 | 0.041156 | 0.0 | 3.96 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1143 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 136 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 : 2891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2891 -389.35306 -389.35306 1391.781 237.31158 236.42437 3701.6072 -389.35306 0 2900 -389.42459 -389.42459 1184.0493 1585.8222 1595.5489 370.77669 -389.42459 0 3000 -389.48204 -389.48204 -57.222346 -84.563681 -32.861737 -54.241619 -389.48204 0 3100 -389.48217 -389.48217 1.9752829 1.3890211 2.8279163 1.7089111 -389.48217 0 3200 -389.48219 -389.48219 -2.1836477 -1.9519951 -0.19655527 -4.4023928 -389.48219 0 3300 -389.48219 -389.48219 -0.042845863 -0.033881463 -0.027914542 -0.066741584 -389.48219 0 3400 -389.48219 -389.48219 0.0073284832 0.0075252004 0.0059989236 0.0084613256 -389.48219 0 3500 -389.48219 -389.48219 4.864238e-07 -8.2534911e-06 5.6900669e-06 4.0226956e-06 -389.48219 0 3600 -389.48219 -389.48219 -5.4285305e-08 3.5301611e-07 -5.5141675e-07 3.5544723e-08 -389.48219 0 3629 -389.48219 -389.48219 1.9638937e-08 2.1400676e-08 7.6896666e-08 -3.9380532e-08 -389.48219 0 Loop time of 0.488735 on 1 procs for 738 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 = -389.353061038 -389.482188773 -389.482188773 Force two-norm initial, final = 4.50044 1.28044e-10 Force max component initial, final = 4.45685 9.29747e-11 Final line search alpha, max atom move = 1 9.29747e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37803 | 0.37803 | 0.37803 | 0.0 | 77.35 Neigh | 0.046633 | 0.046633 | 0.046633 | 0.0 | 9.54 Comm | 0.017695 | 0.017695 | 0.017695 | 0.0 | 3.62 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.03 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.12 Other | | 0.04564 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14600 ave 14600 max 14600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14600 Ave neighs/atom = 125.862 Neighbor list builds = 130 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 : 3629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3629 -389.34683 -389.34683 503.74253 990.88229 201.23607 319.10924 -389.34683 0 3700 -389.37869 -389.37869 -91.888914 -105.62418 -249.57353 79.530968 -389.37869 0 3800 -389.37913 -389.37913 3.2942703 -2.1611164 6.1714561 5.8724712 -389.37913 0 3900 -389.37914 -389.37914 0.052227867 0.88076431 -0.4986302 -0.22545051 -389.37914 0 4000 -389.37914 -389.37914 0.055384569 -0.013712372 0.15239695 0.027469133 -389.37914 0 4072 -389.37914 -389.37914 0.012524306 -0.00010486516 0.028078191 0.0095995926 -389.37914 0 Loop time of 0.298269 on 1 procs for 443 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 = -389.34682591 -389.379143145 -389.379143145 Force two-norm initial, final = 1.35298 3.61181e-05 Force max component initial, final = 1.19633 3.39656e-05 Final line search alpha, max atom move = 1 3.39656e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22223 | 0.22223 | 0.22223 | 0.0 | 74.51 Neigh | 0.037679 | 0.037679 | 0.037679 | 0.0 | 12.63 Comm | 0.011203 | 0.011203 | 0.011203 | 0.0 | 3.76 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.12 Other | | 0.02673 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 112 Dangerous builds = 77 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4072 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4072 -389.37909 -389.37909 -20.980866 -48.209487 -4.8655499 -9.8675609 -389.37909 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: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 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 : 4072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4072 -389.37909 -389.37909 -20.980866 -48.209487 -4.8655499 -9.8675609 -389.37909 0 4100 -389.3791 -389.3791 1.8554661 1.444676 2.1929165 1.9288057 -389.3791 0 4200 -389.3791 -389.3791 -0.010238382 0.05356587 -0.054627539 -0.029653476 -389.3791 0 4300 -389.3791 -389.3791 -0.00039558029 -0.00038251901 -0.0004193407 -0.00038488115 -389.3791 0 4400 -389.3791 -389.3791 5.941871e-08 -7.6490207e-07 8.2697274e-07 1.1618546e-07 -389.3791 0 4459 -389.3791 -389.3791 7.6489623e-08 6.3340865e-08 1.6358348e-07 2.5445247e-09 -389.3791 0 Loop time of 0.247345 on 1 procs for 387 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 = -389.379092458 -389.379104022 -389.379104022 Force two-norm initial, final = 0.0602617 1.05951e-09 Force max component initial, final = 0.0582708 2.7252e-10 Final line search alpha, max atom move = 1 2.7252e-10 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21186 | 0.21186 | 0.21186 | 0.0 | 85.65 Neigh | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.25 Comm | 0.0078838 | 0.0078838 | 0.0078838 | 0.0 | 3.19 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.15 Other | | 0.02653 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4459 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4459 -389.37916 -389.37916 -21.112491 -48.367954 -4.9642266 -10.005291 -389.37916 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: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 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 : 4459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4459 -389.37916 -389.37916 -21.112491 -48.367954 -4.9642266 -10.005291 -389.37916 0 4500 -389.37917 -389.37917 -0.30972886 -0.23300069 -0.3701499 -0.32603598 -389.37917 0 4600 -389.37917 -389.37917 0.15905245 -0.07086371 0.33533484 0.21268622 -389.37917 0 4700 -389.37917 -389.37917 -0.11241716 -0.19685384 -0.11604392 -0.024353724 -389.37917 0 4800 -389.37917 -389.37917 0.12327573 0.13864246 0.1044128 0.12677194 -389.37917 0 4856 -389.37917 -389.37917 -0.037425154 -0.048636809 -0.037080192 -0.02655846 -389.37917 0 Loop time of 0.232497 on 1 procs for 397 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 = -389.379155334 -389.37916691 -389.37916691 Force two-norm initial, final = 0.0604958 8.19019e-05 Force max component initial, final = 0.0584597 5.87856e-05 Final line search alpha, max atom move = 1 5.87856e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20089 | 0.20089 | 0.20089 | 0.0 | 86.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075588 | 0.0075588 | 0.0075588 | 0.0 | 3.25 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.03 Modify | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.13 Other | | 0.02368 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4856 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4856 -389.37912 -389.37912 10.499646 24.124235 2.4581131 4.9165893 -389.37912 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: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 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 : 4856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4856 -389.37912 -389.37912 10.499646 24.124235 2.4581131 4.9165893 -389.37912 0 4900 -389.37912 -389.37912 -0.010301064 0.63098995 -0.016902227 -0.64499091 -389.37912 0 5000 -389.37912 -389.37912 0.044674655 0.01629643 0.070595693 0.047131841 -389.37912 0 5100 -389.37912 -389.37912 0.039562337 -0.042854475 0.038122385 0.1234191 -389.37912 0 5200 -389.37912 -389.37912 0.037845035 0.035738947 0.043835828 0.03396033 -389.37912 0 5300 -389.37912 -389.37912 0.00020295314 -0.0070260693 -0.0025215943 0.010156523 -389.37912 0 5400 -389.37912 -389.37912 3.4208255e-07 1.1253707e-06 1.5231171e-06 -1.6222401e-06 -389.37912 0 5500 -389.37912 -389.37912 5.1734313e-08 3.280785e-07 -1.0197327e-06 8.4685719e-07 -389.37912 0 5600 -389.37912 -389.37912 -3.0181063e-08 -1.7097126e-08 -3.3852536e-08 -3.9593527e-08 -389.37912 0 5604 -389.37912 -389.37912 -2.6055244e-09 -4.6874149e-09 -3.9332901e-09 8.0413185e-10 -389.37912 0 Loop time of 0.435772 on 1 procs for 748 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 = -389.37911983 -389.379122703 -389.379122703 Force two-norm initial, final = 0.0301546 1.36038e-11 Force max component initial, final = 0.0291564 5.66513e-12 Final line search alpha, max atom move = 1 5.66513e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37654 | 0.37654 | 0.37654 | 0.0 | 86.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0136 | 0.0136 | 0.0136 | 0.0 | 3.12 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.13 Other | | 0.04494 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5604 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5604 -389.3791 -389.3791 10.528415 24.181484 2.4817563 4.9220051 -389.3791 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: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 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 : 5604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5604 -389.3791 -389.3791 10.528415 24.181484 2.4817563 4.9220051 -389.3791 0 5700 -389.3791 -389.3791 0.015531987 -0.02870334 -0.011474481 0.086773782 -389.3791 0 5800 -389.3791 -389.3791 0.042611978 0.089785291 0.044879137 -0.0068284942 -389.3791 0 5900 -389.3791 -389.3791 -0.046918012 -0.0086695376 -0.068961129 -0.063123369 -389.3791 0 6000 -389.3791 -389.3791 0.061171514 0.057971047 0.06455756 0.060985936 -389.3791 0 6100 -389.3791 -389.3791 1.7405041e-06 3.4799343e-06 3.0450086e-06 -1.3034305e-06 -389.3791 0 6131 -389.3791 -389.3791 -1.0265557e-05 -2.669754e-06 -9.8596904e-06 -1.8267226e-05 -389.3791 0 Loop time of 0.348289 on 1 procs for 527 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 = -389.379101135 -389.379104022 -389.379104022 Force two-norm initial, final = 0.030225 2.60795e-08 Force max component initial, final = 0.0292262 2.20784e-08 Final line search alpha, max atom move = 1 2.20784e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29979 | 0.29979 | 0.29979 | 0.0 | 86.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010793 | 0.010793 | 0.010793 | 0.0 | 3.10 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.15 Other | | 0.03712 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6131 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6131 -389.37911 -389.37911 10.503831 24.153448 2.465037 4.8930071 -389.37911 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: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 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 : 6131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6131 -389.37911 -389.37911 10.503831 24.153448 2.465037 4.8930071 -389.37911 0 6200 -389.37911 -389.37911 -0.18893325 0.11866017 -0.32236125 -0.36309866 -389.37911 0 6300 -389.37911 -389.37911 -0.073775892 -0.038744672 -0.11140545 -0.07117755 -389.37911 0 6400 -389.37911 -389.37911 -0.22863882 -0.36887385 -0.15534064 -0.16170195 -389.37911 0 6500 -389.37911 -389.37911 0.16088134 0.1647065 0.24600866 0.071928862 -389.37911 0 6600 -389.37911 -389.37911 0.0094224184 0.009977425 0.0082399063 0.010049924 -389.37911 0 6605 -389.37911 -389.37911 -0.0043829252 -0.0044917205 -0.0046360679 -0.0040209872 -389.37911 0 Loop time of 0.281918 on 1 procs for 474 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 = -389.379107976 -389.379110861 -389.379110861 Force two-norm initial, final = 0.0301824 9.30023e-06 Force max component initial, final = 0.029193 5.60357e-06 Final line search alpha, max atom move = 1 5.60357e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24255 | 0.24255 | 0.24255 | 0.0 | 86.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096402 | 0.0096402 | 0.0096402 | 0.0 | 3.42 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.15 Other | | 0.02923 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6605 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6605 -389.3791 -389.3791 -5.2548237 -12.070327 -1.2326587 -2.4614854 -389.3791 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: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 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 : 6605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6605 -389.3791 -389.3791 -5.2548237 -12.070327 -1.2326587 -2.4614854 -389.3791 0 6700 -389.3791 -389.3791 -0.0023307237 -0.0040111683 0.00046657008 -0.0034475729 -389.3791 0 6756 -389.3791 -389.3791 -6.3278215e-05 0.0015688642 0.00089798168 -0.0026566805 -389.3791 0 Loop time of 0.0981998 on 1 procs for 151 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.379103532 -389.379104254 -389.379104254 Force two-norm initial, final = 0.0150872 4.84875e-06 Force max component initial, final = 0.0145891 3.21103e-06 Final line search alpha, max atom move = 1 3.21103e-06 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084127 | 0.084127 | 0.084127 | 0.0 | 85.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031941 | 0.0031941 | 0.0031941 | 0.0 | 3.25 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.14 Other | | 0.01073 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6756 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6756 -389.3791 -389.3791 -5.2611149 -12.080864 -1.2322066 -2.4702745 -389.3791 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: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 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 : 6756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6756 -389.3791 -389.3791 -5.2611149 -12.080864 -1.2322066 -2.4702745 -389.3791 0 6800 -389.3791 -389.3791 -0.74915023 -0.92151856 -0.98883753 -0.33709458 -389.3791 0 6900 -389.3791 -389.3791 0.0024133058 0.0023683523 0.0023924311 0.0024791339 -389.3791 0 7000 -389.3791 -389.3791 5.6947976e-07 4.485701e-07 8.8807985e-07 3.7178932e-07 -389.3791 0 7100 -389.3791 -389.3791 -3.9457012e-08 -1.9309564e-07 1.9025363e-07 -1.1552902e-07 -389.3791 0 7177 -389.3791 -389.3791 -8.162582e-09 -1.2638945e-08 -5.8135812e-09 -6.0352201e-09 -389.3791 0 Loop time of 0.242877 on 1 procs for 421 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 = -389.379103299 -389.379104021 -389.379104021 Force two-norm initial, final = 0.0151019 2.53922e-11 Force max component initial, final = 0.0146016 1.52762e-11 Final line search alpha, max atom move = 1 1.52762e-11 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21013 | 0.21013 | 0.21013 | 0.0 | 86.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076203 | 0.0076203 | 0.0076203 | 0.0 | 3.14 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.02 Modify | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.13 Other | | 0.02476 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7177 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7177 -389.37911 -389.37911 -5.2678937 -12.090754 -1.2374009 -2.4755263 -389.37911 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: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 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 : 7177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7177 -389.37911 -389.37911 -5.2678937 -12.090754 -1.2374009 -2.4755263 -389.37911 0 7200 -389.37911 -389.37911 0.12636158 0.49785194 -0.27554976 0.15678257 -389.37911 0 7300 -389.37911 -389.37911 -0.16965669 -0.34703187 0.044198563 -0.20613677 -389.37911 0 7400 -389.37911 -389.37911 0.073348916 0.091424953 0.22828974 -0.099667943 -389.37911 0 7500 -389.37911 -389.37911 -0.029597457 0.049228463 -0.039602028 -0.098418807 -389.37911 0 7600 -389.37911 -389.37911 -0.00031938816 -0.00034363287 5.5715286e-05 -0.0006702469 -389.37911 0 7700 -389.37911 -389.37911 -7.9216833e-06 -3.3020887e-05 4.4622604e-05 -3.5366766e-05 -389.37911 0 7800 -389.37911 -389.37911 9.0922201e-09 -1.0364215e-08 3.8760449e-08 -1.1195742e-09 -389.37911 0 7900 -389.37911 -389.37911 -7.3044795e-09 2.333929e-08 3.5830565e-08 -8.1083293e-08 -389.37911 0 7907 -389.37911 -389.37911 -6.3784526e-08 -9.5525515e-08 -2.316379e-08 -7.2664274e-08 -389.37911 0 Loop time of 0.419455 on 1 procs for 730 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.379109447 -389.37911017 -389.37911017 Force two-norm initial, final = 0.0151156 1.47992e-10 Force max component initial, final = 0.0146134 1.15457e-10 Final line search alpha, max atom move = 1 1.15457e-10 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36266 | 0.36266 | 0.36266 | 0.0 | 86.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013328 | 0.013328 | 0.013328 | 0.0 | 3.18 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.15 Other | | 0.04274 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7907 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7907 -389.37911 -389.37911 2.6330205 6.045373 0.61956851 1.23412 -389.37911 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: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 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 : 7907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7907 -389.37911 -389.37911 2.6330205 6.045373 0.61956851 1.23412 -389.37911 0 8000 -389.37911 -389.37911 0.014076994 0.015836674 0.013894918 0.012499388 -389.37911 0 8062 -389.37911 -389.37911 3.029381e-05 0.00053618577 -0.00060042163 0.00015511729 -389.37911 0 Loop time of 0.085664 on 1 procs for 155 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 = -389.379106117 -389.379106298 -389.379106298 Force two-norm initial, final = 0.00755701 1.00151e-06 Force max component initial, final = 0.00730663 7.25696e-07 Final line search alpha, max atom move = 1 7.25696e-07 Iterations, force evaluations = 155 310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074302 | 0.074302 | 0.074302 | 0.0 | 86.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026517 | 0.0026517 | 0.0026517 | 0.0 | 3.10 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.01 Modify | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.16 Other | | 0.008563 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8062 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8062 -389.3791 -389.3791 2.632165 6.0456184 0.61805781 1.2328187 -389.3791 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: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 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 : 8062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8062 -389.3791 -389.3791 2.632165 6.0456184 0.61805781 1.2328187 -389.3791 0 8100 -389.3791 -389.3791 0.0098127932 0.012382658 0.01214079 0.0049149314 -389.3791 0 8124 -389.3791 -389.3791 0.00035709759 0.0023591663 -0.0033102246 0.0020223511 -389.3791 0 Loop time of 0.034332 on 1 procs for 62 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.379103841 -389.379104021 -389.379104021 Force two-norm initial, final = 0.00755676 9.51693e-06 Force max component initial, final = 0.00730697 4.0009e-06 Final line search alpha, max atom move = 1 4.0009e-06 Iterations, force evaluations = 62 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029768 | 0.029768 | 0.029768 | 0.0 | 86.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 3.10 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.03 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.16 Other | | 0.003436 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8124 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8124 -389.3791 -389.3791 2.6311869 6.0462187 0.61435214 1.2329898 -389.3791 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: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 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 : 8124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8124 -389.3791 -389.3791 2.6311869 6.0462187 0.61435214 1.2329898 -389.3791 0 8200 -389.3791 -389.3791 0.00097541994 0.00098975013 0.00087531674 0.0010611929 -389.3791 0 8300 -389.3791 -389.3791 2.3419074e-06 2.3621566e-06 1.0227824e-06 3.6407833e-06 -389.3791 0 8376 -389.3791 -389.3791 3.6876074e-07 3.8525696e-07 4.1438498e-07 3.0664029e-07 -389.3791 0 Loop time of 0.144171 on 1 procs for 252 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.379103161 -389.379103341 -389.379103341 Force two-norm initial, final = 0.00755699 9.40151e-10 Force max component initial, final = 0.00730774 5.00849e-10 Final line search alpha, max atom move = 1 5.00849e-10 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12492 | 0.12492 | 0.12492 | 0.0 | 86.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044878 | 0.0044878 | 0.0044878 | 0.0 | 3.11 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.02 Modify | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.16 Other | | 0.01452 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8376 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8376 -389.3791 -389.3791 2.6281672 6.0397505 0.61639193 1.2283593 -389.3791 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: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 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 : 8376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8376 -389.3791 -389.3791 2.6281672 6.0397505 0.61639193 1.2283593 -389.3791 0 8400 -389.3791 -389.3791 0.10519178 0.022657028 0.068390771 0.22452755 -389.3791 0 8500 -389.3791 -389.3791 -0.0029804421 -0.014497093 -0.0022782477 0.0078340145 -389.3791 0 8600 -389.3791 -389.3791 -0.0011233285 -0.0013910362 -0.001196829 -0.00078212012 -389.3791 0 8700 -389.3791 -389.3791 -7.7380471e-06 -3.8351812e-05 -9.1695617e-06 2.4307233e-05 -389.3791 0 8800 -389.3791 -389.3791 -1.0220971e-06 -1.2350917e-06 -6.8959071e-07 -1.141609e-06 -389.3791 0 8836 -389.3791 -389.3791 -5.2485041e-08 -5.0787837e-08 -5.4183825e-08 -5.248346e-08 -389.3791 0 Loop time of 0.255082 on 1 procs for 460 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 = -389.379104074 -389.379104255 -389.379104255 Force two-norm initial, final = 0.00754851 1.18351e-10 Force max component initial, final = 0.00729996 6.549e-11 Final line search alpha, max atom move = 1 6.549e-11 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22092 | 0.22092 | 0.22092 | 0.0 | 86.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080948 | 0.0080948 | 0.0080948 | 0.0 | 3.17 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.14 Other | | 0.02562 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8836 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8836 -389.3791 -389.3791 -1.3140078 -3.0192007 -0.30791838 -0.61490423 -389.3791 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: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 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 : 8836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8836 -389.3791 -389.3791 -1.3140078 -3.0192007 -0.30791838 -0.61490423 -389.3791 0 8900 -389.3791 -389.3791 -0.020026064 -0.033520423 -0.012137499 -0.014420269 -389.3791 0 9000 -389.3791 -389.3791 -0.0013790763 0.00089709146 -0.0029077876 -0.0021265327 -389.3791 0 9100 -389.3791 -389.3791 -5.9182526e-05 -0.00024929086 5.7135692e-05 1.4607593e-05 -389.3791 0 9182 -389.3791 -389.3791 -5.935485e-07 -1.914321e-06 2.2743723e-07 -9.3761761e-08 -389.3791 0 Loop time of 0.19214 on 1 procs for 346 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 = -389.379103553 -389.379103598 -389.379103598 Force two-norm initial, final = 0.0037736 3.62628e-09 Force max component initial, final = 0.00364918 2.31376e-09 Final line search alpha, max atom move = 1 2.31376e-09 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16655 | 0.16655 | 0.16655 | 0.0 | 86.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006093 | 0.006093 | 0.006093 | 0.0 | 3.17 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.03 Modify | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.13 Other | | 0.01919 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9182 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9182 -389.3791 -389.3791 -1.3146726 -3.0202381 -0.30823589 -0.61554365 -389.3791 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: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 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 : 9182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9182 -389.3791 -389.3791 -1.3146726 -3.0202381 -0.30823589 -0.61554365 -389.3791 0 9200 -389.3791 -389.3791 -0.023527238 -0.078195229 0.011532428 -0.0039189126 -389.3791 0 9300 -389.3791 -389.3791 -0.00039471501 -0.00042788203 -0.00039393979 -0.0003623232 -389.3791 0 9400 -389.3791 -389.3791 -3.8918043e-05 3.4851185e-05 -8.6857892e-05 -6.4747421e-05 -389.3791 0 9500 -389.3791 -389.3791 -5.8128999e-06 -1.7612847e-05 1.3488035e-06 -1.1746562e-06 -389.3791 0 9600 -389.3791 -389.3791 5.3924871e-07 4.5299699e-07 8.9405074e-07 2.706984e-07 -389.3791 0 9700 -389.3791 -389.3791 1.6563744e-10 3.8691284e-09 -6.5517408e-09 3.1795246e-09 -389.3791 0 9800 -389.3791 -389.3791 4.4087616e-10 -5.9154007e-11 5.8346533e-09 -4.4528708e-09 -389.3791 0 9891 -389.3791 -389.3791 -1.8596227e-09 1.9887228e-09 -4.4442707e-09 -3.1233201e-09 -389.3791 0 Loop time of 0.397671 on 1 procs for 709 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 = -389.379103295 -389.379103341 -389.379103341 Force two-norm initial, final = 0.00377502 1.0015e-11 Force max component initial, final = 0.00365043 5.37157e-12 Final line search alpha, max atom move = 1 5.37157e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34437 | 0.34437 | 0.34437 | 0.0 | 86.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012547 | 0.012547 | 0.012547 | 0.0 | 3.16 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.14 Other | | 0.04011 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9891 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9891 -389.3791 -389.3791 -1.3153361 -3.0212716 -0.30855315 -0.61618361 -389.3791 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: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 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 : 9891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9891 -389.3791 -389.3791 -1.3153361 -3.0212716 -0.30855315 -0.61618361 -389.3791 0 9900 -389.3791 -389.3791 0.13515198 -0.38260461 0.47460148 0.31345906 -389.3791 0 10000 -389.3791 -389.3791 0.0021788773 0.009233203 -0.0023993135 -0.00029725777 -389.3791 0 10045 -389.3791 -389.3791 -0.00053391751 0.00052067118 -0.0012594007 -0.00086302302 -389.3791 0 Loop time of 0.08495 on 1 procs for 154 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 = -389.379103436 -389.379103482 -389.379103482 Force two-norm initial, final = 0.00377644 2.23663e-06 Force max component initial, final = 0.00365167 1.52217e-06 Final line search alpha, max atom move = 1 1.52217e-06 Iterations, force evaluations = 154 308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073574 | 0.073574 | 0.073574 | 0.0 | 86.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026295 | 0.0026295 | 0.0026295 | 0.0 | 3.10 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.03 Modify | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.13 Other | | 0.00861 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10045 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10045 -389.3791 -389.3791 0.65715341 1.5113257 0.15308709 0.30704746 -389.3791 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: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 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 : 10045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10045 -389.3791 -389.3791 0.65715341 1.5113257 0.15308709 0.30704746 -389.3791 0 10080 -389.3791 -389.3791 0.00028710432 0.00020696898 0.0054352784 -0.0047809344 -389.3791 0 Loop time of 0.0199959 on 1 procs for 35 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.37910335 -389.379103361 -389.379103361 Force two-norm initial, final = 0.00188863 1.90043e-05 Force max component initial, final = 0.00182666 6.56936e-06 Final line search alpha, max atom move = 1 6.56936e-06 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017315 | 0.017315 | 0.017315 | 0.0 | 86.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.12 Other | | 0.002025 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10080 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10080 -389.3791 -389.3791 0.65780374 1.5107524 0.15970199 0.30295687 -389.3791 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: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 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 : 10080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10080 -389.3791 -389.3791 0.65780374 1.5107524 0.15970199 0.30295687 -389.3791 0 10100 -389.3791 -389.3791 -0.0044802269 -0.0093662602 -0.00084847457 -0.003225946 -389.3791 0 10142 -389.3791 -389.3791 -0.001867309 -0.0047857285 0.0041165898 -0.0049327882 -389.3791 0 Loop time of 0.0358441 on 1 procs for 62 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 = -389.379103329 -389.379103341 -389.379103341 Force two-norm initial, final = 0.00188768 9.70757e-06 Force max component initial, final = 0.00182597 5.96202e-06 Final line search alpha, max atom move = 1 5.96202e-06 Iterations, force evaluations = 62 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030973 | 0.030973 | 0.030973 | 0.0 | 86.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 3.08 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.07 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.14 Other | | 0.003691 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10142 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10142 -389.3791 -389.3791 0.65548744 1.5055008 0.15830386 0.30265766 -389.3791 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: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 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 : 10142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10142 -389.3791 -389.3791 0.65548744 1.5055008 0.15830386 0.30265766 -389.3791 0 10200 -389.3791 -389.3791 -2.0581187e-05 -8.2200768e-06 -0.00030837419 0.0002548507 -389.3791 0 10300 -389.3791 -389.3791 -3.3943148e-06 3.5946202e-06 6.9252212e-07 -1.4470087e-05 -389.3791 0 10400 -389.3791 -389.3791 5.708705e-07 6.9689212e-07 3.3826456e-07 6.7745481e-07 -389.3791 0 10424 -389.3791 -389.3791 -1.8184867e-06 -1.412823e-06 -2.5508449e-06 -1.4917923e-06 -389.3791 0 Loop time of 0.157911 on 1 procs for 282 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 = -389.379103408 -389.37910342 -389.37910342 Force two-norm initial, final = 0.00188142 3.96592e-09 Force max component initial, final = 0.00181963 3.08309e-09 Final line search alpha, max atom move = 1 3.08309e-09 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13682 | 0.13682 | 0.13682 | 0.0 | 86.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050044 | 0.0050044 | 0.0050044 | 0.0 | 3.17 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.03 Modify | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.13 Other | | 0.01584 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10424 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10424 -389.3791 -389.3791 -0.32867465 -0.75510269 -0.077079009 -0.15384223 -389.3791 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: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 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 : 10424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10424 -389.3791 -389.3791 -0.32867465 -0.75510269 -0.077079009 -0.15384223 -389.3791 0 10500 -389.3791 -389.3791 -0.0019505336 0.00092106291 -0.003879054 -0.0028936098 -389.3791 0 10600 -389.3791 -389.3791 -5.2194214e-07 -3.4198483e-06 1.2804362e-06 5.7358567e-07 -389.3791 0 10610 -389.3791 -389.3791 -6.6891492e-06 1.4218474e-05 -2.0658696e-05 -1.3627226e-05 -389.3791 0 Loop time of 0.102396 on 1 procs for 186 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 = -389.379103365 -389.379103368 -389.379103368 Force two-norm initial, final = 0.000943798 3.46262e-08 Force max component initial, final = 0.000912658 2.49692e-08 Final line search alpha, max atom move = 1 2.49692e-08 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088811 | 0.088811 | 0.088811 | 0.0 | 86.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003248 | 0.003248 | 0.003248 | 0.0 | 3.17 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.02 Modify | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.14 Other | | 0.01017 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10610 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10610 -389.3791 -389.3791 -0.32872109 -0.75515183 -0.077116998 -0.15389444 -389.3791 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: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 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 : 10610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10610 -389.3791 -389.3791 -0.32872109 -0.75515183 -0.077116998 -0.15389444 -389.3791 0 10700 -389.3791 -389.3791 -0.00014402097 4.3127124e-06 -0.00024760044 -0.00018877519 -389.3791 0 10741 -389.3791 -389.3791 9.3016133e-05 -0.00087689079 0.00070838485 0.00044755434 -389.3791 0 Loop time of 0.07212 on 1 procs for 131 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 = -389.379103338 -389.379103341 -389.379103341 Force two-norm initial, final = 0.000943874 1.46954e-06 Force max component initial, final = 0.000912717 1.05986e-06 Final line search alpha, max atom move = 1 1.05986e-06 Iterations, force evaluations = 131 262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062568 | 0.062568 | 0.062568 | 0.0 | 86.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022478 | 0.0022478 | 0.0022478 | 0.0 | 3.12 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.02 Modify | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.14 Other | | 0.007189 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10741 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10741 -389.3791 -389.3791 -0.32866264 -0.75610746 -0.076407579 -0.15347287 -389.3791 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: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 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 : 10741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10741 -389.3791 -389.3791 -0.32866264 -0.75610746 -0.076407579 -0.15347287 -389.3791 0 10800 -389.3791 -389.3791 0.010071891 0.0056093483 0.013437505 0.011168818 -389.3791 0 10900 -389.3791 -389.3791 2.3251585e-06 -1.8281491e-05 1.5609261e-05 9.6477056e-06 -389.3791 0 11000 -389.3791 -389.3791 7.4656026e-07 1.5167707e-06 2.8038105e-07 4.4252904e-07 -389.3791 0 11100 -389.3791 -389.3791 9.3097451e-08 9.8678861e-08 7.7919953e-08 1.0269354e-07 -389.3791 0 11140 -389.3791 -389.3791 9.9727868e-09 5.0533315e-09 1.8613149e-08 6.2518802e-09 -389.3791 0 Loop time of 0.225509 on 1 procs for 399 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 = -389.379103336 -389.379103338 -389.379103338 Force two-norm initial, final = 0.000944807 2.6938e-11 Force max component initial, final = 0.000913871 2.24968e-11 Final line search alpha, max atom move = 1 2.24968e-11 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19428 | 0.19428 | 0.19428 | 0.0 | 86.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078053 | 0.0078053 | 0.0078053 | 0.0 | 3.46 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.14 Other | | 0.02305 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:06 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 ***********************************************************